Mercurial > repos > bgruening > ctb_im_max_min_picker
changeset 0:2d9ca306538d draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:23:34 -0400 |
| parents | |
| children | a20b87a3dc19 |
| files | macros.xml max_min_picker.xml test-data/Kinase_inhibs.sdf test-data/XChemReactionMaker1.sdf test-data/cluster_butina_matrix_output1.tsv test-data/cluster_butina_output1.sdf test-data/constrained_conf_gen_output1.sdf test-data/dhfr_3d.sdf test-data/hits-17.sdf test-data/pbf_ev_output1.sdf test-data/poses.sdf test-data/pyrimethamine.mol test-data/ref_mol.sdf test-data/rxn_maker_output1.sdf test-data/screen_output1.sdf test-data/screen_output2.sdf test-data/sdf-aliphatic-primary-amines-175.sdf test-data/standardize_output1.sdf test-data/standardize_output2.sdf test-data/sulfonyl_chloride.sdf |
| diffstat | 20 files changed, 271061 insertions(+), 0 deletions(-) [+] |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,37 @@ +<macros> + <token name="@TOOL_VERSION@">1.1.3</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">im-pipelines</requirement> + </requirements> + </xml> + + <xml name="input"> + <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF or JSON format"/> + </xml> + + <xml name="outputs" token_output_format="sdf" token_filetype="sdf"> + <outputs> + <data name="outfile" format="@FILETYPE@" label="Output (@FILETYPE@) for ${tool.name}" from_work_dir="outp.@OUTPUT_FORMAT@"/> + <data name="logfile" format="txt" label="Logfile for ${tool.name}"/> + </outputs> + </xml> + + <xml name="citations"> + <citations> + <citation type="bibtex"> + @article{rdkit, + author = {Greg Landrum and others}, + title = {RDKit: Open-source cheminformatics}, + url = {http://www.rdkit.org} + }</citation> + <citation type="bibtex"> + @article{im-pipelines, + author = {Tim Dudgeon and others}, + title = {InformaticsMatters pipeline components for cheminformatics and computational chemistry.}, + url = {https://github.com/InformaticsMatters/pipelines} + }</citation> + <yield /> + </citations> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/max_min_picker.xml Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,98 @@ +<tool id="ctb_im_max_min_picker" name="Pick" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>diverse compounds from a library with Butina clustering</description> + <macros> + <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> + </macros> + <expand macro="requirements" /> + <command detect_errors="exit_code"><![CDATA[ + max_min_picker + -i '$infile' + -if sdf + -t '$threshold' + -d '$descriptor_opts' + #if $number != '' + -n $number + #end if + --fragment-method '$fragment_opts' + #if $seedfile + -s '$seedfile' + #end if + $out_fragment + --meta + -o outp + -of sdf &>> $logfile && + cat outp_metrics.txt &>> $logfile && + gzip -d outp.sdf.gz + ]]></command> + <inputs> + <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF or JSON format"/> + <param name="threshold" type="float" label="Similarity threshold" value="0.7" min="0" max="1" help="1.0 means identical"/> + <param name="descriptor_opts" type="select" label="Type of descriptor or fingerprint" help="Default is morgan2"> + <option value="maccs">maccs</option> + <option value="morgan2" selected="true">morgan2</option> + <option value="morgan3">morgan3</option> + </param> + <param name="number" type="integer" optional="true" label="Maximum number to pick for diverse subset selection" help="ABC"/> + <param name="fragment_opts" type="select" label="Fragment" help="Approach to find biggest fragment, if more than one is found"> + <option value="hac" selected="true">Biggest by heavy atom count</option> + <option value="mw">Biggest by molecular weight</option> + </param> + <param name="seedfile" type="data" format="sdf" optional="true" label="Seed file" help="Optional file containing any seed molecules that have already been picked"/> + <param name="out_fragment" type="boolean" label="Output fragment" truevalue="--output-fragment" falsevalue="" help="Output the biggest fragment rather than the original molecule"/> + </inputs> + + <expand macro="outputs" /> + + <tests> + <test> + <param name="infile" value="Kinase_inhibs.sdf" ftype="sdf"/> + <param name="threshold" value="0.5"/> + <param name="descriptor_opts" value="morgan2" /> + <param name="fragment_opts" value="hac" /> + <output name="outfile" ftype='sdf'> + <assert_contents> + <has_text_matching expression="^([^\$]+?\$\$\$\$){33}?$"/> + </assert_contents> + </output> + <output name="logfile"> + <assert_contents> + <has_text text="36 candidates 36 total"/> + <has_text text="Output 33 molecules"/> + </assert_contents> + </output> + </test> + </tests> + <help> +<![CDATA[ + +.. class:: infomark + +**What this tool does** + +This molecule selects a subset from a library, ensuring the subset reflects the diversity of the library overall by applying Butina clustering. + + +----- + +.. class:: infomark + +**Input** + +| - Compounds in `SDF Format`_ +| - Various options: similarity threshold, type of fingerprint, seem molecule. + +.. _SDF Format: http://en.wikipedia.org/wiki/Chemical_table_file + + +----- + +.. class:: infomark + + **Output** + +SD-file containing picked compounds. + +]]></help> + <expand macro="citations" /> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Kinase_inhibs.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,2823 @@ + + SciTegic01171120562D + + 26 30 0 0 0 0 999 V2000 + -8.6396 0.9568 0.0000 O 0 0 + -7.6023 1.5602 0.0000 C 0 0 + -7.6071 3.0602 0.0000 C 0 0 + -6.3104 3.8143 0.0000 C 0 0 + -5.0090 3.0685 0.0000 C 0 0 + -5.0040 1.5682 0.0000 C 0 0 + -6.3008 0.8143 0.0000 C 0 0 + -3.7006 0.8244 0.0000 C 0 0 + -3.7006 -0.6045 0.0000 N 0 0 + -2.4915 -1.3190 0.0000 C 0 0 + -2.5059 -2.8197 0.0000 N 0 0 + -1.2156 -3.5847 0.0000 C 0 0 + -1.2329 -5.0846 0.0000 C 0 0 + -2.5404 -5.8196 0.0000 O 0 0 + -3.8308 -5.0547 0.0000 C 0 0 + -3.8135 -3.5548 0.0000 C 0 0 + -1.2274 -0.6045 0.0000 C 0 0 + 0.0000 -1.3190 0.0000 O 0 0 + 1.2274 -0.6045 0.0000 C 0 0 + 2.4732 -1.3190 0.0000 N 0 0 + 3.7372 -0.6045 0.0000 C 0 0 + 3.7372 0.8244 0.0000 C 0 0 + 2.4732 1.5389 0.0000 C 0 0 + 1.2274 0.8244 0.0000 C 0 0 + -1.2274 0.8244 0.0000 C 0 0 + -2.4915 1.5389 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 11 16 1 0 + 10 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 19 24 1 0 + 24 25 1 0 + 17 25 2 0 + 25 26 1 0 + 8 26 2 0 +M END +> <mr_id> +4358263 + +> <SMI> +Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 + +$$$$ + + SciTegic01171120562D + + 43 51 0 0 1 0 999 V2000 + -4.7204 3.3431 0.0000 C 0 0 + -4.1471 2.2890 0.0000 O 0 0 + -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 1 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 + 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 + -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 + -0.9800 -0.7800 0.0000 N 0 0 + -2.1300 -1.4600 0.0000 C 0 0 + -3.3200 -0.7600 0.0000 C 0 0 + -4.5500 -1.4800 0.0000 C 0 0 + -4.5800 -2.7700 0.0000 C 0 0 + -3.3400 -3.4700 0.0000 C 0 0 + -2.1300 -2.7900 0.0000 C 0 0 + 0.2400 -2.7700 0.0000 C 0 0 + 1.4300 -3.4700 0.0000 C 0 0 + 1.7600 -4.9700 0.0000 C 0 0 + 3.2600 -5.0800 0.0000 N 0 0 + 3.8500 -3.6300 0.0000 C 0 0 + 4.9971 -3.2777 0.0000 O 0 0 + 2.6600 -2.7500 0.0000 C 0 0 + 2.6800 -1.4600 0.0000 C 0 0 + 3.7900 0.5600 0.0000 C 0 0 + 4.9600 1.2800 0.0000 C 0 0 + 4.9600 2.6300 0.0000 C 0 0 + 3.8100 3.2900 0.0000 C 0 0 + 2.6400 2.5900 0.0000 C 0 0 + 2.6400 1.2400 0.0000 C 0 0 + 1.4900 0.5400 0.0000 N 0 0 + 1.4500 -0.7600 0.0000 C 0 0 + 0.2400 -1.4400 0.0000 C 0 0 + -2.5511 4.8030 0.0000 N 0 0 + -1.9442 5.8382 0.0000 C 0 0 + -4.0519 4.8135 0.0000 C 0 0 + -4.6588 3.7783 0.0000 O 0 0 + -4.7941 6.1180 0.0000 C 0 0 + -6.2940 6.1306 0.0000 C 0 0 + -7.0331 7.4359 0.0000 C 0 0 + -6.2722 8.7286 0.0000 C 0 0 + -4.7723 8.7160 0.0000 C 0 0 + -4.0332 7.4108 0.0000 C 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 11 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 25 30 2 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 1 0 + 39 40 2 0 + 40 41 1 0 + 41 42 2 0 + 42 43 1 0 + 38 43 2 0 +M END +> <mr_id> +8573 + +> <SMI> +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +$$$$ + + SciTegic01171120562D + + 25 28 0 0 0 0 999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 + -5.1815 5.2608 0.0000 C 0 0 + -3.8807 6.0076 0.0000 C 0 0 + -2.5835 5.2544 0.0000 C 0 0 + -2.5870 3.7544 0.0000 C 0 0 + -1.2907 2.9981 0.0000 N 0 0 + -1.2964 1.4973 0.0000 C 0 0 + -2.6111 0.7486 0.0000 N 0 0 + -2.6111 -0.7486 0.0000 N 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -1.2907 -2.9981 0.0000 C 0 0 + -2.5870 -3.7544 0.0000 C 0 0 + -2.5835 -5.2544 0.0000 C 0 0 + -3.8807 -6.0076 0.0000 C 0 0 + -5.1815 -5.2608 0.0000 N 0 0 + -5.1852 -3.7608 0.0000 C 0 0 + -3.8880 -3.0076 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + -3.8880 3.0076 0.0000 C 0 0 + -5.1852 3.7608 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 12 17 2 0 + 10 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 7 23 2 0 + 18 23 1 0 + 5 24 2 0 + 24 25 1 0 + 2 25 2 0 +M END +> <mr_id> +4027 + +> <SMI> +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +$$$$ + + SciTegic01171120562D + + 26 28 0 0 1 0 999 V2000 + -1.2878 3.1508 0.0000 C 0 0 + -2.3292 3.7470 0.0000 C 0 0 + -3.6267 2.9927 0.0000 C 0 0 2 0 0 0 + -4.9300 3.7369 0.0000 C 0 0 + -4.9364 4.9369 0.0000 O 0 0 + -3.6187 1.4919 0.0000 N 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 N 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + -0.9971 -3.0138 0.0000 N 0 0 + -2.2935 -3.7700 0.0000 C 0 0 + -2.2878 -5.2708 0.0000 C 0 0 + -3.5824 -6.0284 0.0000 C 0 0 + -3.5736 -7.5284 0.0000 C 0 0 + -2.2702 -8.2708 0.0000 C 0 0 + -0.9756 -7.5132 0.0000 C 0 0 + -0.9844 -6.0132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 N 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 2.1812 2.6271 0.0000 C 0 0 + 3.3556 2.8737 0.0000 C 0 0 + 1.3808 3.5211 0.0000 C 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 12 17 2 0 + 9 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 2 0 + 25 26 1 0 + 7 26 2 0 +M END +> <mr_id> +600 + +> <SMI> +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +$$$$ + + SciTegic01171120562D + + 25 28 0 0 0 0 999 V2000 + 2.3383 -1.3500 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + -2.5987 1.5004 0.0000 C 0 0 + -2.7390 2.9810 0.0000 N 0 0 + -4.2067 3.2905 0.0000 C 0 0 + -4.9546 1.9903 0.0000 C 0 0 + -3.9492 0.8772 0.0000 N 0 0 + -6.4469 1.8311 0.0000 C 0 0 + -7.4153 2.9701 0.0000 C 0 0 + -8.8906 2.6991 0.0000 C 0 0 + -9.3937 1.2860 0.0000 N 0 0 + -8.4213 0.1438 0.0000 C 0 0 + -6.9460 0.4147 0.0000 C 0 0 + -4.8193 4.6606 0.0000 C 0 0 + -4.0353 5.9336 0.0000 C 0 0 + -4.7489 7.2530 0.0000 C 0 0 + -6.2483 7.2947 0.0000 C 0 0 + -6.8192 8.3502 0.0000 F 0 0 + -7.0341 6.0170 0.0000 C 0 0 + -6.3205 4.6976 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 13 18 2 0 + 10 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 22 24 2 0 + 24 25 1 0 + 19 25 2 0 +M END +> <mr_id> +8393 + +> <SMI> +Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + SciTegic01171120562D + + 27 30 0 0 0 0 999 V2000 + 3.6375 -0.9049 0.0000 C 0 0 + 2.5973 -1.5031 0.0000 S 0 0 + 2.5956 -2.7031 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + -2.5987 1.5004 0.0000 C 0 0 + -2.7390 2.9810 0.0000 N 0 0 + -4.2067 3.2905 0.0000 C 0 0 + -4.9546 1.9903 0.0000 C 0 0 + -3.9492 0.8772 0.0000 N 0 0 + -6.4469 1.8311 0.0000 C 0 0 + -7.4153 2.9701 0.0000 C 0 0 + -8.8906 2.6991 0.0000 C 0 0 + -9.3937 1.2860 0.0000 N 0 0 + -8.4213 0.1438 0.0000 C 0 0 + -6.9460 0.4147 0.0000 C 0 0 + -4.8193 4.6606 0.0000 C 0 0 + -4.0353 5.9336 0.0000 C 0 0 + -4.7489 7.2530 0.0000 C 0 0 + -6.2483 7.2947 0.0000 C 0 0 + -6.8192 8.3502 0.0000 F 0 0 + -7.0341 6.0170 0.0000 C 0 0 + -6.3205 4.6976 0.0000 C 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 4 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 15 20 2 0 + 12 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 24 26 2 0 + 26 27 1 0 + 21 27 2 0 +M END +> <mr_id> +3250 + +> <SMI> +CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + SciTegic01171120562D + + 29 33 0 0 0 0 999 V2000 + -12.5295 0.6317 0.0000 N 0 0 + -11.9608 1.6884 0.0000 C 0 0 + -12.5918 2.7091 0.0000 O 0 0 + -10.4606 1.7327 0.0000 C 0 0 + -9.6699 0.4580 0.0000 C 0 0 + -8.1707 0.5054 0.0000 C 0 0 + -7.4652 1.8235 0.0000 C 0 0 + -8.2527 3.1022 0.0000 C 0 0 + -9.7520 3.0548 0.0000 C 0 0 + -5.9730 1.9836 0.0000 C 0 0 + -4.9669 0.8711 0.0000 N 0 0 + -3.6168 1.4950 0.0000 C 0 0 + -3.7580 2.9756 0.0000 C 0 0 + -5.2259 3.2843 0.0000 N 0 0 + -2.6389 3.9757 0.0000 C 0 0 + -1.1867 3.6217 0.0000 C 0 0 + -0.1511 4.7069 0.0000 C 0 0 + -0.5731 6.1463 0.0000 C 0 0 + -2.0307 6.5006 0.0000 C 0 0 + -3.0662 5.4154 0.0000 N 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 O 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 1.7138 1.2033 0.0000 O 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 4 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 15 20 2 0 + 12 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 2 0 + 28 29 1 0 + 21 29 2 0 +M END +> <mr_id> +4347423 + +> <SMI> +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +$$$$ + + SciTegic01171120562D + + 32 34 0 0 0 0 999 V2000 + 3.6331 -3.6060 0.0000 C 0 0 + 2.5951 -3.0039 0.0000 N 0 0 + 2.5973 -1.5031 0.0000 C 0 0 + 3.6375 -0.9049 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -0.0031 3.0008 0.0000 O 0 0 + -1.3039 3.7494 0.0000 C 0 0 + -1.3092 5.2494 0.0000 C 0 0 + -2.6108 5.9949 0.0000 C 0 0 + -3.9073 5.2404 0.0000 C 0 0 + -5.2112 5.9836 0.0000 N 0 0 + -6.5072 5.2269 0.0000 C 0 0 + -6.5010 4.0269 0.0000 O 0 0 + -7.8111 5.9701 0.0000 N 0 0 + -9.1072 5.2134 0.0000 C 0 0 + -10.4114 5.9543 0.0000 C 0 0 + -11.7053 5.1953 0.0000 C 0 0 + -11.6949 3.6953 0.0000 C 0 0 + -12.7299 3.0882 0.0000 Cl 0 0 + -10.3907 2.9543 0.0000 C 0 0 + -9.0969 3.7133 0.0000 C 0 0 + -10.3803 1.4536 0.0000 C 0 0 + -11.4150 0.8457 0.0000 F 0 0 + -9.3367 0.8611 0.0000 F 0 0 + -10.3714 0.2536 0.0000 F 0 0 + -3.9021 3.7404 0.0000 C 0 0 + -2.6005 2.9949 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 22 23 1 0 + 17 23 2 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 2 0 + 28 29 1 0 + 9 29 2 0 + 7 30 1 0 + 30 31 2 0 + 31 32 1 0 + 5 32 2 0 +M END +> <mr_id> +4255941 + +> <SMI> +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 + +$$$$ + + SciTegic01171120562D + + 35 42 0 0 1 0 999 V2000 + -1.9455 5.8387 0.0000 C 0 0 + -2.5513 4.8029 0.0000 N 0 0 + -1.8100 3.5000 0.0000 C 0 0 2 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 + 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 + -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 + -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 + -4.1471 2.2892 0.0000 O 0 0 + -4.7748 1.2665 0.0000 C 0 0 + -0.9800 -0.7800 0.0000 N 0 0 + -2.1300 -1.4600 0.0000 C 0 0 + -3.3200 -0.7600 0.0000 C 0 0 + -4.5500 -1.4800 0.0000 C 0 0 + -4.5800 -2.7700 0.0000 C 0 0 + -3.3400 -3.4700 0.0000 C 0 0 + -2.1300 -2.7900 0.0000 C 0 0 + 0.2400 -2.7700 0.0000 C 0 0 + 1.4300 -3.4700 0.0000 C 0 0 + 1.7600 -4.9700 0.0000 C 0 0 + 3.2600 -5.0800 0.0000 N 0 0 + 3.8500 -3.6300 0.0000 C 0 0 + 4.9971 -3.2777 0.0000 O 0 0 + 2.6600 -2.7500 0.0000 C 0 0 + 2.6800 -1.4600 0.0000 C 0 0 + 3.7900 0.5600 0.0000 C 0 0 + 4.9600 1.2800 0.0000 C 0 0 + 4.9600 2.6300 0.0000 C 0 0 + 3.8100 3.2900 0.0000 C 0 0 + 2.6400 2.5900 0.0000 C 0 0 + 2.6400 1.2400 0.0000 C 0 0 + 1.4900 0.5400 0.0000 N 0 0 + 1.4500 -0.7600 0.0000 C 0 0 + 0.2400 -1.4400 0.0000 C 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 3 9 1 0 + 9 10 1 6 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 13 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 27 32 2 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +M END +> <mr_id> +66 + +> <SMI> +CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 + +$$$$ + + SciTegic01171120562D + + 32 35 0 0 1 0 999 V2000 + 7.1381 -2.1568 0.0000 C 0 0 + 6.0456 -2.6531 0.0000 C 0 0 + 4.7409 -1.9129 0.0000 N 0 0 + 3.6552 -2.9294 0.0000 C 0 0 + 2.1855 -2.6254 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 C 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 3.7889 0.0269 0.0000 O 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -3.3560 -1.3452 0.0000 F 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 4.2542 -4.2907 0.0000 C 0 0 + 3.6559 -5.3308 0.0000 C 0 0 + 5.7448 -4.1226 0.0000 C 0 0 + 6.7580 -5.2264 0.0000 C 0 0 + 6.3978 -6.3710 0.0000 O 0 0 + 8.2231 -4.9012 0.0000 N 0 0 + 9.2380 -6.0068 0.0000 C 0 0 + 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 + 11.0634 -4.5369 0.0000 O 0 0 + 11.7181 -6.7872 0.0000 C 0 0 + 13.1833 -6.4620 0.0000 N 0 0 + 14.1993 -7.5656 0.0000 C 0 0 + 15.6630 -7.2376 0.0000 C 0 0 + 16.1108 -5.8060 0.0000 O 0 0 + 15.0949 -4.7024 0.0000 C 0 0 + 13.6312 -5.0304 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 6 16 1 0 + 10 16 2 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 6 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> +4362206 + +> <SMI> +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +$$$$ + + SciTegic01171120562D + + 33 37 0 0 0 0 999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 + 1.2990 -0.7500 0.0000 N 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 N 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + -2.5987 1.5004 0.0000 C 0 0 + -2.6012 3.0004 0.0000 C 0 0 + -3.9015 3.7484 0.0000 C 0 0 + -3.9069 5.2492 0.0000 N 0 0 + -5.2089 5.9957 0.0000 C 0 0 + -5.3543 7.4758 0.0000 C 0 0 + -6.8231 7.7802 0.0000 C 0 0 + -7.3167 8.8740 0.0000 C 0 0 + -7.5665 6.4774 0.0000 N 0 0 + -6.5572 5.3678 0.0000 N 0 0 + -5.1993 2.9963 0.0000 N 0 0 + -5.1969 1.4963 0.0000 C 0 0 + -6.4939 0.7411 0.0000 S 0 0 + -6.4894 -0.7597 0.0000 C 0 0 + -7.7846 -1.5163 0.0000 C 0 0 + -7.7770 -3.0163 0.0000 C 0 0 + -6.4742 -3.7597 0.0000 C 0 0 + -6.4636 -5.2605 0.0000 N 0 0 + -5.1590 -6.0025 0.0000 C 0 0 + -4.1238 -5.3955 0.0000 O 0 0 + -5.1483 -7.5033 0.0000 C 0 0 + -4.3923 -8.7072 0.0000 C 0 0 + -5.8923 -8.7147 0.0000 C 0 0 + -5.1790 -3.0032 0.0000 C 0 0 + -5.1866 -1.5032 0.0000 C 0 0 + -3.8967 0.7484 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 12 17 1 0 + 10 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 28 30 1 0 + 24 31 2 0 + 31 32 1 0 + 21 32 2 0 + 19 33 1 0 + 8 33 2 0 +M END +> <mr_id> +4270681 + +> <SMI> +CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 + +$$$$ + + SciTegic01171120562D + + 28 31 0 0 0 0 999 V2000 + -3.8915 7.2028 0.0000 F 0 0 + -3.8958 6.0028 0.0000 C 0 0 + -2.5995 5.2481 0.0000 C 0 0 + -2.6050 3.7481 0.0000 C 0 0 + -3.9067 3.0027 0.0000 C 0 0 + -3.9091 1.5019 0.0000 S 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 1.2964 -2.9980 0.0000 C 0 0 + 2.5942 -3.7503 0.0000 C 0 0 + 3.6345 -3.1520 0.0000 Cl 0 0 + 2.5918 -5.2503 0.0000 C 0 0 + 1.2915 -5.9981 0.0000 C 0 0 + -0.0063 -5.2460 0.0000 C 0 0 + -0.0038 -3.7460 0.0000 C 0 0 + -1.0421 -3.1443 0.0000 Cl 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 3.6321 -1.3486 0.0000 O 0 0 + 2.5929 0.7486 0.0000 N 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 N 0 0 + -1.2964 1.4973 0.0000 N 0 0 + -5.2030 3.7575 0.0000 C 0 0 + -6.2444 3.1613 0.0000 F 0 0 + -5.1976 5.2575 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 12 18 2 0 + 18 19 1 0 + 11 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 10 24 1 0 + 24 25 1 0 + 7 25 2 0 + 5 26 2 0 + 26 27 1 0 + 26 28 1 0 + 2 28 2 0 +M END +> <mr_id> +13932 + +> <SMI> +Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 + +$$$$ + + SciTegic01171120562D + + 30 33 0 0 0 0 999 V2000 + -3.9072 2.7019 0.0000 C 0 0 + -3.9091 1.5019 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 1.2995 2.9981 0.0000 N 0 0 + 2.6003 3.7467 0.0000 C 0 0 + 3.8969 2.9922 0.0000 C 0 0 + 5.1985 3.7378 0.0000 C 0 0 + 5.2037 5.2377 0.0000 C 0 0 + 6.2450 5.8341 0.0000 Br 0 0 + 3.9072 5.9922 0.0000 C 0 0 + 2.6056 5.2467 0.0000 C 0 0 + 1.5685 5.8503 0.0000 F 0 0 + 2.5929 0.7486 0.0000 N 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 N 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -3.9091 -1.5019 0.0000 O 0 0 + -3.9067 -3.0027 0.0000 C 0 0 + -5.2049 -3.7560 0.0000 C 0 0 + -5.2047 -5.2560 0.0000 C 0 0 + -6.5036 -6.0062 0.0000 C 0 0 + -7.8028 -5.2564 0.0000 N 0 0 + -8.8419 -5.8566 0.0000 C 0 0 + -7.8030 -3.7564 0.0000 C 0 0 + -6.5041 -3.0062 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 11 13 2 0 + 13 14 1 0 + 8 14 2 0 + 14 15 1 0 + 6 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 5 19 1 0 + 19 20 2 0 + 20 21 1 0 + 3 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 29 30 1 0 + 24 30 1 0 +M END +> <mr_id> +13669 + +> <SMI> +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 + +$$$$ + + SciTegic01171120562D + + 28 31 0 0 0 0 999 V2000 + -7.2684 9.8756 0.0000 C 0 0 + -6.2336 10.4833 0.0000 C 0 0 + -6.2447 11.9832 0.0000 C 0 0 + -4.9512 12.7428 0.0000 C 0 0 + -3.6467 12.0024 0.0000 C 0 0 + -2.6119 12.6100 0.0000 F 0 0 + -3.6355 10.5024 0.0000 C 0 0 + -2.3318 9.7589 0.0000 N 0 0 + -2.3229 8.2581 0.0000 C 0 0 + -3.3587 7.6522 0.0000 O 0 0 + -1.0191 7.5146 0.0000 N 0 0 + -1.0102 6.0138 0.0000 C 0 0 + 0.2918 5.2689 0.0000 C 0 0 + 0.2976 3.7689 0.0000 C 0 0 + -0.9982 3.0140 0.0000 C 0 0 + -2.3004 3.7588 0.0000 C 0 0 + -2.3063 5.2587 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 N 0 0 + 2.5889 0.0182 0.0000 N 0 0 + 1.7138 1.2033 0.0000 C 0 0 + 2.0825 2.3453 0.0000 N 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -4.9291 9.7428 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 12 17 2 0 + 15 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 18 27 2 0 + 22 27 1 0 + 7 28 1 0 + 2 28 2 0 +M END +> <mr_id> +4343227 + +> <SMI> +Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 + +$$$$ + + SciTegic01171120562D + + 28 31 0 0 0 0 999 V2000 + 0.9024 -2.0874 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 C 0 0 + 2.8923 -1.4292 0.0000 C 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -3.6217 1.4865 0.0000 N 0 0 + -4.9153 0.7255 0.0000 C 0 0 + -4.9050 -0.4745 0.0000 O 0 0 + -6.2216 1.4644 0.0000 C 0 0 + -6.2319 2.9644 0.0000 C 0 0 + -7.5360 3.7055 0.0000 C 0 0 + -8.8299 2.9467 0.0000 C 0 0 + -8.8197 1.4467 0.0000 N 0 0 + -7.5156 0.7056 0.0000 C 0 0 + -7.5085 -0.7952 0.0000 N 0 0 + -8.8042 -1.5526 0.0000 C 0 0 + -8.7971 -3.0534 0.0000 C 0 0 + -10.0910 -3.8122 0.0000 C 0 0 + -10.0809 -5.3122 0.0000 C 0 0 + -8.7768 -6.0534 0.0000 N 0 0 + -7.4829 -5.2947 0.0000 C 0 0 + -7.4930 -3.7947 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 12 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 20 25 2 0 + 8 26 1 0 + 26 27 2 0 + 27 28 1 0 + 6 28 2 0 + 2 28 1 0 +M END +> <mr_id> +4309480 + +> <SMI> +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +$$$$ + + SciTegic01171120562D + + 38 41 0 0 0 0 999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 + 2.5973 -1.5031 0.0000 C 0 0 + 1.2990 -0.7500 0.0000 N 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 N 0 0 + -2.6003 1.4977 0.0000 C 0 0 + -3.8990 0.7455 0.0000 C 0 0 + -3.8939 -0.7546 0.0000 C 0 0 + -5.1903 -1.5091 0.0000 C 0 0 + -6.4920 -0.7636 0.0000 C 0 0 + -7.7907 -1.5158 0.0000 N 0 0 + -9.0920 -0.7681 0.0000 C 0 0 + -9.0940 0.4319 0.0000 O 0 0 + -10.3907 -1.5203 0.0000 N 0 0 + -11.6919 -0.7725 0.0000 C 0 0 + -12.9910 -1.5225 0.0000 C 0 0 + -14.2901 -0.7725 0.0000 C 0 0 + -14.2901 0.7275 0.0000 C 0 0 + -15.5883 1.4806 0.0000 O 0 0 + -15.5861 2.9815 0.0000 C 0 0 + -16.8826 3.7360 0.0000 C 0 0 + -16.8774 5.2360 0.0000 C 0 0 + -18.1730 5.9936 0.0000 N 0 0 + -18.1671 7.1936 0.0000 C 0 0 + -15.5758 5.9815 0.0000 N 0 0 + -14.2793 5.2270 0.0000 C 0 0 + -14.2845 3.7271 0.0000 N 0 0 + -12.9910 1.4775 0.0000 C 0 0 + -11.6920 0.7275 0.0000 C 0 0 + -6.4972 0.7364 0.0000 C 0 0 + -5.2007 1.4909 0.0000 C 0 0 + -5.2060 2.9917 0.0000 C 0 0 + -6.2469 3.5887 0.0000 F 0 0 + -4.1686 3.5950 0.0000 F 0 0 + -5.2096 4.1917 0.0000 F 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 23 26 1 0 + 26 27 2 0 + 27 28 1 0 + 21 28 2 0 + 19 29 2 0 + 29 30 1 0 + 16 30 2 0 + 11 31 2 0 + 31 32 1 0 + 8 32 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 6 37 1 0 + 37 38 1 0 + 3 38 1 0 +M END +> <mr_id> +4210240 + +> <SMI> +CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 + +$$$$ + + SciTegic01171120562D + + 37 40 0 0 0 0 999 V2000 + -7.8008 4.0594 0.0000 C 0 0 + -7.8002 5.2594 0.0000 C 0 0 + -6.5006 6.0101 0.0000 N 0 0 + -6.4983 7.5109 0.0000 C 0 0 + -7.7964 8.2641 0.0000 C 0 0 + -7.7945 9.4641 0.0000 O 0 0 + -5.2025 5.2568 0.0000 C 0 0 + -5.2049 3.7560 0.0000 C 0 0 + -3.9067 3.0027 0.0000 C 0 0 + -3.9091 1.5019 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 1.2995 -2.9981 0.0000 N 0 0 + 2.6003 -3.7467 0.0000 C 0 0 + 2.7434 -5.2271 0.0000 C 0 0 + 4.2117 -5.5338 0.0000 C 0 0 + 4.8286 -6.8991 0.0000 C 0 0 + 6.3220 -7.0487 0.0000 C 0 0 + 7.0222 -6.0742 0.0000 O 0 0 + 6.9400 -8.4163 0.0000 N 0 0 + 8.4334 -8.5659 0.0000 C 0 0 + 9.0531 -9.9319 0.0000 C 0 0 + 10.5459 -10.0783 0.0000 C 0 0 + 11.4192 -8.8587 0.0000 C 0 0 + 10.7995 -7.4926 0.0000 C 0 0 + 11.4981 -6.5169 0.0000 F 0 0 + 9.3067 -7.3462 0.0000 C 0 0 + 4.9571 -4.2322 0.0000 N 0 0 + 3.9496 -3.1210 0.0000 N 0 0 + 2.5929 -0.7486 0.0000 N 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 N 0 0 + 0.0000 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 28 30 1 0 + 24 30 2 0 + 19 31 1 0 + 31 32 1 0 + 17 32 2 0 + 15 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 2 0 + 14 36 1 0 + 36 37 1 0 + 11 37 2 0 +M END +> <mr_id> +4345887 + +> <SMI> +CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 + +$$$$ + + SciTegic01171120562D + + 39 43 0 0 0 0 999 V2000 + 0.0203 11.5128 0.0000 C 0 0 + -0.8122 10.6485 0.0000 C 0 0 + -0.3969 9.2071 0.0000 C 0 0 + -1.4375 8.1268 0.0000 C 0 0 + -2.8881 8.4875 0.0000 C 0 0 + -3.3087 9.9292 0.0000 C 0 0 + -2.2681 11.0095 0.0000 C 0 0 + -4.0118 7.4927 0.0000 N 0 0 + -5.4782 7.8082 0.0000 N 0 0 + -6.2314 6.5110 0.0000 C 0 0 + -5.2305 5.3938 0.0000 C 0 0 + -3.8775 6.0115 0.0000 C 0 0 + -2.5812 5.2552 0.0000 N 0 0 + -2.5870 3.7544 0.0000 C 0 0 + -3.6288 3.1588 0.0000 O 0 0 + -1.2907 2.9981 0.0000 N 0 0 + -1.2964 1.4973 0.0000 C 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -1.2907 -2.9981 0.0000 O 0 0 + -2.5870 -3.7544 0.0000 C 0 0 + -2.5812 -5.2552 0.0000 C 0 0 + -3.8775 -6.0115 0.0000 N 0 0 + -3.8739 -7.5115 0.0000 C 0 0 + -5.1711 -8.2648 0.0000 C 0 0 + -6.4720 -7.5180 0.0000 O 0 0 + -6.4757 -6.0180 0.0000 C 0 0 + -5.1785 -5.2648 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + -7.7218 6.3581 0.0000 C 0 0 + -8.4254 7.3302 0.0000 C 0 0 + -8.2123 5.2629 0.0000 C 0 0 + -8.9155 6.2350 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 2 7 2 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 8 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 29 1 0 + 20 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 17 35 2 0 + 30 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 +M END +> <mr_id> +7815 + +> <SMI> +Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C + +$$$$ + + SciTegic01171120562D + + 25 27 0 0 0 0 999 V2000 + 14.5283 -3.2157 0.0000 C 0 0 + 13.4887 -3.8150 0.0000 C 0 0 + 13.4884 -5.0150 0.0000 C 0 0 + 14.5277 -4.4155 0.0000 C 0 0 + 12.1912 -3.0659 0.0000 C 0 0 + 12.0344 -1.5741 0.0000 C 0 0 + 10.5671 -1.2623 0.0000 N 0 0 + 9.8389 -2.5590 0.0000 C 0 0 + 8.3466 -2.7190 0.0000 C 0 0 + 7.7381 -4.0910 0.0000 S 0 0 + 6.2484 -4.2507 0.0000 C 0 0 + 5.4984 -5.5497 0.0000 C 0 0 + 4.0312 -5.2378 0.0000 N 0 0 + 3.8933 -3.7570 0.0000 C 0 0 + 2.5951 -3.0039 0.0000 N 0 0 + 2.5973 -1.5031 0.0000 C 0 0 + 3.6375 -0.9049 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 N 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + 5.2447 -3.1359 0.0000 S 0 0 + 10.8209 -3.6761 0.0000 O 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 14 24 1 0 + 11 24 1 0 + 8 25 1 0 + 5 25 1 0 +M END +> <mr_id> +4209966 + +> <SMI> +CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 + +$$$$ + + SciTegic01171120562D + + 29 33 0 0 0 0 999 V2000 + -10.5010 9.6183 0.0000 C 0 0 + -9.9159 8.5706 0.0000 N 0 0 + -8.4160 8.5493 0.0000 C 0 0 + -7.6846 7.2397 0.0000 C 0 0 + -8.4529 5.9513 0.0000 N 0 0 + -9.9528 5.9728 0.0000 C 0 0 + -10.6842 7.2824 0.0000 C 0 0 + -7.7211 4.6411 0.0000 C 0 0 + -8.4898 3.3588 0.0000 C 0 0 + -7.7577 2.0271 0.0000 C 0 0 + -6.2537 2.0182 0.0000 C 0 0 + -5.2684 0.8961 0.0000 N 0 0 + -3.9086 1.5029 0.0000 C 0 0 + -4.0309 2.9602 0.0000 N 0 0 + -5.4850 3.3005 0.0000 C 0 0 + -6.2015 4.6228 0.0000 C 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + -1.2928 2.6973 0.0000 N 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 1.2964 2.6973 0.0000 F 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 N 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -3.6486 -1.3517 0.0000 O 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 2 0 + 15 16 1 0 + 8 16 2 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 20 26 2 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> +4362207 + +> <SMI> +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +$$$$ + + SciTegic01171120562D + + 37 41 0 0 0 0 999 V2000 + 2.0907 -2.3426 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 N 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 4.0872 0.0382 0.0000 N 0 0 + 4.8208 1.3475 0.0000 C 0 0 + 6.3207 1.3698 0.0000 C 0 0 + 7.0514 2.6798 0.0000 C 0 0 + 6.2823 3.9676 0.0000 C 0 0 + 4.7825 3.9454 0.0000 C 0 0 + 4.0518 2.6354 0.0000 C 0 0 + 7.0134 5.2783 0.0000 C 0 0 + 8.2133 5.2968 0.0000 F 0 0 + 6.3978 6.3083 0.0000 F 0 0 + 7.5975 6.3266 0.0000 F 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -3.6217 1.4865 0.0000 O 0 0 + -4.9153 0.7255 0.0000 C 0 0 + -6.2219 1.4621 0.0000 C 0 0 + -7.5133 0.6990 0.0000 C 0 0 + -7.4980 -0.8010 0.0000 N 0 0 + -6.1914 -1.5377 0.0000 C 0 0 + -4.9001 -0.7745 0.0000 C 0 0 + -6.1761 -3.0384 0.0000 C 0 0 + -7.3795 -3.9124 0.0000 N 0 0 + -6.8992 -5.3335 0.0000 C 0 0 + -5.3993 -5.3158 0.0000 C 0 0 + -4.9526 -3.8839 0.0000 N 0 0 + -4.5045 -6.5175 0.0000 C 0 0 + -4.9789 -7.6197 0.0000 F 0 0 + -3.3126 -6.3777 0.0000 F 0 0 + -3.7873 -7.4796 0.0000 F 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 5 10 2 0 + 8 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 3 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 20 25 2 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 26 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 18 35 1 0 + 35 36 2 0 + 36 37 1 0 + 2 37 1 0 + 16 37 2 0 +M END +> <mr_id> +4349584 + +> <SMI> +Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 + +$$$$ + + SciTegic01171120562D + + 34 37 0 0 0 0 999 V2000 + -6.2193 5.8633 0.0000 F 0 0 + -5.1815 5.2608 0.0000 C 0 0 + -3.8807 6.0076 0.0000 C 0 0 + -2.5835 5.2544 0.0000 C 0 0 + -2.5870 3.7544 0.0000 C 0 0 + -1.2907 2.9981 0.0000 N 0 0 + -1.2964 1.4973 0.0000 C 0 0 + -2.6111 0.7486 0.0000 N 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 N 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 3.8911 -1.5017 0.0000 O 0 0 + 3.8890 -3.0026 0.0000 C 0 0 + 5.1872 -3.7556 0.0000 C 0 0 + 5.1850 -5.2565 0.0000 C 0 0 + 6.4832 -6.0096 0.0000 N 0 0 + 6.4833 -7.5096 0.0000 C 0 0 + 7.7823 -8.2596 0.0000 C 0 0 + 9.0814 -7.5096 0.0000 O 0 0 + 9.0814 -6.0096 0.0000 C 0 0 + 7.7824 -5.2596 0.0000 C 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 3.8911 1.5017 0.0000 N 0 0 + 3.8890 3.0026 0.0000 C 0 0 + 2.8487 3.6008 0.0000 O 0 0 + 5.1872 3.7556 0.0000 C 0 0 + 5.1855 4.9556 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + -3.8880 3.0076 0.0000 C 0 0 + -5.1852 3.7608 0.0000 C 0 0 + -6.2259 3.1633 0.0000 Cl 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 13 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 24 30 2 0 + 30 31 1 0 + 7 31 2 0 + 11 31 1 0 + 5 32 2 0 + 32 33 1 0 + 2 33 2 0 + 33 34 1 0 +M END +> <mr_id> +902 + +> <SMI> +Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl + +$$$$ + + SciTegic01171120562D + + 23 25 0 0 1 0 999 V2000 + -3.5973 1.8231 0.0000 C 0 0 + -3.5944 3.0231 0.0000 C 0 0 2 0 0 0 + -4.8917 3.7761 0.0000 C 0 0 + -4.8881 5.2761 0.0000 C 0 0 + -3.5873 6.0231 0.0000 N 0 0 + -2.2900 5.2700 0.0000 C 0 0 + -2.2935 3.7700 0.0000 C 0 0 2 0 0 0 + -0.9971 3.0138 0.0000 N 0 0 + 0.0446 3.6095 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -2.3155 0.7475 0.0000 N 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 N 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 N 0 0 + 2.5889 0.0182 0.0000 C 0 0 + 1.7138 1.2033 0.0000 C 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -3.5806 7.5239 0.0000 C 0 0 + -4.6174 8.1281 0.0000 O 0 0 + -2.2781 8.2693 0.0000 C 0 0 + -2.2714 9.7702 0.0000 C 0 0 + -2.2661 10.9701 0.0000 N 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 7 8 1 6 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 18 2 0 + 14 18 1 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 3 0 +M END +> <mr_id> +4362208 + +> <SMI> +C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N + +$$$$ + + SciTegic01171120562D + + 33 36 0 0 0 0 999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + -2.3383 -1.3500 0.0000 Cl 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + 0.0031 -3.0008 0.0000 N 0 0 + 1.3039 -3.7494 0.0000 C 0 0 + 2.3421 -3.1476 0.0000 O 0 0 + 1.3070 -5.2502 0.0000 C 0 0 + 2.5205 -6.1100 0.0000 C 0 0 + 2.0570 -7.5366 0.0000 N 0 0 + 0.5570 -7.5366 0.0000 C 0 0 + -0.3261 -8.7469 0.0000 N 0 0 + -1.8185 -8.5879 0.0000 C 0 0 + -2.7045 -9.7983 0.0000 C 0 0 + -4.1957 -9.6364 0.0000 C 0 0 + -4.8011 -8.2639 0.0000 N 0 0 + -3.9152 -7.0535 0.0000 C 0 0 + -4.3995 -5.9555 0.0000 C 0 0 + -2.4240 -7.2154 0.0000 N 0 0 + -5.0821 -10.8474 0.0000 N 0 0 + -4.4789 -12.2209 0.0000 C 0 0 + -5.3668 -13.4300 0.0000 C 0 0 + -6.8577 -13.2656 0.0000 N 0 0 + -7.7485 -14.4735 0.0000 C 0 0 + -9.2401 -14.3070 0.0000 C 0 0 + -9.9523 -15.2727 0.0000 O 0 0 + -7.4609 -11.8922 0.0000 C 0 0 + -6.5731 -10.6832 0.0000 C 0 0 + 0.0935 -6.1100 0.0000 S 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 2 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 17 23 2 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 27 31 1 0 + 31 32 1 0 + 24 32 1 0 + 15 33 1 0 + 12 33 1 0 +M END +> <mr_id> +4272835 + +> <SMI> +Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 + +$$$$ + + SciTegic01171120562D + + 33 35 0 0 0 0 999 V2000 + -4.9447 3.6050 0.0000 C 0 0 + -3.9067 3.0027 0.0000 C 0 0 + -3.9091 1.5019 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 N 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 3.8926 -1.4991 0.0000 C 0 0 + 4.9319 -2.0991 0.0000 N 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 1.2995 -2.9981 0.0000 N 0 0 + 2.6003 -3.7467 0.0000 C 0 0 + 2.6056 -5.2467 0.0000 C 0 0 + 3.9072 -5.9922 0.0000 C 0 0 + 5.2037 -5.2377 0.0000 C 0 0 + 6.2450 -5.8341 0.0000 F 0 0 + 5.1985 -3.7377 0.0000 C 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 + 3.8969 -2.9922 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -3.9091 -1.5019 0.0000 N 0 0 + -3.9067 -3.0027 0.0000 C 0 0 + -2.8664 -3.6008 0.0000 O 0 0 + -5.2049 -3.7560 0.0000 C 0 0 + -5.2025 -5.2568 0.0000 C 0 0 + -6.5006 -6.0101 0.0000 C 0 0 + -6.4983 -7.5109 0.0000 N 0 0 + -7.5362 -8.1132 0.0000 C 0 0 + -5.4579 -8.1089 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 3 0 + 9 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 20 1 0 + 19 21 1 0 + 14 21 2 0 + 12 22 1 0 + 6 22 1 0 + 22 23 2 0 + 23 24 1 0 + 4 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <mr_id> +2423880 + +> <SMI> +CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C + +$$$$ + + SciTegic01171120562D + + 29 31 0 0 0 0 999 V2000 + -6.2404 5.8591 0.0000 C 0 0 + -5.2025 5.2568 0.0000 O 0 0 + -5.2049 3.7560 0.0000 C 0 0 + -3.9067 3.0027 0.0000 C 0 0 + -3.9091 1.5019 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 N 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 N 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 1.2995 -2.9981 0.0000 N 0 0 + 2.6003 -3.7467 0.0000 C 0 0 + 2.6056 -5.2467 0.0000 C 0 0 + 3.9072 -5.9922 0.0000 C 0 0 + 5.2037 -5.2377 0.0000 C 0 0 + 5.1985 -3.7377 0.0000 C 0 0 + 6.4956 -2.9828 0.0000 C 0 0 + 7.5328 -2.3793 0.0000 C 0 0 + 3.8969 -2.9922 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -3.9091 -1.5019 0.0000 O 0 0 + -3.9067 -3.0027 0.0000 C 0 0 + -5.2049 -3.7560 0.0000 C 0 0 + -5.2025 -5.2568 0.0000 O 0 0 + -6.2404 -5.8591 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 21 1 0 + 14 21 2 0 + 12 22 1 0 + 8 22 1 0 + 22 23 2 0 + 23 24 1 0 + 6 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 +M END +> <mr_id> +2050 + +> <SMI> +COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC + +$$$$ + + SciTegic01171120562D + + 28 31 0 0 1 0 999 V2000 + -1.2770 7.1982 0.0000 C 0 0 + -1.2813 5.9982 0.0000 N 0 0 + -2.5829 5.2528 0.0000 C 0 0 + -2.5882 3.7528 0.0000 C 0 0 + -1.2919 2.9980 0.0000 C 0 0 1 0 0 0 + 0.0099 3.7437 0.0000 C 0 0 2 0 0 0 + 1.0470 3.1401 0.0000 O 0 0 + 0.0151 5.2437 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -3.6486 1.3517 0.0000 O 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -1.2928 -2.6973 0.0000 O 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 1.2964 -2.6973 0.0000 O 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 O 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 3.8926 1.4990 0.0000 C 0 0 + 5.1905 0.7469 0.0000 C 0 0 + 6.4908 1.4949 0.0000 C 0 0 + 6.4931 2.9949 0.0000 C 0 0 + 5.1953 3.7469 0.0000 C 0 0 + 3.8951 2.9990 0.0000 C 0 0 + 2.8568 3.6007 0.0000 Cl 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 2 8 1 0 + 5 9 1 1 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 9 21 2 0 + 15 21 1 0 + 19 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 22 27 2 0 + 27 28 1 0 +M END +> <mr_id> +3645 + +> <SMI> +CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl + +$$$$ + + SciTegic01171120562D + + 31 34 0 0 0 0 999 V2000 + -3.9072 2.7019 0.0000 C 0 0 + -3.9091 1.5019 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 N 0 0 + 2.5929 0.7486 0.0000 C 0 0 + 2.5929 -0.7486 0.0000 N 0 0 + 1.2964 -1.4973 0.0000 C 0 0 + 1.2995 -2.9981 0.0000 N 0 0 + 2.6003 -3.7467 0.0000 C 0 0 + 2.6056 -5.2467 0.0000 C 0 0 + 3.9072 -5.9922 0.0000 C 0 0 + 5.2037 -5.2377 0.0000 C 0 0 + 6.2450 -5.8341 0.0000 F 0 0 + 5.1985 -3.7377 0.0000 C 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 + 3.8969 -2.9922 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -3.9091 -1.5019 0.0000 O 0 0 + -3.9067 -3.0027 0.0000 C 0 0 + -5.2049 -3.7560 0.0000 C 0 0 + -5.2025 -5.2568 0.0000 C 0 0 + -6.5006 -6.0101 0.0000 N 0 0 + -6.5005 -7.5101 0.0000 C 0 0 + -7.7994 -8.2603 0.0000 C 0 0 + -9.0986 -7.5105 0.0000 O 0 0 + -9.0988 -6.0105 0.0000 C 0 0 + -7.7999 -5.2603 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 16 18 1 0 + 11 18 2 0 + 9 19 1 0 + 5 19 1 0 + 19 20 2 0 + 20 21 1 0 + 3 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 26 31 1 0 +M END +> <mr_id> +7006 + +> <SMI> +COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 + +$$$$ + + SciTegic01171120562D + + 27 29 0 0 0 0 999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 + 2.5973 -1.5031 0.0000 O 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -2.6003 1.4977 0.0000 C 0 0 + -3.8990 0.7455 0.0000 O 0 0 + -5.2003 1.4932 0.0000 C 0 0 + -5.2004 2.9933 0.0000 C 0 0 + -6.4995 3.7432 0.0000 C 0 0 + -7.7985 2.9932 0.0000 C 0 0 + -9.0998 3.7409 0.0000 C 0 0 + -10.3985 2.9886 0.0000 C 0 0 + -10.3933 1.4885 0.0000 C 0 0 + -11.6898 0.7340 0.0000 N 0 0 + -12.9914 1.4795 0.0000 C 0 0 + -14.0285 0.8758 0.0000 N 0 0 + -12.9966 2.9795 0.0000 N 0 0 + -11.7002 3.7340 0.0000 C 0 0 + -11.7044 4.9340 0.0000 N 0 0 + -7.7985 1.4932 0.0000 C 0 0 + -6.4994 0.7432 0.0000 C 0 0 + -6.5025 -0.7576 0.0000 O 0 0 + -7.5426 -1.3561 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 20 1 0 + 14 20 2 0 + 20 21 1 0 + 12 22 2 0 + 22 23 1 0 + 9 23 2 0 + 23 24 1 0 + 24 25 1 0 + 6 26 2 0 + 26 27 1 0 + 3 27 2 0 +M END +> <mr_id> +4362210 + +> <SMI> +COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 + +$$$$ + + SciTegic01171120562D + + 31 34 0 0 0 0 999 V2000 + -4.6549 0.8867 0.0000 C 0 0 + -3.6187 1.4919 0.0000 N 0 0 + -2.3155 0.7475 0.0000 C 0 0 + -2.3155 -0.7475 0.0000 C 0 0 + -1.0028 -1.5132 0.0000 C 0 0 + 0.2917 -0.7475 0.0000 C 0 0 + 1.7138 -1.2033 0.0000 C 0 0 + 2.0907 -2.3426 0.0000 C 0 0 + 2.5889 0.0182 0.0000 N 0 0 + 3.7889 0.0269 0.0000 C 0 0 + 1.7138 1.2033 0.0000 N 0 0 + 0.2917 0.7475 0.0000 C 0 0 + -1.0028 1.5132 0.0000 C 0 0 + -3.6267 2.9927 0.0000 C 0 0 + -4.9282 3.7385 0.0000 C 0 0 + -4.9331 5.2385 0.0000 C 0 0 + -3.6365 5.9928 0.0000 N 0 0 + -2.3350 5.2470 0.0000 C 0 0 + -1.0361 5.9990 0.0000 N 0 0 + 0.2650 5.2510 0.0000 C 0 0 + 1.5642 6.0006 0.0000 C 0 0 + 2.8631 5.2504 0.0000 C 0 0 + 2.8628 3.7504 0.0000 C 0 0 + 3.9020 3.1502 0.0000 C 0 0 + 1.5637 3.0006 0.0000 C 0 0 + 0.2648 3.7509 0.0000 C 0 0 + 1.5634 1.4998 0.0000 S 0 0 + 2.6021 0.8990 0.0000 O 0 0 + 0.5238 0.9004 0.0000 O 0 0 + 1.5626 0.2998 0.0000 N 0 0 + -2.3301 3.7470 0.0000 N 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 6 12 1 0 + 12 13 1 0 + 3 13 2 0 + 2 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 25 26 1 0 + 20 26 2 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 18 31 1 0 + 14 31 2 0 +M END +> <mr_id> +4303161 + +> <SMI> +CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 + +$$$$ + + SciTegic01171120562D + + 37 41 0 0 0 0 999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 + 1.2990 -0.7500 0.0000 N 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 N 0 0 + -2.6003 1.4977 0.0000 C 0 0 + -3.8990 0.7455 0.0000 C 0 0 + -5.2007 1.4909 0.0000 C 0 0 + -6.4972 0.7364 0.0000 C 0 0 + -6.4920 -0.7636 0.0000 C 0 0 + -5.1903 -1.5091 0.0000 C 0 0 + -3.8939 -0.7546 0.0000 C 0 0 + -7.7876 -1.5212 0.0000 C 0 0 + -8.8299 -0.9266 0.0000 O 0 0 + -7.7802 -3.0220 0.0000 N 0 0 + -9.0758 -3.7796 0.0000 C 0 0 + -9.0707 -5.2796 0.0000 C 0 0 + -10.3671 -6.0341 0.0000 C 0 0 + -11.6687 -5.2886 0.0000 C 0 0 + -12.7059 -5.8922 0.0000 C 0 0 + -11.6740 -3.7886 0.0000 C 0 0 + -12.9748 -3.0401 0.0000 N 0 0 + -12.9779 -1.5393 0.0000 C 0 0 + -14.2769 -0.7892 0.0000 N 0 0 + -14.2770 0.7108 0.0000 C 0 0 + -12.9780 1.4608 0.0000 C 0 0 + -11.6789 0.7109 0.0000 C 0 0 + -11.6789 -0.7891 0.0000 N 0 0 + -10.3792 1.4613 0.0000 C 0 0 + -10.3768 2.9613 0.0000 C 0 0 + -9.0766 3.7093 0.0000 C 0 0 + -7.7787 2.9573 0.0000 C 0 0 + -7.7811 1.4573 0.0000 N 0 0 + -9.0813 0.7093 0.0000 C 0 0 + -10.3776 -3.0341 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 7 12 2 0 + 10 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 23 28 2 0 + 27 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 29 34 2 0 + 21 35 1 0 + 16 35 2 0 + 5 36 1 0 + 36 37 1 0 + 2 37 1 0 +M END +> <mr_id> +2087 + +> <SMI> +CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 + +$$$$ + + SciTegic01171120562D + + 27 29 0 0 0 0 999 V2000 + 4.0391 -6.2662 0.0000 N 0 0 + 3.3372 -5.2929 0.0000 C 0 0 + 3.8056 -3.8679 0.0000 N 0 0 + 2.5951 -3.0039 0.0000 C 0 0 + 2.5973 -1.5031 0.0000 N 0 0 + 1.2990 -0.7500 0.0000 C 0 0 + 1.2990 0.7500 0.0000 C 0 0 + 0.0000 1.5000 0.0000 C 0 0 + -1.2990 0.7500 0.0000 C 0 0 + -1.2990 -0.7500 0.0000 C 0 0 + 0.0000 -1.5000 0.0000 C 0 0 + -2.5988 1.5004 0.0000 S 0 0 + -2.5996 2.7004 0.0000 O 0 0 + -3.6378 0.9001 0.0000 O 0 0 + -3.6383 2.0999 0.0000 N 0 0 + 1.3786 -3.8595 0.0000 N 0 0 + 1.8372 -5.2877 0.0000 N 0 0 + 0.9498 -6.4949 0.0000 C 0 0 + 1.4321 -7.5937 0.0000 O 0 0 + -0.5420 -6.3307 0.0000 C 0 0 + -1.4322 -7.5380 0.0000 C 0 0 + -0.9518 -8.6377 0.0000 F 0 0 + -2.9229 -7.3709 0.0000 C 0 0 + -3.5234 -5.9963 0.0000 C 0 0 + -2.6333 -4.7890 0.0000 C 0 0 + -1.1427 -4.9561 0.0000 C 0 0 + -0.4306 -3.9902 0.0000 F 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 6 11 2 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 4 16 2 0 + 16 17 1 0 + 2 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 20 26 2 0 + 26 27 1 0 +M END +> <mr_id> +4197090 + +> <SMI> +Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F + +$$$$ + + SciTegic01171120562D + + 40 44 0 0 0 0 999 V2000 + -12.6605 -0.2645 0.0000 C 0 0 + -11.9527 -1.2335 0.0000 S 0 0 + -12.4383 -2.3308 0.0000 O 0 0 + -13.1458 -1.3618 0.0000 O 0 0 + -10.4605 -1.0723 0.0000 C 0 0 + -9.8531 0.3001 0.0000 C 0 0 + -8.3610 0.4613 0.0000 N 0 0 + -7.7536 1.8337 0.0000 C 0 0 + -6.2640 1.9946 0.0000 C 0 0 + -5.5150 3.2942 0.0000 C 0 0 + -4.0476 2.9835 0.0000 C 0 0 + -3.9086 1.5029 0.0000 C 0 0 + -5.2594 0.8807 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 N 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 2.5929 0.7486 0.0000 N 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 1.2995 2.9981 0.0000 N 0 0 + 2.6003 3.7467 0.0000 C 0 0 + 2.6056 5.2467 0.0000 C 0 0 + 3.9072 5.9922 0.0000 C 0 0 + 5.2037 5.2377 0.0000 C 0 0 + 6.5045 5.9863 0.0000 O 0 0 + 6.5075 7.4872 0.0000 C 0 0 + 7.8083 8.2357 0.0000 C 0 0 + 7.8136 9.7358 0.0000 C 0 0 + 9.1152 10.4813 0.0000 C 0 0 + 10.4116 9.7268 0.0000 C 0 0 + 10.4065 8.2268 0.0000 C 0 0 + 11.4437 7.6233 0.0000 F 0 0 + 9.1049 7.4813 0.0000 C 0 0 + 5.1985 3.7377 0.0000 C 0 0 + 6.2356 3.1342 0.0000 Cl 0 0 + 3.8969 2.9922 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 9 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 33 35 1 0 + 29 35 2 0 + 26 36 2 0 + 36 37 1 0 + 36 38 1 0 + 23 38 2 0 + 21 39 2 0 + 17 39 1 0 + 39 40 1 0 + 14 40 2 0 +M END +> <mr_id> +2424686 + +> <SMI> +CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 + +$$$$ + + SciTegic01171120562D + + 35 40 0 0 1 0 999 V2000 + -8.6033 -1.2070 0.0000 C 0 0 + -7.5631 -0.6087 0.0000 N 0 0 + -7.5616 0.5913 0.0000 C 0 0 + -6.2641 -1.3603 0.0000 C 0 0 + -4.9600 -0.6100 0.0000 C 0 0 2 0 0 0 + -3.6300 -1.3900 0.0000 C 0 0 + -2.2900 -0.6200 0.0000 C 0 0 + -0.9500 -1.3900 0.0000 N 0 0 + 0.2800 -0.4900 0.0000 C 0 0 + 1.5200 -1.4000 0.0000 C 0 0 + 2.8600 -0.6200 0.0000 C 0 0 + 2.8600 0.9100 0.0000 C 0 0 + 4.3300 1.3900 0.0000 C 0 0 + 4.6977 2.5323 0.0000 O 0 0 + 5.2300 0.1400 0.0000 N 0 0 + 4.3300 -1.0900 0.0000 C 0 0 + 4.7095 -2.2284 0.0000 O 0 0 + 1.5200 1.6700 0.0000 C 0 0 + 0.2800 0.7700 0.0000 C 0 0 + -0.9500 1.6700 0.0000 N 0 0 + -2.2700 0.9100 0.0000 C 0 0 + -3.6200 1.6800 0.0000 C 0 0 + -4.9500 0.9200 0.0000 O 0 0 + -0.4800 3.1200 0.0000 C 0 0 + -1.2400 4.4600 0.0000 C 0 0 + -0.4700 5.8000 0.0000 C 0 0 + 1.0500 5.8000 0.0000 C 0 0 + 1.8200 4.4600 0.0000 C 0 0 + 1.0500 3.1200 0.0000 C 0 0 + 1.0400 -2.8600 0.0000 C 0 0 + 1.8200 -4.2000 0.0000 C 0 0 + 1.0400 -5.5400 0.0000 C 0 0 + -0.4900 -5.5300 0.0000 C 0 0 + -1.2500 -4.1900 0.0000 C 0 0 + -0.4800 -2.8600 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 11 16 1 0 + 16 17 2 0 + 12 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 5 23 1 0 + 20 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 18 29 1 0 + 24 29 1 0 + 10 30 1 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 8 35 1 0 + 30 35 2 0 +M END +> <mr_id> +67 + +> <SMI> +CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 + +$$$$ + + SciTegic01171120562D + + 41 45 0 0 0 0 999 V2000 + -3.9072 2.7019 0.0000 C 0 0 + -3.9091 1.5019 0.0000 O 0 0 + -2.6111 0.7486 0.0000 C 0 0 + -1.2964 1.4973 0.0000 C 0 0 + 0.0000 0.7486 0.0000 C 0 0 + 1.2964 1.4973 0.0000 C 0 0 + 2.5929 0.7486 0.0000 N 0 0 + 2.5929 -0.7486 0.0000 C 0 0 + 1.2964 -1.4973 0.0000 N 0 0 + 0.0000 -0.7486 0.0000 C 0 0 + -1.2964 -1.4973 0.0000 C 0 0 + -2.6111 -0.7486 0.0000 C 0 0 + -3.9091 -1.5019 0.0000 O 0 0 + -3.9067 -3.0027 0.0000 C 0 0 + -5.2049 -3.7560 0.0000 C 0 0 + -5.2025 -5.2568 0.0000 C 0 0 + -6.5006 -6.0101 0.0000 N 0 0 + -6.5005 -7.5101 0.0000 C 0 0 + -7.7994 -8.2603 0.0000 C 0 0 + -9.0986 -7.5105 0.0000 C 0 0 + -9.0988 -6.0105 0.0000 C 0 0 + -7.7999 -5.2603 0.0000 C 0 0 + 1.2964 2.9980 0.0000 N 0 0 + 2.5942 3.7503 0.0000 C 0 0 + 2.5918 5.2503 0.0000 C 0 0 + 1.2915 5.9981 0.0000 N 0 0 + -0.0063 5.2460 0.0000 C 0 0 + -0.0038 3.7460 0.0000 C 0 0 + 1.2859 7.4990 0.0000 C 0 0 + 2.3231 8.1025 0.0000 O 0 0 + -0.0161 8.2454 0.0000 N 0 0 + -0.0217 9.7462 0.0000 C 0 0 + -1.3220 10.4941 0.0000 C 0 0 + -1.3245 11.9941 0.0000 C 0 0 + -0.0267 12.7463 0.0000 C 0 0 + -0.0261 14.2471 0.0000 O 0 0 + 1.2735 14.9979 0.0000 C 0 0 + 1.2739 16.1979 0.0000 C 0 0 + 2.3127 14.3978 0.0000 C 0 0 + 1.2736 11.9985 0.0000 C 0 0 + 1.2761 10.4985 0.0000 C 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 5 10 1 0 + 10 11 2 0 + 11 12 1 0 + 3 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 1 0 + 33 34 2 0 + 34 35 1 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 2 0 + 40 41 1 0 + 32 41 2 0 +M END +> <mr_id> +4291116 + +> <SMI> +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +$$$$ + + SciTegic01171120562D + + 34 38 0 0 0 0 999 V2000 + -5.7794 -9.7727 0.0000 O 0 0 + -4.8342 -9.0333 0.0000 C 0 0 + -3.7215 -9.4825 0.0000 O 0 0 + -5.0445 -7.5473 0.0000 C 0 0 + -6.4347 -6.9838 0.0000 C 0 0 + -6.6418 -5.4982 0.0000 C 0 0 + -5.4588 -4.5759 0.0000 C 0 0 + -5.6629 -3.0890 0.0000 N 0 0 + -4.4777 -2.1678 0.0000 C 0 0 + -4.6909 -0.7107 0.0000 N 0 0 + -3.5360 0.2310 0.0000 C 0 0 + -2.1322 -0.3021 0.0000 C 0 0 + -1.1017 0.7996 0.0000 C 0 0 + 0.4087 0.6930 0.0000 N 0 0 + 1.2438 -0.5686 0.0000 C 0 0 + 2.7297 -0.3578 0.0000 C 0 0 + 3.5918 -1.5905 0.0000 C 0 0 + 3.0835 -2.6775 0.0000 F 0 0 + 5.0862 -1.4619 0.0000 C 0 0 + 5.7221 -0.1033 0.0000 C 0 0 + 4.8635 1.1267 0.0000 C 0 0 + 3.3690 0.9981 0.0000 C 0 0 + 2.6835 1.9830 0.0000 F 0 0 + 0.7996 -1.9901 0.0000 C 0 0 + 1.9546 -2.9496 0.0000 C 0 0 + 1.7236 -4.4422 0.0000 C 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 + 0.3554 -4.9752 0.0000 C 0 0 + -0.8174 -3.9980 0.0000 C 0 0 + -0.5686 -2.5587 0.0000 C 0 0 + -1.8835 -1.8124 0.0000 C 0 0 + -3.0918 -2.7364 0.0000 N 0 0 + -4.0686 -5.1394 0.0000 C 0 0 + -3.8615 -6.6251 0.0000 C 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 16 22 2 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 2 0 + 31 32 1 0 + 9 32 2 0 + 7 33 2 0 + 33 34 1 0 + 4 34 2 0 +M END +> <mr_id> +4297285 + +> <SMI> +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/XChemReactionMaker1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,5393 @@ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -6.8855 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9293 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4503 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9276 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4486 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4924 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0134 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5094 1.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9428 -0.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4218 -0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3780 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8570 -1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3797 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8587 0.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4235 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9445 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0152 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0590 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4941 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +df65c0e8-c7dd-492f-b1ee-c58c7e484dda + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.1344 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3643 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6115 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0860 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0618 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5363 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0350 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5095 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0592 1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5847 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8388 0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8146 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2891 1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2649 2.4523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7878 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8120 -1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3375 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3617 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1128 -1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8604 -3.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M CHG 1 18 1 +M CHG 1 20 -1 +M END +> <reactant_uuid> +4a142b81-8e73-42e4-8a85-6e1a1f3d56ee + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8399 -3.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6862 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5325 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0282 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6776 -2.0011 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8745 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2251 1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7294 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8831 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3874 0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2620 2.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4589 -0.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8008 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2965 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9459 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4416 0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0996 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6039 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 3 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +63559199-63e8-4c8e-9268-431287f744bb + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -5.1843 -3.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4914 -2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7986 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6043 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9115 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4129 1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7201 3.2101 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6072 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1086 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5842 2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6972 -0.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1957 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0015 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5001 -1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1929 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3872 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8886 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3000 -0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 3 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +237378f5-8975-4262-acc5-936e704a784e + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -6.1593 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3883 -2.4353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 5 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 2 1 0 0 0 0 + 15 9 1 0 0 0 0 +M END +> <reactant_uuid> +e797baee-1ef0-4e16-a52b-c46cee9c3816 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -1.2594 -2.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5466 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3332 0.3953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8326 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6192 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1186 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8314 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3308 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0448 -1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5454 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9528 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7394 -2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2388 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9516 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4510 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1638 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3772 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8778 1.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1650 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6656 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8790 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 + 19 14 1 0 0 0 0 +M END +> <reactant_uuid> +b22bca35-9de8-4b75-a678-3407df74df63 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.2923 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0554 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2198 -0.9907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6209 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8578 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2590 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4233 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8244 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1864 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7852 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3457 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5826 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4183 -3.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9838 -2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1481 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9112 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0755 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8387 2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4375 2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2732 1.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 10 4 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 16 1 0 0 0 0 +M END +> <reactant_uuid> +ac5ad4e3-e047-4d72-aa94-cc59ef184e5b + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -4.8412 -3.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2252 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6092 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4856 0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8696 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3771 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7611 2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6376 4.1081 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5007 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0083 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6077 1.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8682 -0.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3606 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2371 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7295 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3455 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8380 -0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4691 0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9766 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1167 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 20 2 0 0 0 0 + 20 3 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +682bbdc9-ae06-420d-a7b8-7dd5097fa58c + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.1857 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4447 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4188 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9128 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7763 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2703 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9007 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3946 0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0371 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5432 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9387 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8022 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2962 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9266 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0630 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6934 -2.2344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5691 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7055 -1.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 10 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +f0a5bed1-c853-4b79-a075-80c580c90024 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -7.3987 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9116 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4244 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8506 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3635 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4501 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0370 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6108 2.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9503 -0.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4375 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3508 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8379 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4117 0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8989 0.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4984 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0113 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0240 -0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1106 -2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5111 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +fb200304-faaf-4632-a4ba-abd2e7aebb08 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 6.3919 -2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8485 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3660 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4269 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9444 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4010 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0815 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6249 1.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0206 -0.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5031 -0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0465 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5290 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4681 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9506 -0.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9247 -1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4422 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3401 1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7967 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2533 3.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8226 0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 3 0 0 0 0 + 17 20 2 0 0 0 0 + 20 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +82941378-7bf6-49b8-9e3a-f371e7606eb1 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + -4.6910 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1055 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8787 0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8951 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0786 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8811 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5001 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3166 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0645 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2480 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2620 -1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6430 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8406 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2216 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4051 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7861 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2076 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8265 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5141 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6441 1.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 2 1 0 0 0 0 + 19 4 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +403b5659-2f1c-49bc-b3ab-bd94fdde3d05 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.3498 1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1321 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8570 -0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3282 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3173 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7885 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2704 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7416 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2813 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8101 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6033 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5925 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0636 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0528 2.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5456 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0167 -0.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5564 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0853 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0961 -2.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 1.8189 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1336 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9466 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4448 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2577 -1.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7559 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4411 -0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9393 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6282 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1300 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3645 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1775 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6756 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3609 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8591 0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3573 0.4790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9328 2.0508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7854 -0.9455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5480 -0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2333 -1.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7315 -2.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4204 -3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0498 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 19 23 2 0 0 0 0 + 10 4 1 0 0 0 0 + 23 11 1 0 0 0 0 +M CHG 1 20 1 +M CHG 1 22 -1 +M END +> <reactant_uuid> +262f46ca-066c-44f4-8233-0929e73bb8a7 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -7.2483 -1.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7485 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2486 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4794 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2100 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4408 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9409 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2103 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2895 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0587 2.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0201 -0.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5199 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2505 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7504 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5196 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0194 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7890 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2892 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9796 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 3 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 4 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +389ce5d9-0b6e-484b-add2-696173286ba7 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -7.5544 1.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5445 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5345 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0690 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6136 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1481 1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1382 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3273 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7827 1.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3373 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8027 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8127 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2781 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7336 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1990 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7236 1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2581 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5936 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0591 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 3 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 7 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +a5e26ae8-b372-4719-9fdb-c5edbd8abe2f + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -6.9962 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8771 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1826 0.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4526 -1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3335 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6389 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5198 2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0953 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7898 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6347 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9402 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7538 0.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1784 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4838 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9083 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0274 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4520 -0.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7220 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2975 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9089 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6035 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 5 1 0 0 0 0 + 19 13 1 0 0 0 0 +M CHG 1 6 -1 +M CHG 1 7 -1 +M CHG 1 8 -1 +M END +> <reactant_uuid> +6fc4cd09-2c74-42cc-9575-38da9605d00b + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -4.9896 -3.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8023 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6149 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8150 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2025 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4026 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2152 2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8277 2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6276 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2401 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0400 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9472 1.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3347 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5348 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9223 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1097 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4972 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9096 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5221 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 4 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +c31f8da7-fe52-42e7-a6a8-1fe52ac06707 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 5.8954 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1657 -1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6659 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8958 -2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3959 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6662 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8336 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6037 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5633 0.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0631 0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7928 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2926 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0627 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5625 0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3330 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8332 -1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4364 0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9362 0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7063 1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9766 2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2469 3.9756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2872 3.3947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6661 1.9353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 18 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +1e32e709-8c4c-4d83-b897-ce0afa9278cf + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 5.9926 -2.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9195 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8464 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4022 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3291 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1151 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4862 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1882 0.8738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6324 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7055 1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1497 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5208 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9650 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0035 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7003 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1445 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2176 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6618 1.4468 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 5 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 3 1 0 0 0 0 + 15 9 1 0 0 0 0 +M END +> <reactant_uuid> +bceee27f-6e8e-435b-b382-c134becb9603 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -6.3117 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5045 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1958 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0060 -1.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1988 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8901 1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0830 2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5845 2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6054 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4126 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2967 -0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7952 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4866 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9851 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2907 -0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1009 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6024 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7003 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 20 2 0 0 0 0 + 20 5 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +f4e4b247-6731-40e4-9f55-97755983400a + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1593 -0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3883 -2.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +a2ecdb48-22f3-459e-891d-85618c3baaf7 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -8.7520 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8917 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5256 -1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3974 -0.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7634 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2691 1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4088 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9145 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0542 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4401 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0741 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5684 0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2023 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4287 -0.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9230 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7833 -1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2776 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9116 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4059 -0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0513 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5570 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2138 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2805 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0428 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5371 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 7 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 4 1 0 0 0 0 + 23 8 1 0 0 0 0 + 21 15 1 0 0 0 0 +M END +> <reactant_uuid> +644e0fe8-9653-475c-a9f2-bd7525fb2895 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.9477 2.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1713 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8945 -0.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3942 -0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1174 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3935 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8932 -0.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6703 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1706 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3284 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0517 2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5513 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3278 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6046 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3810 -1.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6578 -2.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8807 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1049 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3816 -1.5309 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 15 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 19 11 1 0 0 0 0 +M CHG 1 16 1 +M CHG 1 18 -1 +M END +> <reactant_uuid> +2c97e86b-5abe-4da7-9cf2-e1a61578ac99 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.4938 -2.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4223 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9068 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8353 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3198 -0.2591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2792 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7947 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8663 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1743 1.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5467 -0.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0312 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9597 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4442 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0002 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4847 0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5873 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 2 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +03c1c287-a901-400f-b7e1-144459420b54 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 1.0747 -3.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7645 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2630 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9528 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4512 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1410 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3323 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8339 2.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1441 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6457 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9559 -0.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5425 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2323 -1.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3512 0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8496 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6582 1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1567 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8465 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3449 0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0378 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5394 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 2 1 0 0 0 0 + 21 15 1 0 0 0 0 + 9 4 1 0 0 0 0 +M END +> <reactant_uuid> +9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -2.4102 -3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7964 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3042 -1.6806 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6747 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1669 -0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0453 0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4314 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9392 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0609 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5687 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0452 2.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3097 -0.3119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8019 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6802 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1724 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7863 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2785 0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9080 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4157 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 4 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +1bda08d2-8768-4747-8d24-fdddef3a8bf1 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.0554 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2564 -1.3976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9869 -2.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5259 -0.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4574 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1573 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3583 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8594 2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1595 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3394 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1384 2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0393 -0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5382 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2382 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7371 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5361 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0350 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8361 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9585 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 20 2 0 0 0 0 + 20 5 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.2236 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2920 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6700 -0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1477 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1098 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5875 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1031 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5808 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1410 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6633 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7697 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7318 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1715 2.2481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2787 -2.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +be720833-54c6-469a-bb5f-7c671691e9a8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -5.6524 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1600 -2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5444 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4212 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8056 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6824 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3132 1.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4364 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0560 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6716 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9328 -0.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4252 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3020 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7944 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4100 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9024 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5332 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0408 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0520 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 3 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +b187b254-8cdd-4798-80e0-d32a4a9a965e + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -6.5024 1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6304 0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1374 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5164 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0234 1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1514 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3415 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9625 2.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2135 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7065 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5785 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0715 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6925 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1855 0.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8205 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3275 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7724 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2654 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8864 -2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0144 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 18 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +84080cb2-47c0-45d1-b6b3-75c35dfa640b + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.4643 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9673 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2999 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1296 3.0884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8029 1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9731 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5239 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1913 2.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3536 -0.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8507 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6804 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1775 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8448 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3419 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0151 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5181 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6405 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1376 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8049 -2.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3020 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9752 -3.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 18 2 1 0 0 0 0 + 16 10 1 0 0 0 0 +M CHG 1 19 1 +M CHG 1 21 -1 +M END +> <reactant_uuid> +f5b33b09-d3da-4354-9b02-5b5afc0d58e9 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.1002 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3648 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1293 -0.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6292 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3937 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8936 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6290 -0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1289 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8645 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3646 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1351 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8996 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3995 2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1349 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6348 0.8463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3704 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1059 -1.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 -1.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 -3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8705 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 16 20 2 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 +M CHG 1 17 1 +M CHG 1 19 -1 +M END +> <reactant_uuid> +f8851b20-4f97-4a1c-a06e-129986c791fc + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.8586 -3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3583 -2.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3328 -1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8076 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7821 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2818 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2562 2.3621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8069 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8325 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3576 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1427 2.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6168 -0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0917 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0661 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5409 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0413 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5161 0.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0668 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5920 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 3 1 0 0 0 0 + 19 13 1 0 0 0 0 +M CHG 1 4 -1 +M CHG 1 5 -1 +M CHG 1 8 -1 +M END +> <reactant_uuid> +fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.1743 1.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5467 -0.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0312 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9597 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4442 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0002 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4847 0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5873 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8663 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7947 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2792 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8353 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3198 -0.2591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9068 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4223 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4938 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 10 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +fb896516-870f-46e4-b84f-88e47be50ca8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 0.5903 1.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1553 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 -0.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6417 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6674 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1281 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5631 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0238 0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5374 1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0767 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3055 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7405 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2012 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2269 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7266 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2184 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0227 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7919 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3311 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 10 4 1 0 0 0 0 + 19 11 1 0 0 0 0 + 18 14 1 0 0 0 0 +M END +> <reactant_uuid> +bc11a597-6f70-4bfa-bf50-2a9119c8debe + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.1458 1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5724 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4862 -0.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9732 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8869 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3740 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9474 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4345 0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0337 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5466 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9146 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8283 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3154 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8888 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3758 -0.2518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8629 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5724 1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1793 -1.7388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9751 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4880 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 +M END +> <reactant_uuid> +7f9b904a-3d95-485f-ac00-60e97058b12f + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -7.6114 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2920 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9726 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0056 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5784 0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0790 0.5364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1207 2.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0373 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5796 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8659 1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3665 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4193 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9187 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6323 2.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7045 -0.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2039 -0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9897 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4892 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2028 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7022 -0.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4170 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9175 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2943 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7938 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 12 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 9 1 0 0 0 0 + 22 16 1 0 0 0 0 +M END +> <reactant_uuid> +42eeb9e1-3bcc-4e4b-a20d-7726203afd4c + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.7638 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2807 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3449 -0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8617 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3144 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8312 1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8954 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5877 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1350 2.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5235 -0.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0066 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9424 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4256 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9729 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4561 0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0371 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5540 1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4428 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5070 -2.1412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9259 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4732 -2.5898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 7 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +9f5c0b5e-824c-479a-9530-6959a9186538 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.2236 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2920 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6700 -0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1477 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1098 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5875 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1031 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5808 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1410 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6633 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7697 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7318 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1715 2.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2787 -2.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +2b258198-d16e-4c9a-90c4-9a3182398b69 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.6348 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4600 -2.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7877 -1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2903 -1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6128 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1102 -0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9353 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2631 2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7657 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9405 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4431 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2291 2.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3820 -0.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8794 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7045 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2019 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8742 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3716 0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0491 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5517 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 5 1 0 0 0 0 + 20 14 1 0 0 0 0 +M END +> <reactant_uuid> +748a2c9d-4b3d-43b6-bbbd-58c08160a76c + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5144 -2.1894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +2a5021ac-a19b-4b1f-96c4-4f0753b9239e + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.4101 1.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2887 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5228 -1.2117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8783 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9997 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3552 1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5892 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9447 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4678 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1123 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0668 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1882 -2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5437 -3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7778 -2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6563 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3008 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4929 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9671 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5375 3.0532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3515 2.1935 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6861 0.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 21 1 0 0 0 0 + 10 4 1 0 0 0 0 + 16 11 1 0 0 0 0 + 21 15 1 0 0 0 0 +M END +> <reactant_uuid> +a276e2d6-08f5-48bf-969d-d2ae50edcd6f + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -7.4558 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9705 -0.3319 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4852 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9240 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4387 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5146 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0293 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5319 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8948 -0.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3801 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3041 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3507 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8360 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4266 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9413 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0758 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5611 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +31888496-17b9-4aae-9cb3-4ff3e80a53c8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.9085 2.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3332 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2453 -0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7327 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6448 -1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1321 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7073 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1947 0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7952 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3079 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1541 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0662 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5536 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1288 0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6161 -0.1449 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5282 1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 -1.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2167 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7293 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8172 -2.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 19 11 1 0 0 0 0 +M END +> <reactant_uuid> +4659ec86-8a75-4ff1-b2a2-321cf58433e5 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.0961 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0853 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5564 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5456 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0167 -0.7097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0636 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0528 2.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5925 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6033 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1321 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3498 1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8570 -0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3282 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3173 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7885 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2704 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7416 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2813 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8101 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 2 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +b3bae115-4dfb-4223-9b10-7c677c8e8fee + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.6328 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3254 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 -2.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5195 -1.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2122 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7108 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5167 -1.1032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4034 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5975 2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0989 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4063 1.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0923 1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8982 2.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7850 -0.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2835 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9762 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4748 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2807 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7793 -0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5880 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0895 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 5 1 0 0 0 0 + 21 15 1 0 0 0 0 +M END +> <reactant_uuid> +15016cc2-a588-4d2b-90d9-2f63749e57d8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1593 -0.0138 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3883 -2.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +36004f11-39a4-421c-96e6-ef0a0099828b + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.2365 2.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3736 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0047 -0.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4988 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1299 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6239 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4868 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9808 -0.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8557 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3616 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1204 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7516 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2456 2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1085 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4773 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3402 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8206 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2002 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0664 -0.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6041 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9833 -0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 15 22 2 0 0 0 0 + 10 4 1 0 0 0 0 + 22 11 1 0 0 0 0 + 21 17 1 0 0 0 0 +M END +> <reactant_uuid> +7fce0119-236b-47ea-a743-55258e7065f1 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.1072 2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4979 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3803 -0.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8720 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7544 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2461 -1.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8554 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3471 0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9730 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4813 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9937 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8761 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3678 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9771 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4688 0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0781 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3512 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0947 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7041 -2.4162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6031 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 +M CHG 1 15 1 +M CHG 1 17 -1 +M END +> <reactant_uuid> +0ba1f798-3687-40e5-a3a2-c21bc2714a84 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2379 1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2769 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6858 -0.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1634 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1261 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6036 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1184 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5960 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1557 1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6781 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7545 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7172 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2024 2.7379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1947 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7095 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1871 -0.5971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7468 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2693 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3065 -2.3804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +976e9f26-877d-478b-905a-a05202926613 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 5.6025 -2.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4939 -1.1666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4835 -2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5044 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3853 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9559 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5820 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9028 -1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6906 0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1200 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2286 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6580 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9788 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4081 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8702 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4408 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1681 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5975 2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7061 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1355 1.7640 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 7 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 5 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +5a4becad-f348-49d1-ac6c-beb2169c7c93 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -4.8820 -3.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2441 -2.2800 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6062 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4629 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8250 1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6818 2.8977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3304 1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4736 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0211 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6590 2.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8778 -0.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2293 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7239 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3618 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8565 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5051 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0104 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1115 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 3 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +5e3deda4-7013-446e-9c01-0a22fc581bbf + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -2.3008 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8567 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3412 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8970 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9684 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5243 2.7706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4840 1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9281 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4436 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1123 -1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4850 0.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9695 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5254 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0099 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9385 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4229 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3826 1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8981 1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 2 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +7f9e5369-41d6-46f6-a9cd-4714b72f608e + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.0167 1.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4123 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2990 -0.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7902 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6769 -1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1680 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7724 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2635 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8856 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3945 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0788 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9655 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4567 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0610 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5522 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4389 1.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9300 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5344 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6476 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1565 -1.4547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1743 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6832 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 14 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 10 4 1 0 0 0 0 + 22 11 1 0 0 0 0 + 20 15 1 0 0 0 0 +M END +> <reactant_uuid> +8d2d8892-c772-49a4-9d95-c5ac05636fff + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5125 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0598 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5429 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0901 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5732 0.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5091 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1204 1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1542 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6711 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3593 -0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 -1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2952 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7783 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3255 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8086 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7445 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2276 -0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1973 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7142 1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 2 1 0 0 0 0 + 20 14 1 0 0 0 0 +M CHG 1 5 1 +M CHG 1 7 -1 +M END +> <reactant_uuid> +2ad1d3ca-4941-4558-aed9-522a6ea51de9 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 0.6730 1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2656 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3122 -1.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7661 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8126 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2665 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6739 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1278 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6274 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1735 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1883 -0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5956 -1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0495 -2.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0961 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5949 -1.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1139 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9358 1.2065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6887 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2348 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8274 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3735 2.5546 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 10 4 1 0 0 0 0 + 19 11 1 0 0 0 0 + 18 14 1 0 0 0 0 +M END +> <reactant_uuid> +8859d496-6812-4627-adda-f44727ab6adf + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 0.8793 1.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2350 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0860 -0.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5812 -0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4322 -1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9274 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5717 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0670 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7207 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2255 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2602 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9045 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3998 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3116 -2.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7261 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6885 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2507 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6065 1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1112 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4669 3.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 19 11 1 0 0 0 0 + 17 13 2 0 0 0 0 +M END +> <reactant_uuid> +bb9614a5-c646-420a-842d-7dcaf1ca13c9 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 0.6600 1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2475 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2903 -0.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7455 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7882 -1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2434 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6559 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1111 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6131 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1579 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2077 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6201 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0753 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1180 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6171 -0.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1311 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9497 1.3517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7056 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2504 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8379 2.3198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 19 11 1 0 0 0 0 + 18 14 1 0 0 0 0 +M END +> <reactant_uuid> +196ba607-c2f7-41e1-aa84-5145f48daab7 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -5.2758 0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7767 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0727 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8679 3.2911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5737 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7785 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4245 2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5157 -0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0147 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8098 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3089 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0129 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5120 -0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2178 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7187 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4825 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9816 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6855 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3895 -3.2265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0101 -1.1979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3610 -2.6059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 18 2 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 3.8679 -3.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0727 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5737 -2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7785 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7205 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4245 -2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5157 0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0147 0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8098 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3089 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0129 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5120 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2178 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7187 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4825 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9816 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6855 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3895 3.2265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0101 1.1979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3610 2.6059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7767 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2758 -0.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 4 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 16 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 2 1 0 0 0 0 + 14 8 1 0 0 0 0 +M END +> <reactant_uuid> +019b6c35-ce6d-478a-8073-d4dc67676e8f + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.4287 -2.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8158 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6951 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1872 0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6793 -0.0356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3410 1.6103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0334 -1.3739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0823 1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5902 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7109 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7812 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3940 2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6604 -0.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1525 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0318 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5239 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1367 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6288 0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2574 1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7654 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3238 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4445 -2.0047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 2 1 0 0 0 0 + 20 14 1 0 0 0 0 +M END +> <reactant_uuid> +4b1a9a3c-f701-45e4-9b3f-aae434e0a374 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -5.9161 0.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4188 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7467 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2494 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4240 0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0734 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7454 2.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8988 -0.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3961 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2215 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7189 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3909 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8883 0.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5655 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0682 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0960 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2706 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4453 -2.8655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5232 -2.4384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0181 -0.7877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5934 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2654 -1.7901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 5 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 16 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 2 1 0 0 0 0 + 15 9 1 0 0 0 0 +M END +> <reactant_uuid> +9642a632-7d42-4e7e-9e1e-55575048fc5c + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.6705 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2036 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7413 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1989 -0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7319 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2697 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8027 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7980 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6689 0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1312 1.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6736 -0.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1405 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1452 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6121 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0744 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5414 0.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0698 1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6028 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2603 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2557 -2.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7273 -1.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 21 5 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +b4726543-516e-42be-b0ae-bc33d827a6ff + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.5059 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6628 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0332 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4493 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6062 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9766 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1335 2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9200 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5497 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3362 3.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3928 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0224 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1345 -1.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.0949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5614 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7183 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0887 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3021 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6725 -1.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1452 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7749 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 5 1 0 0 0 0 + 21 15 1 0 0 0 0 +M END +> <reactant_uuid> +05704f4a-ec21-4ee8-807c-e7c909d884e5 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -6.2483 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4529 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1565 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9538 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1584 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0666 2.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5675 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 3.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8639 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6352 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4306 2.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3388 -0.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8379 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5415 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0405 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8360 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3351 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1324 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6333 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6593 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 21 2 0 0 0 0 + 21 5 1 0 0 0 0 + 20 14 1 0 0 0 0 +M END +> <reactant_uuid> +9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5144 -2.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +b015ea5c-ea0e-40cd-bfec-427b6d6defcc + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.5114 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7595 -0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2527 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1233 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6164 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2389 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7321 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3683 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8752 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6043 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4749 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9680 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5905 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0837 0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7199 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3424 -2.2711 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2268 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3561 -1.9846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +0b6e5925-b152-4b5b-9478-f77f849b02f4 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.5114 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7595 -0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2527 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1233 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6164 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2389 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7321 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3683 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8752 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6043 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4749 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9680 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5905 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0837 0.1719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7199 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3424 -2.2711 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2268 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3561 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +78c43da5-eae6-4ce0-8f69-39a3185c1486 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 1.0416 2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4406 -0.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9228 -0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8634 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3456 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8872 0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3694 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9466 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4644 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9822 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5238 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0060 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5477 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6071 -3.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9466 -0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4443 0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8283 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5679 2.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4050 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9228 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 10 4 1 0 0 0 0 + 21 11 1 0 0 0 0 + 20 16 1 0 0 0 0 +M END +> <reactant_uuid> +e8e507bf-37f3-4802-a3b7-f9c04f3294b9 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 0.8450 1.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3543 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3364 -0.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8093 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7915 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2644 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7552 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2281 0.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7730 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3001 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1187 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6094 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0824 -1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5731 -2.9694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0645 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5642 -0.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0004 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7702 1.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5737 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1008 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 + 19 15 1 0 0 0 0 +M END +> <reactant_uuid> +2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 0.1635 1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1477 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9675 -0.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3938 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5090 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9354 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2466 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6730 0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1314 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7050 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5741 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8853 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7701 -2.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3117 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4268 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1156 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9979 1.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1167 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6899 2.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6893 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 16 2 0 0 0 0 +M END +> <reactant_uuid> +63dae275-6c1b-4402-8beb-8b597b89e012 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -6.7572 -2.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4759 -1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0918 -1.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1142 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6146 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8948 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6048 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3245 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3846 -0.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8842 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6641 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1637 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8834 -0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3830 -0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1036 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6040 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6747 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9549 3.2234 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1743 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8940 0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 2 1 0 0 0 0 + 20 4 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +700c1cfd-2735-42e8-bc6e-b2eac447290c + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -7.4558 -0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9705 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4852 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9240 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4387 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5146 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0293 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5319 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8948 -0.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3801 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3041 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3507 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8360 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4266 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9413 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0758 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5611 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 3 1 0 0 0 0 + 16 10 1 0 0 0 0 +M END +> <reactant_uuid> +4b8b0bd8-b348-48d0-a274-308595350a49 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.3213 1.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2141 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7316 -0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2128 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1586 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6397 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1752 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6563 0.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2294 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7482 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6953 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6411 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1222 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0680 2.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6576 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7119 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2473 -2.6873 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2307 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2850 -2.2135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +3921ace2-0c0b-40d4-a6fc-f67979805164 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5144 -2.1894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +a21654e5-23ce-465b-95b1-b6582afd3a52 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 5.3455 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1690 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7749 -2.6465 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3866 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7807 -0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2101 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8160 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6395 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7545 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9721 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9310 1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3251 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5016 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8957 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1133 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5074 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9368 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5427 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8572 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2512 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4277 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8218 2.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 6 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +fac2a233-8538-47d5-9331-353750bd138d + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.2954 -3.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4280 -2.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7883 -1.4860 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2004 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8401 -1.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3330 0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6933 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9209 0.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8259 2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5983 3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2380 2.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1054 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2549 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3875 -1.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4825 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8428 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9754 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3357 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5633 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9236 -1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4307 0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0704 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 12 6 1 0 0 0 0 + 22 16 1 0 0 0 0 +M END +> <reactant_uuid> +2835856d-be4b-477d-abd9-612ff2ec7360 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 5.3455 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1690 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7749 -2.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3866 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7807 -0.0551 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2101 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8160 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6395 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7545 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9721 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9310 1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3251 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5016 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8957 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1133 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5074 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9368 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5427 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8572 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2512 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4277 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8218 2.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 6 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +6c70fd02-4ea9-4cfd-8f71-a7edef85e88a + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6324 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3248 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8234 -2.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5187 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0202 -1.2403 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2112 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7098 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5159 -1.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4022 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5961 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0976 2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4051 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0935 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8996 2.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7859 0.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2845 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9770 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4755 -1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2816 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7802 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5892 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0906 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 12 6 1 0 0 0 0 + 22 16 1 0 0 0 0 +M END +> <reactant_uuid> +152e4bd6-8c72-4b0b-8643-f1e6620884a6 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + -7.2930 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8479 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3235 -0.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8249 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7742 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3217 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9199 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5325 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9343 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5832 -0.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0357 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0863 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5388 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9406 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3931 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8899 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4375 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9706 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4231 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6733 1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 7 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 2 1 0 0 0 0 + 19 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +0091de72-2d4a-4ada-a7e3-bf6201fd2e4e + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5144 -2.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M END +> <reactant_uuid> +6c99fed3-698c-414e-893d-f3c376da658d + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.6622 2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0032 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8407 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3372 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1747 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6712 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3301 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8266 0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4926 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9961 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4932 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3307 2.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8272 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4861 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9826 0.5799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3075 -1.9089 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1522 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3146 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1818 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9736 -3.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 10 4 1 0 0 0 0 + 18 11 1 0 0 0 0 +M CHG 1 19 1 +M CHG 1 21 -1 +M END +> <reactant_uuid> +c6a27a0e-72bc-4560-ae2f-626e47ed046b + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 1.1513 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5357 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4124 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9048 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2740 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8897 -0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3821 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0129 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5205 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9567 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8335 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3259 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9415 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4339 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0496 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3107 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0648 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6804 -2.2991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5724 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6956 -1.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 +M CHG 1 15 1 +M CHG 1 17 -1 +M END +> <reactant_uuid> +551f7236-c11f-4ea4-9495-4173d815aec8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.2803 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0685 -3.2448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1311 -2.6354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 +M CHG 1 13 1 +M CHG 1 15 -1 +M END +> <reactant_uuid> +4301e269-dafd-4e68-8a91-ea6920fd93fb + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.3596 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4951 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9117 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0472 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7663 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9018 1.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6209 2.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3184 0.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3497 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0688 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2142 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2024 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4833 1.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3379 -0.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7545 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8900 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3065 -0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5875 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4520 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0354 1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 2 1 0 0 0 0 + 21 15 1 0 0 0 0 +M CHG 1 6 1 +M CHG 1 8 -1 +M END +> <reactant_uuid> +284be6b9-a6c9-430b-a8b1-3b7f2009f053 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.6804 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0648 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9415 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4339 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0496 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3107 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3259 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8335 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9567 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5357 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1513 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4124 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9048 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2740 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8897 -0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3821 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0129 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5205 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5724 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6956 -1.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 2 1 0 0 0 0 + 19 13 1 0 0 0 0 +M CHG 1 4 1 +M CHG 1 6 -1 +M END +> <reactant_uuid> +750ca5e7-72f2-42cc-a402-2ba5b1f1a686 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.4703 -2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5413 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9863 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3603 -3.3760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0573 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6834 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7544 1.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1994 1.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3805 3.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2384 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1673 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2777 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6516 1.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3487 -0.7160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7937 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8647 -1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3097 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6837 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1287 0.8939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6127 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1677 1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 2 1 0 0 0 0 + 21 15 1 0 0 0 0 +M CHG 1 7 1 +M CHG 1 9 -1 +M END +> <reactant_uuid> +8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1311 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0685 -3.2448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2803 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 7 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 2 1 0 0 0 0 + 21 15 1 0 0 0 0 +M CHG 1 8 1 +M CHG 1 10 -1 +M END +> <reactant_uuid> +3f173380-73d2-4980-9611-6630087b1465 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -4.2387 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6627 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5742 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9982 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9096 2.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5107 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5993 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1118 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4642 2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -0.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2871 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1985 -1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6860 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2620 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7494 0.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3505 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1753 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2638 -1.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2236 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8398 -3.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 7 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 18 2 1 0 0 0 0 + 17 11 1 0 0 0 0 +M CHG 1 19 1 +M CHG 1 21 -1 +M END +> <reactant_uuid> +57c24845-2684-4032-85aa-d42fb2cdd9ec + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.2630 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7817 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2461 2.1516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8362 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3718 -1.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3550 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8193 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3381 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3925 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0887 0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6243 1.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0342 -0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5155 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4610 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9422 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4779 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9591 0.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5323 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0511 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9282 -1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4094 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9450 -2.7428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 6 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.1089 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3494 -2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7519 -2.0497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1874 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7849 -2.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4279 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8304 0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0708 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9088 2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1493 4.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5064 2.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2659 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1366 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3771 -1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2986 1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7011 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9415 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3440 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5060 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9085 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2655 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8631 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 12 6 1 0 0 0 0 + 22 16 1 0 0 0 0 +M END +> <reactant_uuid> +3b7018fc-2ce3-4c44-9a60-c7924fd56af0 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -5.9477 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1599 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8715 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6606 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9490 -2.8671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8728 -0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5844 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7966 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5082 3.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2972 2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5857 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9137 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7015 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6253 -0.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1246 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8362 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3356 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1233 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6227 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4118 0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9124 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3734 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 11 22 2 0 0 0 0 + 22 6 1 0 0 0 0 + 21 15 1 0 0 0 0 +M END +> <reactant_uuid> +e4839cff-3b3b-42e6-ada1-ef047c77d849 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 20 22 0 0 0 0 0 0 0 0999 V2000 + -0.2480 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0645 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2620 -1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6430 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8265 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2076 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4051 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7861 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2216 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8406 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3166 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5001 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8811 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0786 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8951 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8787 0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1055 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6910 3.2832 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6441 1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5141 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 10 4 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 15 2 0 0 0 0 +M END +> <reactant_uuid> +5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1623 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2106 -1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6639 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7122 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3072 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3556 1.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8540 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4490 2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8056 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3524 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0526 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6960 -0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1492 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1976 -1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6508 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0558 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5091 0.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0075 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5542 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 9 2 1 0 0 0 0 + 19 13 1 0 0 0 0 +M END +> <reactant_uuid> +66753e07-fad8-4032-8585-5e14338a8a2f + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.4318 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8503 -1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8121 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3554 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3172 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1395 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5580 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1777 0.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6344 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6726 1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1293 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5478 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0045 -0.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5096 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0529 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7357 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6975 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1160 3.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1924 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2306 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6873 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 5 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 3 1 0 0 0 0 + 15 9 1 0 0 0 0 +M END +> <reactant_uuid> +9c62372c-ab58-4fde-9933-8e31693c0c1d + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -6.5232 0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5409 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0680 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5775 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1046 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6140 2.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5963 3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1223 -0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3506 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8412 1.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3330 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8058 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7882 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2610 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7516 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2245 0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7693 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2964 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6128 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0857 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5763 -3.1463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 3 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +8fbbe910-b631-47d3-9395-61573276905a + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.8181 -1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3184 -1.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5969 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3750 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6534 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1538 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4322 3.4338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3757 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1240 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8455 2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9021 -0.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4017 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1798 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6794 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4010 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9006 -0.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6229 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1233 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0972 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3191 -1.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0407 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 8 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 19 3 1 0 0 0 0 + 18 12 1 0 0 0 0 +M END +> <reactant_uuid> +1f6cc9ef-471e-44ca-bc5e-c4708ed411dd + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -1.7353 -2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9723 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7093 0.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2092 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9462 1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4461 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2091 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7090 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4721 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9722 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5276 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2645 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7645 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5274 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -0.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1694 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4759 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7674 0.8697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8053 1.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7905 0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2906 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 16 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 10 4 1 0 0 0 0 + 21 11 1 0 0 0 0 + 20 14 1 0 0 0 0 +M END +> <reactant_uuid> +ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$ + + CDK 0228171352 + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.0570 1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4770 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4699 -0.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9508 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8978 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3787 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9127 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3936 0.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9658 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4848 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9580 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9049 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3858 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9198 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4008 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9729 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4920 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 2 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 10 4 1 0 0 0 0 + 17 11 1 0 0 0 0 +M END +> <reactant_uuid> +9750a3fa-97eb-444a-bc34-8ea1560759f4 + +> <source_uuid> +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cluster_butina_matrix_output1.tsv Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,101 @@ +ID1 ID2 Cluster1 Cluster2 Similarity M1 M2 +030.0001 030.0001 30 30 1.0 +030.0001 003.0002 30 3 0.5227148330596606 +003.0002 030.0001 3 30 0.5227148330596606 +003.0002 003.0002 3 3 1.0 +029.0003 029.0003 29 29 1.0 +028.0004 028.0004 28 28 1.0 +004.0005 004.0005 4 4 1.0 +004.0005 004.0006 4 4 0.8354898336414048 +004.0006 004.0005 4 4 0.8354898336414048 +004.0006 004.0006 4 4 1.0 +004.0005 027.0007 4 27 0.5833333333333334 +027.0007 004.0005 27 4 0.5833333333333334 +027.0007 027.0007 27 27 1.0 +026.0008 026.0008 26 26 1.0 +030.0001 003.0009 30 3 0.5038975501113586 +003.0009 030.0001 3 30 0.5038975501113586 +003.0002 003.0009 3 3 0.9488636363636364 +003.0009 003.0002 3 3 0.9488636363636364 +003.0009 003.0009 3 3 1.0 +003.0002 025.0010 3 25 0.5425935973955507 +025.0010 003.0002 25 3 0.5425935973955507 +003.0009 025.0010 3 25 0.5200880572372042 +025.0010 003.0009 25 3 0.5200880572372042 +025.0010 025.0010 25 25 1.0 +024.0011 024.0011 24 24 1.0 +023.0012 023.0012 23 23 1.0 +001.0013 001.0013 1 1 1.0 +022.0014 022.0014 22 22 1.0 +021.0015 021.0015 21 21 1.0 +020.0016 020.0016 20 20 1.0 +001.0013 001.0017 1 1 0.5799676898222941 +001.0017 001.0013 1 1 0.5799676898222941 +001.0017 001.0017 1 1 1.0 +019.0018 019.0018 19 19 1.0 +018.0019 018.0019 18 18 1.0 +017.0020 017.0020 17 17 1.0 +016.0021 016.0021 16 16 1.0 +001.0013 001.0022 1 1 0.6111111111111112 +001.0022 001.0013 1 1 0.6111111111111112 +001.0017 001.0022 1 1 0.6430278884462152 +001.0022 001.0017 1 1 0.6430278884462152 +001.0022 001.0022 1 1 1.0 +015.0023 015.0023 15 15 1.0 +014.0024 014.0024 14 14 1.0 +001.0022 002.0025 1 2 0.6679841897233202 +002.0025 001.0022 2 1 0.6679841897233202 +002.0025 002.0025 2 2 1.0 +001.0013 001.0026 1 1 0.7357001972386588 +001.0026 001.0013 1 1 0.7357001972386588 +001.0017 001.0026 1 1 0.5691263782866837 +001.0026 001.0017 1 1 0.5691263782866837 +001.0022 001.0026 1 1 0.5707070707070707 +001.0026 001.0022 1 1 0.5707070707070707 +001.0026 001.0026 1 1 1.0 +003.0002 013.0027 3 13 0.5373297002724796 +013.0027 003.0002 13 3 0.5373297002724796 +003.0009 013.0027 3 13 0.5247634947134112 +013.0027 003.0009 13 3 0.5247634947134112 +013.0027 013.0027 13 13 1.0 +001.0013 001.0028 1 1 0.7685631629701061 +001.0028 001.0013 1 1 0.7685631629701061 +001.0017 001.0028 1 1 0.6140939597315436 +001.0028 001.0017 1 1 0.6140939597315436 +001.0022 001.0028 1 1 0.7275155832591274 +001.0028 001.0022 1 1 0.7275155832591274 +001.0026 001.0028 1 1 0.7472194135490394 +001.0028 001.0026 1 1 0.7472194135490394 +001.0028 001.0028 1 1 1.0 +012.0029 012.0029 12 12 1.0 +011.0030 011.0030 11 11 1.0 +010.0031 010.0031 10 10 1.0 +009.0032 009.0032 9 9 1.0 +001.0013 008.0033 1 8 0.5191740412979351 +008.0033 001.0013 8 1 0.5191740412979351 +001.0022 008.0033 1 8 0.5416370106761565 +008.0033 001.0022 8 1 0.5416370106761565 +001.0026 008.0033 1 8 0.5100463678516228 +008.0033 001.0026 8 1 0.5100463678516228 +001.0028 008.0033 1 8 0.5552147239263804 +008.0033 001.0028 8 1 0.5552147239263804 +008.0033 008.0033 8 8 1.0 +003.0002 007.0034 3 7 0.5650474595198214 +007.0034 003.0002 7 3 0.5650474595198214 +003.0009 007.0034 3 7 0.550997150997151 +007.0034 003.0009 7 3 0.550997150997151 +007.0034 007.0034 7 7 1.0 +001.0013 006.0035 1 6 0.5981772990886496 +006.0035 001.0013 6 1 0.5981772990886496 +001.0017 006.0035 1 6 0.530705079605762 +006.0035 001.0017 6 1 0.530705079605762 +001.0022 006.0035 1 6 0.5522501906941266 +006.0035 001.0022 6 1 0.5522501906941266 +001.0026 006.0035 1 6 0.570198105081826 +006.0035 001.0026 6 1 0.570198105081826 +001.0028 006.0035 1 6 0.5981465880370682 +006.0035 001.0028 6 1 0.5981465880370682 +006.0035 006.0035 6 6 1.0 +003.0002 005.0036 3 5 0.5029364655632674 +005.0036 003.0002 5 3 0.5029364655632674 +005.0036 005.0036 5 5 1.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cluster_butina_output1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,2931 @@ + + RDKit 2D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 11 16 1 0 + 10 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 19 24 1 0 + 24 25 1 0 + 17 25 1 0 + 25 26 2 0 + 8 26 1 0 +M END +> <mr_id> (1) +4358263 + +> <SMI> (1) +Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 + +> <Cluster> (1) +29 + +$$$$ + + RDKit 2D + + 43 51 0 0 1 0 0 0 0 0999 V2000 + -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 25 30 1 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 38 43 1 0 +M END +> <mr_id> (2) +8573 + +> <SMI> (2) +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +> <Cluster> (2) +2 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 10 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 7 23 1 0 + 18 23 1 0 + 5 24 1 0 + 24 25 2 0 + 2 25 1 0 +M END +> <mr_id> (3) +4027 + +> <SMI> (3) +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +> <Cluster> (3) +28 + +$$$$ + + RDKit 2D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 9 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 1 0 + 25 26 2 0 + 7 26 1 0 +M END +> <mr_id> (4) +600 + +> <SMI> (4) +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +> <Cluster> (4) +27 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 10 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 19 25 1 0 +M END +> <mr_id> (5) +8393 + +> <SMI> (5) +Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +> <Cluster> (5) +3 + +$$$$ + + RDKit 2D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 24 26 1 0 + 26 27 2 0 + 21 27 1 0 +M END +> <mr_id> (6) +3250 + +> <SMI> (6) +CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +> <Cluster> (6) +3 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 1 0 + 28 29 2 0 + 21 29 1 0 +M END +> <mr_id> (7) +4347423 + +> <SMI> (7) +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +> <Cluster> (7) +26 + +$$$$ + + RDKit 2D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 17 23 1 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 1 0 + 28 29 2 0 + 9 29 1 0 + 7 30 2 0 + 30 31 1 0 + 31 32 2 0 + 5 32 1 0 +M END +> <mr_id> (8) +4255941 + +> <SMI> (8) +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 + +> <Cluster> (8) +25 + +$$$$ + + RDKit 2D + + 35 42 0 0 1 0 0 0 0 0999 V2000 + -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 3 9 1 0 + 9 10 1 6 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 27 32 1 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +M END +> <mr_id> (9) +66 + +> <SMI> (9) +CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 + +> <Cluster> (9) +2 + +$$$$ + + RDKit 2D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 16 1 0 + 10 16 1 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 6 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> (10) +4362206 + +> <SMI> (10) +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +> <Cluster> (10) +24 + +$$$$ + + RDKit 2D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 12 17 1 0 + 10 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 28 30 1 0 + 24 31 1 0 + 31 32 2 0 + 21 32 1 0 + 19 33 2 0 + 8 33 1 0 +M END +> <mr_id> (11) +4270681 + +> <SMI> (11) +CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 + +> <Cluster> (11) +23 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 18 1 0 + 18 19 1 0 + 11 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 10 24 1 0 + 24 25 1 0 + 7 25 2 0 + 5 26 1 0 + 26 27 1 0 + 26 28 2 0 + 2 28 1 0 +M END +> <mr_id> (12) +13932 + +> <SMI> (12) +Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 + +> <Cluster> (12) +22 + +$$$$ + + RDKit 2D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 8 14 1 0 + 14 15 1 0 + 6 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 29 30 1 0 + 24 30 1 0 +M END +> <mr_id> (13) +13669 + +> <SMI> (13) +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 + +> <Cluster> (13) +0 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 18 27 1 0 + 22 27 2 0 + 7 28 2 0 + 2 28 1 0 +M END +> <mr_id> (14) +4343227 + +> <SMI> (14) +Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 + +> <Cluster> (14) +21 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +> <Cluster> (15) +20 + +$$$$ + + RDKit 2D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 21 28 1 0 + 19 29 1 0 + 29 30 2 0 + 16 30 1 0 + 11 31 1 0 + 31 32 2 0 + 8 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 6 37 1 0 + 37 38 1 0 + 3 38 1 0 +M END +> <mr_id> (16) +4210240 + +> <SMI> (16) +CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 + +> <Cluster> (16) +19 + +$$$$ + + RDKit 2D + + 37 40 0 0 0 0 0 0 0 0999 V2000 + -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 24 30 1 0 + 19 31 1 0 + 31 32 1 0 + 17 32 2 0 + 15 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 14 36 1 0 + 36 37 2 0 + 11 37 1 0 +M END +> <mr_id> (17) +4345887 + +> <SMI> (17) +CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 + +> <Cluster> (17) +0 + +$$$$ + + RDKit 2D + + 39 43 0 0 0 0 0 0 0 0999 V2000 + 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 8 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 29 1 0 + 20 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 17 35 1 0 + 30 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 +M END +> <mr_id> (18) +7815 + +> <SMI> (18) +Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C + +> <Cluster> (18) +18 + +$$$$ + + RDKit 2D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 14 24 1 0 + 11 24 1 0 + 8 25 1 0 + 5 25 1 0 +M END +> <mr_id> (19) +4209966 + +> <SMI> (19) +CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 + +> <Cluster> (19) +17 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +> <Cluster> (20) +16 + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 8 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 3 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 26 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 18 35 2 0 + 35 36 1 0 + 36 37 2 0 + 2 37 1 0 + 16 37 1 0 +M END +> <mr_id> (21) +4349584 + +> <SMI> (21) +Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 + +> <Cluster> (21) +15 + +$$$$ + + RDKit 2D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 13 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 24 30 1 0 + 30 31 2 0 + 7 31 1 0 + 11 31 1 0 + 5 32 1 0 + 32 33 2 0 + 2 33 1 0 + 33 34 1 0 +M END +> <mr_id> (22) +902 + +> <SMI> (22) +Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl + +> <Cluster> (22) +0 + +$$$$ + + RDKit 2D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 7 8 1 6 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 18 1 0 + 14 18 2 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 3 0 +M END +> <mr_id> (23) +4362208 + +> <SMI> (23) +C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N + +> <Cluster> (23) +14 + +$$$$ + + RDKit 2D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7485 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 17 23 1 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 27 31 1 0 + 31 32 1 0 + 24 32 1 0 + 15 33 1 0 + 12 33 1 0 +M END +> <mr_id> (24) +4272835 + +> <SMI> (24) +Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 + +> <Cluster> (24) +13 + +$$$$ + + RDKit 2D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 3 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 14 21 1 0 + 12 22 2 0 + 6 22 1 0 + 22 23 1 0 + 23 24 2 0 + 4 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <mr_id> (25) +2423880 + +> <SMI> (25) +CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C + +> <Cluster> (25) +1 + +$$$$ + + RDKit 2D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 3 0 + 18 21 2 0 + 14 21 1 0 + 12 22 2 0 + 8 22 1 0 + 22 23 1 0 + 23 24 2 0 + 6 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 +M END +> <mr_id> (26) +2050 + +> <SMI> (26) +COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC + +> <Cluster> (26) +0 + +$$$$ + + RDKit 2D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 2 8 1 0 + 5 9 1 1 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 9 21 1 0 + 15 21 2 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 22 27 1 0 + 27 28 1 0 +M END +> <mr_id> (27) +3645 + +> <SMI> (27) +CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl + +> <Cluster> (27) +12 + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 11 18 1 0 + 9 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 26 31 1 0 +M END +> <mr_id> (28) +7006 + +> <SMI> (28) +COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 + +> <Cluster> (28) +0 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 14 20 1 0 + 20 21 1 0 + 12 22 1 0 + 22 23 2 0 + 9 23 1 0 + 23 24 1 0 + 24 25 1 0 + 6 26 1 0 + 26 27 2 0 + 3 27 1 0 +M END +> <mr_id> (29) +4362210 + +> <SMI> (29) +COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 + +> <Cluster> (29) +11 + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 6 12 1 0 + 12 13 1 0 + 3 13 2 0 + 2 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 20 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 18 31 2 0 + 14 31 1 0 +M END +> <mr_id> (30) +4303161 + +> <SMI> (30) +CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 + +> <Cluster> (30) +10 + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 7 12 1 0 + 10 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 23 28 1 0 + 27 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 29 34 1 0 + 21 35 2 0 + 16 35 1 0 + 5 36 1 0 + 36 37 1 0 + 2 37 1 0 +M END +> <mr_id> (31) +2087 + +> <SMI> (31) +CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 + +> <Cluster> (31) +9 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 6 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 4 16 2 0 + 16 17 1 0 + 2 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 +M END +> <mr_id> (32) +4197090 + +> <SMI> (32) +Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F + +> <Cluster> (32) +8 + +$$$$ + + RDKit 2D + + 40 44 0 0 0 0 0 0 0 0999 V2000 + -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 9 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 29 35 1 0 + 26 36 1 0 + 36 37 1 0 + 36 38 2 0 + 23 38 1 0 + 21 39 1 0 + 17 39 1 0 + 39 40 2 0 + 14 40 1 0 +M END +> <mr_id> (33) +2424686 + +> <SMI> (33) +CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 + +> <Cluster> (33) +7 + +$$$$ + + RDKit 2D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 11 16 1 0 + 16 17 2 0 + 12 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 5 23 1 0 + 20 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 18 29 1 0 + 24 29 1 0 + 10 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 8 35 1 0 + 30 35 1 0 +M END +> <mr_id> (34) +67 + +> <SMI> (34) +CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 + +> <Cluster> (34) +6 + +$$$$ + + RDKit 2D + + 41 45 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +> <Cluster> (35) +5 + +$$$$ + + RDKit 2D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> <mr_id> (36) +4297285 + +> <SMI> (36) +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +> <Cluster> (36) +4 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/constrained_conf_gen_output1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,12550 @@ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6065 -0.9937 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8341 -1.9757 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9978 -1.1539 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (1) +df65c0e8-c7dd-492f-b1ee-c58c7e484dda + +> <source_uuid> (1) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (1) +0.09745244728532461 + +> <SourceMolNum> (1) +1 + +> <ConformerNum> (1) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6065 -0.9937 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8341 -1.9757 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9978 -1.1539 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (2) +df65c0e8-c7dd-492f-b1ee-c58c7e484dda + +> <source_uuid> (2) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (2) +0.09745244728532461 + +> <SourceMolNum> (2) +1 + +> <ConformerNum> (2) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0651 1.5337 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3626 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7566 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6253 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -0.0596 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 0.3810 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.0937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 0.6687 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0237 -0.7222 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9996 0.1711 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5462 -0.6509 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 -0.7857 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5935 -1.8075 2.9418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7850 -0.0940 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 0.7259 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8712 0.8613 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3726 1.6710 -1.4228 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.3450 1.3351 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1250 2.7188 -1.9020 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 10 4 1 0 + 17 11 1 0 +M CHG 2 18 1 20 -1 +M END +> <reactant_uuid> (3) +4a142b81-8e73-42e4-8a85-6e1a1f3d56ee + +> <source_uuid> (3) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (3) +0.0997386465999807 + +> <SourceMolNum> (3) +2 + +> <ConformerNum> (3) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0651 1.5337 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3626 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7566 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6253 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -0.0596 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 0.3810 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.0937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 0.6687 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0237 -0.7222 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9996 0.1711 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5462 -0.6509 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 -0.7857 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5935 -1.8075 2.9418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7850 -0.0940 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 0.7259 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8712 0.8613 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3726 1.6710 -1.4228 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.3450 1.3351 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1250 2.7188 -1.9020 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 10 4 1 0 + 17 11 1 0 +M CHG 2 18 1 20 -1 +M END +> <reactant_uuid> (4) +4a142b81-8e73-42e4-8a85-6e1a1f3d56ee + +> <source_uuid> (4) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (4) +0.0997386465999807 + +> <SourceMolNum> (4) +2 + +> <ConformerNum> (4) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.2826 -2.6007 -1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8859 -1.8558 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6398 -0.9245 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0381 -1.0735 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9629 -2.5275 -0.8550 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7914 -0.1435 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1684 0.9397 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7853 1.0973 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1658 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 0.3651 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0633 1.5361 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6535 -0.7513 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6268 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 -0.0615 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3799 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0246 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 3 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (5) +63559199-63e8-4c8e-9268-431287f744bb + +> <source_uuid> (5) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (5) +0.0973775635329866 + +> <SourceMolNum> (5) +3 + +> <ConformerNum> (5) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.2826 -2.6007 -1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8859 -1.8558 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6398 -0.9245 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0381 -1.0735 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9629 -2.5275 -0.8550 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7914 -0.1435 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1684 0.9397 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7853 1.0973 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1658 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 0.3651 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0633 1.5361 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6535 -0.7513 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6268 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 -0.0615 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3799 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0246 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 3 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (6) +63559199-63e8-4c8e-9268-431287f744bb + +> <source_uuid> (6) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (6) +0.0973775635329866 + +> <SourceMolNum> (6) +3 + +> <ConformerNum> (6) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 7.5678 1.2290 -2.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9379 0.8726 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1543 0.4293 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7790 -0.1821 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0203 -0.6033 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6313 -0.4286 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6728 -0.9363 3.2365 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9929 0.1683 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3635 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0685 1.5353 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7568 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6253 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0611 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6759 -1.0445 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7657 0.6085 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (7) +237378f5-8975-4262-acc5-936e704a784e + +> <source_uuid> (7) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (7) +0.10083359387862437 + +> <SourceMolNum> (7) +4 + +> <ConformerNum> (7) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 7.5678 1.2290 -2.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9379 0.8726 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1543 0.4293 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7790 -0.1821 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0203 -0.6033 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6313 -0.4286 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6728 -0.9363 3.2365 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9929 0.1683 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3635 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0685 1.5353 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7568 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6253 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0611 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6759 -1.0445 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7657 0.6085 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (8) +237378f5-8975-4262-acc5-936e704a784e + +> <source_uuid> (8) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (8) +0.10083359387862437 + +> <SourceMolNum> (8) +4 + +> <ConformerNum> (8) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 2 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (9) +e797baee-1ef0-4e16-a52b-c46cee9c3816 + +> <source_uuid> (9) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (9) +0.09908977877331335 + +> <SourceMolNum> (9) +5 + +> <ConformerNum> (9) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 2 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (10) +e797baee-1ef0-4e16-a52b-c46cee9c3816 + +> <source_uuid> (10) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (10) +0.09908977877331335 + +> <SourceMolNum> (10) +5 + +> <ConformerNum> (10) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 10 4 1 0 + 20 11 1 0 + 19 14 1 0 +M END +> <reactant_uuid> (11) +b22bca35-9de8-4b75-a678-3407df74df63 + +> <source_uuid> (11) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (11) +0.09853175587575172 + +> <SourceMolNum> (11) +6 + +> <ConformerNum> (11) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 10 4 1 0 + 20 11 1 0 + 19 14 1 0 +M END +> <reactant_uuid> (12) +b22bca35-9de8-4b75-a678-3407df74df63 + +> <source_uuid> (12) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (12) +0.09853175587575172 + +> <SourceMolNum> (12) +6 + +> <ConformerNum> (12) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 10 4 1 0 + 21 11 1 0 + 21 16 1 0 +M END +> <reactant_uuid> (13) +ac5ad4e3-e047-4d72-aa94-cc59ef184e5b + +> <source_uuid> (13) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (13) +0.09867502679738899 + +> <SourceMolNum> (13) +7 + +> <ConformerNum> (13) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 10 4 1 0 + 21 11 1 0 + 21 16 1 0 +M END +> <reactant_uuid> (14) +ac5ad4e3-e047-4d72-aa94-cc59ef184e5b + +> <source_uuid> (14) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (14) +0.09867502679738899 + +> <SourceMolNum> (14) +7 + +> <ConformerNum> (14) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 3 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (15) +682bbdc9-ae06-420d-a7b8-7dd5097fa58c + +> <source_uuid> (15) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (15) +0.09917347634195446 + +> <SourceMolNum> (15) +8 + +> <ConformerNum> (15) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 3 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (16) +682bbdc9-ae06-420d-a7b8-7dd5097fa58c + +> <source_uuid> (16) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (16) +0.09917347634195446 + +> <SourceMolNum> (16) +8 + +> <ConformerNum> (16) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 17 18 1 0 + 10 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (17) +f0a5bed1-c853-4b79-a075-80c580c90024 + +> <source_uuid> (17) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (17) +0.09599953941976565 + +> <SourceMolNum> (17) +9 + +> <ConformerNum> (17) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 17 18 1 0 + 10 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (18) +f0a5bed1-c853-4b79-a075-80c580c90024 + +> <source_uuid> (18) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (18) +0.09599953941976565 + +> <SourceMolNum> (18) +9 + +> <ConformerNum> (18) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (19) +fb200304-faaf-4632-a4ba-abd2e7aebb08 + +> <source_uuid> (19) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (19) +0.10071346103380113 + +> <SourceMolNum> (19) +10 + +> <ConformerNum> (19) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (20) +fb200304-faaf-4632-a4ba-abd2e7aebb08 + +> <source_uuid> (20) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (20) +0.10071346103380113 + +> <SourceMolNum> (20) +10 + +> <ConformerNum> (20) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 1 0 + 18 19 3 0 + 17 20 2 0 + 20 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (21) +82941378-7bf6-49b8-9e3a-f371e7606eb1 + +> <source_uuid> (21) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (21) +0.10176377043128523 + +> <SourceMolNum> (21) +11 + +> <ConformerNum> (21) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 1 0 + 18 19 3 0 + 17 20 2 0 + 20 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (22) +82941378-7bf6-49b8-9e3a-f371e7606eb1 + +> <source_uuid> (22) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (22) +0.10176377043128523 + +> <SourceMolNum> (22) +11 + +> <ConformerNum> (22) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 2 1 0 + 19 4 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (23) +403b5659-2f1c-49bc-b3ab-bd94fdde3d05 + +> <source_uuid> (23) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (23) +0.1010238285060167 + +> <SourceMolNum> (23) +12 + +> <ConformerNum> (23) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 2 1 0 + 19 4 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (24) +403b5659-2f1c-49bc-b3ab-bd94fdde3d05 + +> <source_uuid> (24) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (24) +0.1010238285060167 + +> <SourceMolNum> (24) +12 + +> <ConformerNum> (24) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (25) +fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 + +> <source_uuid> (25) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (25) +0.09879091579514199 + +> <SourceMolNum> (25) +13 + +> <ConformerNum> (25) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (26) +fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 + +> <source_uuid> (26) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (26) +0.09879091579514199 + +> <SourceMolNum> (26) +13 + +> <ConformerNum> (26) +2 + +$$$$ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 14 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 19 23 2 0 + 10 4 1 0 + 23 11 1 0 +M CHG 2 20 1 22 -1 +M END +> <reactant_uuid> (27) +262f46ca-066c-44f4-8233-0929e73bb8a7 + +> <source_uuid> (27) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (27) +0.10253935229321495 + +> <SourceMolNum> (27) +14 + +> <ConformerNum> (27) +1 + +$$$$ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 14 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 19 23 2 0 + 10 4 1 0 + 23 11 1 0 +M CHG 2 20 1 22 -1 +M END +> <reactant_uuid> (28) +262f46ca-066c-44f4-8233-0929e73bb8a7 + +> <source_uuid> (28) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (28) +0.10253935229321495 + +> <SourceMolNum> (28) +14 + +> <ConformerNum> (28) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 2 3 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 4 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (29) +389ce5d9-0b6e-484b-add2-696173286ba7 + +> <source_uuid> (29) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (29) +0.09909991971807734 + +> <SourceMolNum> (29) +15 + +> <ConformerNum> (29) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 2 3 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 4 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (30) +389ce5d9-0b6e-484b-add2-696173286ba7 + +> <source_uuid> (30) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (30) +0.09909991971807734 + +> <SourceMolNum> (30) +15 + +> <ConformerNum> (30) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 2 3 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 1 0 + 18 19 2 0 + 19 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (31) +a5e26ae8-b372-4719-9fdb-c5edbd8abe2f + +> <source_uuid> (31) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (31) +0.09908994323441275 + +> <SourceMolNum> (31) +16 + +> <ConformerNum> (31) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 2 3 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 1 0 + 18 19 2 0 + 19 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (32) +a5e26ae8-b372-4719-9fdb-c5edbd8abe2f + +> <source_uuid> (32) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (32) +0.09908994323441275 + +> <SourceMolNum> (32) +16 + +> <ConformerNum> (32) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 21 1 0 + 20 5 1 0 + 19 13 1 0 +M CHG 3 6 -1 7 -1 8 -1 +M END +> <reactant_uuid> (33) +6fc4cd09-2c74-42cc-9575-38da9605d00b + +> <source_uuid> (33) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (33) +0.0988110896786019 + +> <SourceMolNum> (33) +17 + +> <ConformerNum> (33) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 21 1 0 + 20 5 1 0 + 19 13 1 0 +M CHG 3 6 -1 7 -1 8 -1 +M END +> <reactant_uuid> (34) +6fc4cd09-2c74-42cc-9575-38da9605d00b + +> <source_uuid> (34) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (34) +0.0988110896786019 + +> <SourceMolNum> (34) +17 + +> <ConformerNum> (34) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 4 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (35) +c31f8da7-fe52-42e7-a6a8-1fe52ac06707 + +> <source_uuid> (35) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (35) +0.095946924109523 + +> <SourceMolNum> (35) +18 + +> <ConformerNum> (35) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 4 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (36) +c31f8da7-fe52-42e7-a6a8-1fe52ac06707 + +> <source_uuid> (36) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (36) +0.095946924109523 + +> <SourceMolNum> (36) +18 + +> <ConformerNum> (36) +2 + +$$$$ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (37) +1e32e709-8c4c-4d83-b897-ce0afa9278cf + +> <source_uuid> (37) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (37) +0.09909776983468453 + +> <SourceMolNum> (37) +19 + +> <ConformerNum> (37) +1 + +$$$$ + + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (38) +1e32e709-8c4c-4d83-b897-ce0afa9278cf + +> <source_uuid> (38) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (38) +0.09909776983468453 + +> <SourceMolNum> (38) +19 + +> <ConformerNum> (38) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 3 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (39) +bceee27f-6e8e-435b-b382-c134becb9603 + +> <source_uuid> (39) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (39) +0.10254854586214607 + +> <SourceMolNum> (39) +20 + +> <ConformerNum> (39) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 3 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (40) +bceee27f-6e8e-435b-b382-c134becb9603 + +> <source_uuid> (40) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (40) +0.10254854586214607 + +> <SourceMolNum> (40) +20 + +> <ConformerNum> (40) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 5 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (41) +f4e4b247-6731-40e4-9f55-97755983400a + +> <source_uuid> (41) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (41) +0.09909084759850169 + +> <SourceMolNum> (41) +21 + +> <ConformerNum> (41) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 5 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (42) +f4e4b247-6731-40e4-9f55-97755983400a + +> <source_uuid> (42) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (42) +0.09909084759850169 + +> <SourceMolNum> (42) +21 + +> <ConformerNum> (42) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (43) +a2ecdb48-22f3-459e-891d-85618c3baaf7 + +> <source_uuid> (43) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (43) +0.09909417873850115 + +> <SourceMolNum> (43) +22 + +> <ConformerNum> (43) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (44) +a2ecdb48-22f3-459e-891d-85618c3baaf7 + +> <source_uuid> (44) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (44) +0.09909417873850115 + +> <SourceMolNum> (44) +22 + +> <ConformerNum> (44) +2 + +$$$$ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 22 1 0 + 22 23 2 0 + 7 24 1 0 + 24 25 1 0 + 25 4 1 0 + 23 8 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (45) +644e0fe8-9653-475c-a9f2-bd7525fb2895 + +> <source_uuid> (45) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (45) +0.10258061276266339 + +> <SourceMolNum> (45) +23 + +> <ConformerNum> (45) +1 + +$$$$ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 22 1 0 + 22 23 2 0 + 7 24 1 0 + 24 25 1 0 + 25 4 1 0 + 23 8 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (46) +644e0fe8-9653-475c-a9f2-bd7525fb2895 + +> <source_uuid> (46) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (46) +0.10258061276266339 + +> <SourceMolNum> (46) +23 + +> <ConformerNum> (46) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 15 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 +M CHG 2 16 1 18 -1 +M END +> <reactant_uuid> (47) +2c97e86b-5abe-4da7-9cf2-e1a61578ac99 + +> <source_uuid> (47) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (47) +0.10069753912449114 + +> <SourceMolNum> (47) +24 + +> <ConformerNum> (47) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 15 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 +M CHG 2 16 1 18 -1 +M END +> <reactant_uuid> (48) +2c97e86b-5abe-4da7-9cf2-e1a61578ac99 + +> <source_uuid> (48) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (48) +0.10069753912449114 + +> <SourceMolNum> (48) +24 + +> <ConformerNum> (48) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 2 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (49) +03c1c287-a901-400f-b7e1-144459420b54 + +> <source_uuid> (49) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (49) +0.0986456082602065 + +> <SourceMolNum> (49) +25 + +> <ConformerNum> (49) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 2 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (50) +03c1c287-a901-400f-b7e1-144459420b54 + +> <source_uuid> (50) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (50) +0.0986456082602065 + +> <SourceMolNum> (50) +25 + +> <ConformerNum> (50) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 + 9 4 1 0 +M END +> <reactant_uuid> (51) +9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 + +> <source_uuid> (51) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (51) +0.10093155777937009 + +> <SourceMolNum> (51) +26 + +> <ConformerNum> (51) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 + 9 4 1 0 +M END +> <reactant_uuid> (52) +9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 + +> <source_uuid> (52) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (52) +0.10093155777937009 + +> <SourceMolNum> (52) +26 + +> <ConformerNum> (52) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 4 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (53) +1bda08d2-8768-4747-8d24-fdddef3a8bf1 + +> <source_uuid> (53) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (53) +0.09949803511476528 + +> <SourceMolNum> (53) +27 + +> <ConformerNum> (53) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 4 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (54) +1bda08d2-8768-4747-8d24-fdddef3a8bf1 + +> <source_uuid> (54) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (54) +0.09949803511476528 + +> <SourceMolNum> (54) +27 + +> <ConformerNum> (54) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0 + 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 5 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (55) +04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 + +> <source_uuid> (55) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (55) +0.09909247956377974 + +> <SourceMolNum> (55) +28 + +> <ConformerNum> (55) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0 + 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 5 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (56) +04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 + +> <source_uuid> (56) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (56) +0.09909247956377974 + +> <SourceMolNum> (56) +28 + +> <ConformerNum> (56) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (57) +be720833-54c6-469a-bb5f-7c671691e9a8 + +> <source_uuid> (57) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (57) +0.09855719594194774 + +> <SourceMolNum> (57) +29 + +> <ConformerNum> (57) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (58) +be720833-54c6-469a-bb5f-7c671691e9a8 + +> <source_uuid> (58) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (58) +0.09855719594194774 + +> <SourceMolNum> (58) +29 + +> <ConformerNum> (58) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (59) +b187b254-8cdd-4798-80e0-d32a4a9a965e + +> <source_uuid> (59) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (59) +0.101923397298615 + +> <SourceMolNum> (59) +30 + +> <ConformerNum> (59) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (60) +b187b254-8cdd-4798-80e0-d32a4a9a965e + +> <source_uuid> (60) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (60) +0.101923397298615 + +> <SourceMolNum> (60) +30 + +> <ConformerNum> (60) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (61) +84080cb2-47c0-45d1-b6b3-75c35dfa640b + +> <source_uuid> (61) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (61) +0.10198732223902078 + +> <SourceMolNum> (61) +31 + +> <ConformerNum> (61) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (62) +84080cb2-47c0-45d1-b6b3-75c35dfa640b + +> <source_uuid> (62) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (62) +0.10198732223902078 + +> <SourceMolNum> (62) +31 + +> <ConformerNum> (62) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 2 1 0 + 16 10 1 0 +M CHG 2 19 1 21 -1 +M END +> <reactant_uuid> (63) +f5b33b09-d3da-4354-9b02-5b5afc0d58e9 + +> <source_uuid> (63) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (63) +0.10239683374810403 + +> <SourceMolNum> (63) +32 + +> <ConformerNum> (63) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 2 1 0 + 16 10 1 0 +M CHG 2 19 1 21 -1 +M END +> <reactant_uuid> (64) +f5b33b09-d3da-4354-9b02-5b5afc0d58e9 + +> <source_uuid> (64) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (64) +0.10239683374810403 + +> <SourceMolNum> (64) +32 + +> <ConformerNum> (64) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 16 20 2 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 17 1 19 -1 +M END +> <reactant_uuid> (65) +f8851b20-4f97-4a1c-a06e-129986c791fc + +> <source_uuid> (65) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (65) +0.09910774864285887 + +> <SourceMolNum> (65) +33 + +> <ConformerNum> (65) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 16 20 2 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 17 1 19 -1 +M END +> <reactant_uuid> (66) +f8851b20-4f97-4a1c-a06e-129986c791fc + +> <source_uuid> (66) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (66) +0.09910774864285887 + +> <SourceMolNum> (66) +33 + +> <ConformerNum> (66) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 3 1 0 + 19 13 1 0 +M CHG 3 4 -1 5 -1 8 -1 +M END +> <reactant_uuid> (67) +fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef + +> <source_uuid> (67) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (67) +0.09998832910909582 + +> <SourceMolNum> (67) +34 + +> <ConformerNum> (67) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 3 1 0 + 19 13 1 0 +M CHG 3 4 -1 5 -1 8 -1 +M END +> <reactant_uuid> (68) +fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef + +> <source_uuid> (68) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (68) +0.09998832910909582 + +> <SourceMolNum> (68) +34 + +> <ConformerNum> (68) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (69) +fb896516-870f-46e4-b84f-88e47be50ca8 + +> <source_uuid> (69) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (69) +0.0979816397913204 + +> <SourceMolNum> (69) +35 + +> <ConformerNum> (69) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (70) +fb896516-870f-46e4-b84f-88e47be50ca8 + +> <source_uuid> (70) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (70) +0.0979816397913204 + +> <SourceMolNum> (70) +35 + +> <ConformerNum> (70) +2 + +$$$$ + + RDKit 3D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 10 4 1 0 + 19 11 1 0 + 18 14 1 0 +M END +> <reactant_uuid> (71) +bc11a597-6f70-4bfa-bf50-2a9119c8debe + +> <source_uuid> (71) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (71) +0.1021277962423547 + +> <SourceMolNum> (71) +36 + +> <ConformerNum> (71) +1 + +$$$$ + + RDKit 3D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 10 4 1 0 + 19 11 1 0 + 18 14 1 0 +M END +> <reactant_uuid> (72) +bc11a597-6f70-4bfa-bf50-2a9119c8debe + +> <source_uuid> (72) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (72) +0.1021277962423547 + +> <SourceMolNum> (72) +36 + +> <ConformerNum> (72) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0 + 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 2 0 + 15 18 1 0 + 14 19 1 0 + 19 20 2 0 + 10 4 1 0 + 20 11 1 0 +M END +> <reactant_uuid> (73) +7f9b904a-3d95-485f-ac00-60e97058b12f + +> <source_uuid> (73) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (73) +0.0990847973498852 + +> <SourceMolNum> (73) +37 + +> <ConformerNum> (73) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0 + 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 2 0 + 15 18 1 0 + 14 19 1 0 + 19 20 2 0 + 10 4 1 0 + 20 11 1 0 +M END +> <reactant_uuid> (74) +7f9b904a-3d95-485f-ac00-60e97058b12f + +> <source_uuid> (74) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (74) +0.0990847973498852 + +> <SourceMolNum> (74) +37 + +> <ConformerNum> (74) +2 + +$$$$ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0 + 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 23 1 0 + 23 24 2 0 + 24 9 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (75) +42eeb9e1-3bcc-4e4b-a20d-7726203afd4c + +> <source_uuid> (75) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (75) +0.0985303108898699 + +> <SourceMolNum> (75) +38 + +> <ConformerNum> (75) +1 + +$$$$ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0 + 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 23 1 0 + 23 24 2 0 + 24 9 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (76) +42eeb9e1-3bcc-4e4b-a20d-7726203afd4c + +> <source_uuid> (76) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (76) +0.0985303108898699 + +> <SourceMolNum> (76) +38 + +> <ConformerNum> (76) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 20 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (77) +9f5c0b5e-824c-479a-9530-6959a9186538 + +> <source_uuid> (77) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (77) +0.10171340329515388 + +> <SourceMolNum> (77) +39 + +> <ConformerNum> (77) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 20 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (78) +9f5c0b5e-824c-479a-9530-6959a9186538 + +> <source_uuid> (78) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (78) +0.10171340329515388 + +> <SourceMolNum> (78) +39 + +> <ConformerNum> (78) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (79) +2b258198-d16e-4c9a-90c4-9a3182398b69 + +> <source_uuid> (79) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (79) +0.10253672829506459 + +> <SourceMolNum> (79) +40 + +> <ConformerNum> (79) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (80) +2b258198-d16e-4c9a-90c4-9a3182398b69 + +> <source_uuid> (80) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (80) +0.10253672829506459 + +> <SourceMolNum> (80) +40 + +> <ConformerNum> (80) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 5 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (81) +748a2c9d-4b3d-43b6-bbbd-58c08160a76c + +> <source_uuid> (81) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (81) +0.09869539631238078 + +> <SourceMolNum> (81) +41 + +> <ConformerNum> (81) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 5 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (82) +748a2c9d-4b3d-43b6-bbbd-58c08160a76c + +> <source_uuid> (82) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (82) +0.09869539631238078 + +> <SourceMolNum> (82) +41 + +> <ConformerNum> (82) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (83) +2a5021ac-a19b-4b1f-96c4-4f0753b9239e + +> <source_uuid> (83) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (83) +0.09748061606270329 + +> <SourceMolNum> (83) +42 + +> <ConformerNum> (83) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (84) +2a5021ac-a19b-4b1f-96c4-4f0753b9239e + +> <source_uuid> (84) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (84) +0.09748061606270329 + +> <SourceMolNum> (84) +42 + +> <ConformerNum> (84) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 10 4 1 0 + 16 11 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (85) +a276e2d6-08f5-48bf-969d-d2ae50edcd6f + +> <source_uuid> (85) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (85) +0.09864699027416803 + +> <SourceMolNum> (85) +43 + +> <ConformerNum> (85) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 10 4 1 0 + 16 11 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (86) +a276e2d6-08f5-48bf-969d-d2ae50edcd6f + +> <source_uuid> (86) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (86) +0.09864699027416803 + +> <SourceMolNum> (86) +43 + +> <ConformerNum> (86) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (87) +31888496-17b9-4aae-9cb3-4ff3e80a53c8 + +> <source_uuid> (87) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (87) +0.10212887086842265 + +> <SourceMolNum> (87) +44 + +> <ConformerNum> (87) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (88) +31888496-17b9-4aae-9cb3-4ff3e80a53c8 + +> <source_uuid> (88) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (88) +0.10212887086842265 + +> <SourceMolNum> (88) +44 + +> <ConformerNum> (88) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 +M END +> <reactant_uuid> (89) +4659ec86-8a75-4ff1-b2a2-321cf58433e5 + +> <source_uuid> (89) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (89) +0.09965860279015176 + +> <SourceMolNum> (89) +45 + +> <ConformerNum> (89) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 +M END +> <reactant_uuid> (90) +4659ec86-8a75-4ff1-b2a2-321cf58433e5 + +> <source_uuid> (90) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (90) +0.09965860279015176 + +> <SourceMolNum> (90) +45 + +> <ConformerNum> (90) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 2 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (91) +b3bae115-4dfb-4223-9b10-7c677c8e8fee + +> <source_uuid> (91) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (91) +0.09918155142070205 + +> <SourceMolNum> (91) +46 + +> <ConformerNum> (91) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 2 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (92) +b3bae115-4dfb-4223-9b10-7c677c8e8fee + +> <source_uuid> (92) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (92) +0.09918155142070205 + +> <SourceMolNum> (92) +46 + +> <ConformerNum> (92) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 5 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (93) +15016cc2-a588-4d2b-90d9-2f63749e57d8 + +> <source_uuid> (93) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (93) +0.09893260549509568 + +> <SourceMolNum> (93) +47 + +> <ConformerNum> (93) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 5 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (94) +15016cc2-a588-4d2b-90d9-2f63749e57d8 + +> <source_uuid> (94) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (94) +0.09893260549509568 + +> <SourceMolNum> (94) +47 + +> <ConformerNum> (94) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (95) +36004f11-39a4-421c-96e6-ef0a0099828b + +> <source_uuid> (95) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (95) +0.09908784274493289 + +> <SourceMolNum> (95) +48 + +> <ConformerNum> (95) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (96) +36004f11-39a4-421c-96e6-ef0a0099828b + +> <source_uuid> (96) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (96) +0.09908784274493289 + +> <SourceMolNum> (96) +48 + +> <ConformerNum> (96) +2 + +$$$$ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 15 22 2 0 + 10 4 1 0 + 22 11 1 0 + 21 17 1 0 +M END +> <reactant_uuid> (97) +7fce0119-236b-47ea-a743-55258e7065f1 + +> <source_uuid> (97) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (97) +0.09906983674840766 + +> <SourceMolNum> (97) +49 + +> <ConformerNum> (97) +1 + +$$$$ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 15 22 2 0 + 10 4 1 0 + 22 11 1 0 + 21 17 1 0 +M END +> <reactant_uuid> (98) +7fce0119-236b-47ea-a743-55258e7065f1 + +> <source_uuid> (98) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (98) +0.09906983674840766 + +> <SourceMolNum> (98) +49 + +> <ConformerNum> (98) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 18 20 2 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 15 1 17 -1 +M END +> <reactant_uuid> (99) +0ba1f798-3687-40e5-a3a2-c21bc2714a84 + +> <source_uuid> (99) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (99) +0.09911314332240495 + +> <SourceMolNum> (99) +50 + +> <ConformerNum> (99) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 18 20 2 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 15 1 17 -1 +M END +> <reactant_uuid> (100) +0ba1f798-3687-40e5-a3a2-c21bc2714a84 + +> <source_uuid> (100) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (100) +0.09911314332240495 + +> <SourceMolNum> (100) +50 + +> <ConformerNum> (100) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (101) +976e9f26-877d-478b-905a-a05202926613 + +> <source_uuid> (101) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (101) +0.09859661840971158 + +> <SourceMolNum> (101) +51 + +> <ConformerNum> (101) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (102) +976e9f26-877d-478b-905a-a05202926613 + +> <source_uuid> (102) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (102) +0.09859661840971158 + +> <SourceMolNum> (102) +51 + +> <ConformerNum> (102) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 + 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 5 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (103) +5a4becad-f348-49d1-ac6c-beb2169c7c93 + +> <source_uuid> (103) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (103) +0.1019827446641862 + +> <SourceMolNum> (103) +52 + +> <ConformerNum> (103) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 + 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 5 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (104) +5a4becad-f348-49d1-ac6c-beb2169c7c93 + +> <source_uuid> (104) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (104) +0.1019827446641862 + +> <SourceMolNum> (104) +52 + +> <ConformerNum> (104) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (105) +5e3deda4-7013-446e-9c01-0a22fc581bbf + +> <source_uuid> (105) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (105) +0.09858627063411789 + +> <SourceMolNum> (105) +53 + +> <ConformerNum> (105) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (106) +5e3deda4-7013-446e-9c01-0a22fc581bbf + +> <source_uuid> (106) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (106) +0.09858627063411789 + +> <SourceMolNum> (106) +53 + +> <ConformerNum> (106) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 2 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (107) +7f9e5369-41d6-46f6-a9cd-4714b72f608e + +> <source_uuid> (107) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (107) +0.09971878417458674 + +> <SourceMolNum> (107) +54 + +> <ConformerNum> (107) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 2 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (108) +7f9e5369-41d6-46f6-a9cd-4714b72f608e + +> <source_uuid> (108) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (108) +0.09971878417458674 + +> <SourceMolNum> (108) +54 + +> <ConformerNum> (108) +2 + +$$$$ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 14 21 1 0 + 21 22 2 0 + 10 4 1 0 + 22 11 1 0 + 20 15 1 0 +M END +> <reactant_uuid> (109) +8d2d8892-c772-49a4-9d95-c5ac05636fff + +> <source_uuid> (109) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (109) +0.09910515669728139 + +> <SourceMolNum> (109) +55 + +> <ConformerNum> (109) +1 + +$$$$ + + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 14 21 1 0 + 21 22 2 0 + 10 4 1 0 + 22 11 1 0 + 20 15 1 0 +M END +> <reactant_uuid> (110) +8d2d8892-c772-49a4-9d95-c5ac05636fff + +> <source_uuid> (110) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (110) +0.09910515669728139 + +> <SourceMolNum> (110) +55 + +> <ConformerNum> (110) +2 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 2 1 0 + 20 14 1 0 +M CHG 2 5 1 7 -1 +M END +> <reactant_uuid> (111) +2ad1d3ca-4941-4558-aed9-522a6ea51de9 + +> <source_uuid> (111) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (111) +0.09699806189724604 + +> <SourceMolNum> (111) +56 + +> <ConformerNum> (111) +1 + +$$$$ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 2 1 0 + 20 14 1 0 +M CHG 2 5 1 7 -1 +M END +> <reactant_uuid> (112) +2ad1d3ca-4941-4558-aed9-522a6ea51de9 + +> <source_uuid> (112) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (112) +0.09699806189724604 + +> <SourceMolNum> (112) +56 + +> <ConformerNum> (112) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 10 4 1 0 + 19 11 1 0 + 18 14 1 0 +M END +> <reactant_uuid> (113) +8859d496-6812-4627-adda-f44727ab6adf + +> <source_uuid> (113) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (113) +0.09582126890957396 + +> <SourceMolNum> (113) +57 + +> <ConformerNum> (113) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 10 4 1 0 + 19 11 1 0 + 18 14 1 0 +M END +> <reactant_uuid> (114) +8859d496-6812-4627-adda-f44727ab6adf + +> <source_uuid> (114) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (114) +0.09582126890957396 + +> <SourceMolNum> (114) +57 + +> <ConformerNum> (114) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 + 17 13 2 0 +M END +> <reactant_uuid> (115) +bb9614a5-c646-420a-842d-7dcaf1ca13c9 + +> <source_uuid> (115) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (115) +0.0965013897393251 + +> <SourceMolNum> (115) +58 + +> <ConformerNum> (115) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 + 17 13 2 0 +M END +> <reactant_uuid> (116) +bb9614a5-c646-420a-842d-7dcaf1ca13c9 + +> <source_uuid> (116) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (116) +0.0965013897393251 + +> <SourceMolNum> (116) +58 + +> <ConformerNum> (116) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 + 18 14 1 0 +M END +> <reactant_uuid> (117) +196ba607-c2f7-41e1-aa84-5145f48daab7 + +> <source_uuid> (117) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (117) +0.09829885941811226 + +> <SourceMolNum> (117) +59 + +> <ConformerNum> (117) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 19 11 1 0 + 18 14 1 0 +M END +> <reactant_uuid> (118) +196ba607-c2f7-41e1-aa84-5145f48daab7 + +> <source_uuid> (118) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (118) +0.09829885941811226 + +> <SourceMolNum> (118) +59 + +> <ConformerNum> (118) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 18 2 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (119) +4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 + +> <source_uuid> (119) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (119) +0.10245715094442462 + +> <SourceMolNum> (119) +60 + +> <ConformerNum> (119) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 18 2 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (120) +4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 + +> <source_uuid> (120) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (120) +0.10245715094442462 + +> <SourceMolNum> (120) +60 + +> <ConformerNum> (120) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 4 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 16 21 2 0 + 21 22 1 0 + 21 2 1 0 + 14 8 1 0 +M END +> <reactant_uuid> (121) +019b6c35-ce6d-478a-8073-d4dc67676e8f + +> <source_uuid> (121) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (121) +0.09902231348073433 + +> <SourceMolNum> (121) +61 + +> <ConformerNum> (121) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 4 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 16 21 2 0 + 21 22 1 0 + 21 2 1 0 + 14 8 1 0 +M END +> <reactant_uuid> (122) +019b6c35-ce6d-478a-8073-d4dc67676e8f + +> <source_uuid> (122) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (122) +0.09902231348073433 + +> <SourceMolNum> (122) +61 + +> <ConformerNum> (122) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 3 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 21 2 0 + 21 22 1 0 + 21 2 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (123) +4b1a9a3c-f701-45e4-9b3f-aae434e0a374 + +> <source_uuid> (123) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (123) +0.09816736556076248 + +> <SourceMolNum> (123) +62 + +> <ConformerNum> (123) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 3 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 21 2 0 + 21 22 1 0 + 21 2 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (124) +4b1a9a3c-f701-45e4-9b3f-aae434e0a374 + +> <source_uuid> (124) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (124) +0.09816736556076248 + +> <SourceMolNum> (124) +62 + +> <ConformerNum> (124) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 16 21 2 0 + 21 22 1 0 + 21 2 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (125) +9642a632-7d42-4e7e-9e1e-55575048fc5c + +> <source_uuid> (125) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (125) +0.10074882041839807 + +> <SourceMolNum> (125) +63 + +> <ConformerNum> (125) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 16 21 2 0 + 21 22 1 0 + 21 2 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (126) +9642a632-7d42-4e7e-9e1e-55575048fc5c + +> <source_uuid> (126) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (126) +0.10074882041839807 + +> <SourceMolNum> (126) +63 + +> <ConformerNum> (126) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 5 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (127) +b4726543-516e-42be-b0ae-bc33d827a6ff + +> <source_uuid> (127) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (127) +0.10042330705935512 + +> <SourceMolNum> (127) +64 + +> <ConformerNum> (127) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 5 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (128) +b4726543-516e-42be-b0ae-bc33d827a6ff + +> <source_uuid> (128) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (128) +0.10042330705935512 + +> <SourceMolNum> (128) +64 + +> <ConformerNum> (128) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 5 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (129) +05704f4a-ec21-4ee8-807c-e7c909d884e5 + +> <source_uuid> (129) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (129) +0.09994443129774508 + +> <SourceMolNum> (129) +65 + +> <ConformerNum> (129) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 5 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (130) +05704f4a-ec21-4ee8-807c-e7c909d884e5 + +> <source_uuid> (130) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (130) +0.09994443129774508 + +> <SourceMolNum> (130) +65 + +> <ConformerNum> (130) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 21 2 0 + 21 5 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (131) +9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 + +> <source_uuid> (131) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (131) +0.09861187014888761 + +> <SourceMolNum> (131) +66 + +> <ConformerNum> (131) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 10 21 2 0 + 21 5 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (132) +9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 + +> <source_uuid> (132) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (132) +0.09861187014888761 + +> <SourceMolNum> (132) +66 + +> <ConformerNum> (132) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (133) +b015ea5c-ea0e-40cd-bfec-427b6d6defcc + +> <source_uuid> (133) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (133) +0.09943813996435222 + +> <SourceMolNum> (133) +67 + +> <ConformerNum> (133) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (134) +b015ea5c-ea0e-40cd-bfec-427b6d6defcc + +> <source_uuid> (134) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (134) +0.09943813996435222 + +> <SourceMolNum> (134) +67 + +> <ConformerNum> (134) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (135) +0b6e5925-b152-4b5b-9478-f77f849b02f4 + +> <source_uuid> (135) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (135) +0.0982022900238365 + +> <SourceMolNum> (135) +68 + +> <ConformerNum> (135) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (136) +0b6e5925-b152-4b5b-9478-f77f849b02f4 + +> <source_uuid> (136) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (136) +0.0982022900238365 + +> <SourceMolNum> (136) +68 + +> <ConformerNum> (136) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (137) +78c43da5-eae6-4ce0-8f69-39a3185c1486 + +> <source_uuid> (137) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (137) +0.09788942500547246 + +> <SourceMolNum> (137) +69 + +> <ConformerNum> (137) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (138) +78c43da5-eae6-4ce0-8f69-39a3185c1486 + +> <source_uuid> (138) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (138) +0.09788942500547246 + +> <SourceMolNum> (138) +69 + +> <ConformerNum> (138) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 10 4 1 0 + 21 11 1 0 + 20 16 1 0 +M END +> <reactant_uuid> (139) +e8e507bf-37f3-4802-a3b7-f9c04f3294b9 + +> <source_uuid> (139) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (139) +0.09902659388136201 + +> <SourceMolNum> (139) +70 + +> <ConformerNum> (139) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 10 4 1 0 + 21 11 1 0 + 20 16 1 0 +M END +> <reactant_uuid> (140) +e8e507bf-37f3-4802-a3b7-f9c04f3294b9 + +> <source_uuid> (140) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (140) +0.09902659388136201 + +> <SourceMolNum> (140) +70 + +> <ConformerNum> (140) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 10 4 1 0 + 20 11 1 0 + 19 15 1 0 +M END +> <reactant_uuid> (141) +2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 + +> <source_uuid> (141) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (141) +0.0991355831309629 + +> <SourceMolNum> (141) +71 + +> <ConformerNum> (141) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6771 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 10 4 1 0 + 20 11 1 0 + 19 15 1 0 +M END +> <reactant_uuid> (142) +2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 + +> <source_uuid> (142) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (142) +0.0991355831309629 + +> <SourceMolNum> (142) +71 + +> <ConformerNum> (142) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 20 11 1 0 + 20 16 2 0 +M END +> <reactant_uuid> (143) +63dae275-6c1b-4402-8beb-8b597b89e012 + +> <source_uuid> (143) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (143) +0.09772439060991783 + +> <SourceMolNum> (143) +72 + +> <ConformerNum> (143) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 10 4 1 0 + 20 11 1 0 + 20 16 2 0 +M END +> <reactant_uuid> (144) +63dae275-6c1b-4402-8beb-8b597b89e012 + +> <source_uuid> (144) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (144) +0.09772439060991783 + +> <SourceMolNum> (144) +72 + +> <ConformerNum> (144) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 2 1 0 + 20 4 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (145) +700c1cfd-2735-42e8-bc6e-b2eac447290c + +> <source_uuid> (145) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (145) +0.10085118763310628 + +> <SourceMolNum> (145) +73 + +> <ConformerNum> (145) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 2 1 0 + 20 4 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (146) +700c1cfd-2735-42e8-bc6e-b2eac447290c + +> <source_uuid> (146) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (146) +0.10085118763310628 + +> <SourceMolNum> (146) +73 + +> <ConformerNum> (146) +2 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (147) +4b8b0bd8-b348-48d0-a274-308595350a49 + +> <source_uuid> (147) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (147) +0.10258608529506909 + +> <SourceMolNum> (147) +74 + +> <ConformerNum> (147) +1 + +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 17 1 0 + 17 18 2 0 + 18 3 1 0 + 16 10 1 0 +M END +> <reactant_uuid> (148) +4b8b0bd8-b348-48d0-a274-308595350a49 + +> <source_uuid> (148) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (148) +0.10258608529506909 + +> <SourceMolNum> (148) +74 + +> <ConformerNum> (148) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (149) +3921ace2-0c0b-40d4-a6fc-f67979805164 + +> <source_uuid> (149) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (149) +0.09824682959646563 + +> <SourceMolNum> (149) +75 + +> <ConformerNum> (149) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (150) +3921ace2-0c0b-40d4-a6fc-f67979805164 + +> <source_uuid> (150) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (150) +0.09824682959646563 + +> <SourceMolNum> (150) +75 + +> <ConformerNum> (150) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (151) +a21654e5-23ce-465b-95b1-b6582afd3a52 + +> <source_uuid> (151) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (151) +0.09807414765860711 + +> <SourceMolNum> (151) +76 + +> <ConformerNum> (151) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (152) +a21654e5-23ce-465b-95b1-b6582afd3a52 + +> <source_uuid> (152) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (152) +0.09807414765860711 + +> <SourceMolNum> (152) +76 + +> <ConformerNum> (152) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 6 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (153) +fac2a233-8538-47d5-9331-353750bd138d + +> <source_uuid> (153) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (153) +0.10198160862580648 + +> <SourceMolNum> (153) +77 + +> <ConformerNum> (153) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 6 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (154) +fac2a233-8538-47d5-9331-353750bd138d + +> <source_uuid> (154) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (154) +0.10198160862580648 + +> <SourceMolNum> (154) +77 + +> <ConformerNum> (154) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 6 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (155) +2835856d-be4b-477d-abd9-612ff2ec7360 + +> <source_uuid> (155) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (155) +0.09655542513647816 + +> <SourceMolNum> (155) +78 + +> <ConformerNum> (155) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 6 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (156) +2835856d-be4b-477d-abd9-612ff2ec7360 + +> <source_uuid> (156) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (156) +0.09655542513647816 + +> <SourceMolNum> (156) +78 + +> <ConformerNum> (156) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 6 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (157) +6c70fd02-4ea9-4cfd-8f71-a7edef85e88a + +> <source_uuid> (157) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (157) +0.1019213805560935 + +> <SourceMolNum> (157) +79 + +> <ConformerNum> (157) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 6 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (158) +6c70fd02-4ea9-4cfd-8f71-a7edef85e88a + +> <source_uuid> (158) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (158) +0.1019213805560935 + +> <SourceMolNum> (158) +79 + +> <ConformerNum> (158) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 6 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (159) +152e4bd6-8c72-4b0b-8643-f1e6620884a6 + +> <source_uuid> (159) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (159) +0.09881368258107032 + +> <SourceMolNum> (159) +80 + +> <ConformerNum> (159) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 6 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (160) +152e4bd6-8c72-4b0b-8643-f1e6620884a6 + +> <source_uuid> (160) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (160) +0.09881368258107032 + +> <SourceMolNum> (160) +80 + +> <ConformerNum> (160) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 2 1 0 + 19 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (161) +0091de72-2d4a-4ada-a7e3-bf6201fd2e4e + +> <source_uuid> (161) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (161) +0.09912710088068215 + +> <SourceMolNum> (161) +81 + +> <ConformerNum> (161) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 2 1 0 + 19 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (162) +0091de72-2d4a-4ada-a7e3-bf6201fd2e4e + +> <source_uuid> (162) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (162) +0.09912710088068215 + +> <SourceMolNum> (162) +81 + +> <ConformerNum> (162) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (163) +6c99fed3-698c-414e-893d-f3c376da658d + +> <source_uuid> (163) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (163) +0.09990438413513793 + +> <SourceMolNum> (163) +82 + +> <ConformerNum> (163) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 10 4 1 0 + 18 11 1 0 +M END +> <reactant_uuid> (164) +6c99fed3-698c-414e-893d-f3c376da658d + +> <source_uuid> (164) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (164) +0.09990438413513793 + +> <SourceMolNum> (164) +82 + +> <ConformerNum> (164) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 10 4 1 0 + 18 11 1 0 +M CHG 2 19 1 21 -1 +M END +> <reactant_uuid> (165) +c6a27a0e-72bc-4560-ae2f-626e47ed046b + +> <source_uuid> (165) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (165) +0.1003066553885793 + +> <SourceMolNum> (165) +83 + +> <ConformerNum> (165) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 10 4 1 0 + 18 11 1 0 +M CHG 2 19 1 21 -1 +M END +> <reactant_uuid> (166) +c6a27a0e-72bc-4560-ae2f-626e47ed046b + +> <source_uuid> (166) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (166) +0.1003066553885793 + +> <SourceMolNum> (166) +83 + +> <ConformerNum> (166) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 15 1 17 -1 +M END +> <reactant_uuid> (167) +551f7236-c11f-4ea4-9495-4173d815aec8 + +> <source_uuid> (167) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (167) +0.09767308078396052 + +> <SourceMolNum> (167) +84 + +> <ConformerNum> (167) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 15 1 17 -1 +M END +> <reactant_uuid> (168) +551f7236-c11f-4ea4-9495-4173d815aec8 + +> <source_uuid> (168) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (168) +0.09767308078396052 + +> <SourceMolNum> (168) +84 + +> <ConformerNum> (168) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 13 1 15 -1 +M END +> <reactant_uuid> (169) +4301e269-dafd-4e68-8a91-ea6920fd93fb + +> <source_uuid> (169) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (169) +0.09930940431553616 + +> <SourceMolNum> (169) +85 + +> <ConformerNum> (169) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 10 4 1 0 + 20 11 1 0 +M CHG 2 13 1 15 -1 +M END +> <reactant_uuid> (170) +4301e269-dafd-4e68-8a91-ea6920fd93fb + +> <source_uuid> (170) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (170) +0.09930940431553616 + +> <SourceMolNum> (170) +85 + +> <ConformerNum> (170) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 6 1 8 -1 +M END +> <reactant_uuid> (171) +284be6b9-a6c9-430b-a8b1-3b7f2009f053 + +> <source_uuid> (171) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (171) +0.09868704423638992 + +> <SourceMolNum> (171) +86 + +> <ConformerNum> (171) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 5 9 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 6 1 8 -1 +M END +> <reactant_uuid> (172) +284be6b9-a6c9-430b-a8b1-3b7f2009f053 + +> <source_uuid> (172) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (172) +0.09868704423638992 + +> <SourceMolNum> (172) +86 + +> <ConformerNum> (172) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 21 1 0 + 20 2 1 0 + 19 13 1 0 +M CHG 2 4 1 6 -1 +M END +> <reactant_uuid> (173) +750ca5e7-72f2-42cc-a402-2ba5b1f1a686 + +> <source_uuid> (173) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (173) +0.09761672517112815 + +> <SourceMolNum> (173) +87 + +> <ConformerNum> (173) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 2 0 + 20 21 1 0 + 20 2 1 0 + 19 13 1 0 +M CHG 2 4 1 6 -1 +M END +> <reactant_uuid> (174) +750ca5e7-72f2-42cc-a402-2ba5b1f1a686 + +> <source_uuid> (174) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (174) +0.09761672517112815 + +> <SourceMolNum> (174) +87 + +> <ConformerNum> (174) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0 + 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 7 1 9 -1 +M END +> <reactant_uuid> (175) +8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 + +> <source_uuid> (175) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (175) +0.0998195877725791 + +> <SourceMolNum> (175) +88 + +> <ConformerNum> (175) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0 + 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 7 1 9 -1 +M END +> <reactant_uuid> (176) +8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 + +> <source_uuid> (176) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (176) +0.0998195877725791 + +> <SourceMolNum> (176) +88 + +> <ConformerNum> (176) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 8 1 10 -1 +M END +> <reactant_uuid> (177) +3f173380-73d2-4980-9611-6630087b1465 + +> <source_uuid> (177) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (177) +0.099488901386616 + +> <SourceMolNum> (177) +89 + +> <ConformerNum> (177) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 7 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 8 1 10 -1 +M END +> <reactant_uuid> (178) +3f173380-73d2-4980-9611-6630087b1465 + +> <source_uuid> (178) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (178) +0.099488901386616 + +> <SourceMolNum> (178) +89 + +> <ConformerNum> (178) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 2 1 0 + 17 11 1 0 +M CHG 2 19 1 21 -1 +M END +> <reactant_uuid> (179) +57c24845-2684-4032-85aa-d42fb2cdd9ec + +> <source_uuid> (179) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (179) +0.10030078291867485 + +> <SourceMolNum> (179) +90 + +> <ConformerNum> (179) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 7 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 2 1 0 + 17 11 1 0 +M CHG 2 19 1 21 -1 +M END +> <reactant_uuid> (180) +57c24845-2684-4032-85aa-d42fb2cdd9ec + +> <source_uuid> (180) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (180) +0.10030078291867485 + +> <SourceMolNum> (180) +90 + +> <ConformerNum> (180) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 6 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (181) +2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 + +> <source_uuid> (181) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (181) +0.09852816970202469 + +> <SourceMolNum> (181) +91 + +> <ConformerNum> (181) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 6 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (182) +2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 + +> <source_uuid> (182) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (182) +0.09852816970202469 + +> <SourceMolNum> (182) +91 + +> <ConformerNum> (182) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 6 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (183) +3b7018fc-2ce3-4c44-9a60-c7924fd56af0 + +> <source_uuid> (183) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (183) +0.10055473735156038 + +> <SourceMolNum> (183) +92 + +> <ConformerNum> (183) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 12 6 1 0 + 22 16 1 0 +M END +> <reactant_uuid> (184) +3b7018fc-2ce3-4c44-9a60-c7924fd56af0 + +> <source_uuid> (184) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (184) +0.10055473735156038 + +> <SourceMolNum> (184) +92 + +> <ConformerNum> (184) +2 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 22 2 0 + 22 6 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (185) +e4839cff-3b3b-42e6-ada1-ef047c77d849 + +> <source_uuid> (185) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (185) +0.10198671560079779 + +> <SourceMolNum> (185) +93 + +> <ConformerNum> (185) +1 + +$$$$ + + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 22 2 0 + 22 6 1 0 + 21 15 1 0 +M END +> <reactant_uuid> (186) +e4839cff-3b3b-42e6-ada1-ef047c77d849 + +> <source_uuid> (186) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (186) +0.10198671560079779 + +> <SourceMolNum> (186) +93 + +> <ConformerNum> (186) +2 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 10 4 1 0 + 20 11 1 0 + 20 15 2 0 +M END +> <reactant_uuid> (187) +5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 + +> <source_uuid> (187) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (187) +0.10256242584254886 + +> <SourceMolNum> (187) +94 + +> <ConformerNum> (187) +1 + +$$$$ + + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 10 4 1 0 + 20 11 1 0 + 20 15 2 0 +M END +> <reactant_uuid> (188) +5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 + +> <source_uuid> (188) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (188) +0.10256242584254886 + +> <SourceMolNum> (188) +94 + +> <ConformerNum> (188) +2 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 7 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 2 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (189) +66753e07-fad8-4032-8585-5e14338a8a2f + +> <source_uuid> (189) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (189) +0.09790486613023586 + +> <SourceMolNum> (189) +95 + +> <ConformerNum> (189) +1 + +$$$$ + + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 7 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 9 2 1 0 + 19 13 1 0 +M END +> <reactant_uuid> (190) +66753e07-fad8-4032-8585-5e14338a8a2f + +> <source_uuid> (190) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (190) +0.09790486613023586 + +> <SourceMolNum> (190) +95 + +> <ConformerNum> (190) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 2 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 3 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (191) +9c62372c-ab58-4fde-9933-8e31693c0c1d + +> <source_uuid> (191) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (191) +0.09789101843516054 + +> <SourceMolNum> (191) +96 + +> <ConformerNum> (191) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 5 16 2 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 3 1 0 + 15 9 1 0 +M END +> <reactant_uuid> (192) +9c62372c-ab58-4fde-9933-8e31693c0c1d + +> <source_uuid> (192) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (192) +0.09789101843516054 + +> <SourceMolNum> (192) +96 + +> <ConformerNum> (192) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (193) +8fbbe910-b631-47d3-9395-61573276905a + +> <source_uuid> (193) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (193) +0.10145832122266188 + +> <SourceMolNum> (193) +97 + +> <ConformerNum> (193) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (194) +8fbbe910-b631-47d3-9395-61573276905a + +> <source_uuid> (194) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (194) +0.10145832122266188 + +> <SourceMolNum> (194) +97 + +> <ConformerNum> (194) +2 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 21 1 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (195) +1f6cc9ef-471e-44ca-bc5e-c4708ed411dd + +> <source_uuid> (195) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (195) +0.09848466285237444 + +> <SourceMolNum> (195) +98 + +> <ConformerNum> (195) +1 + +$$$$ + + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 19 2 0 + 19 20 1 0 + 20 21 1 0 + 19 3 1 0 + 18 12 1 0 +M END +> <reactant_uuid> (196) +1f6cc9ef-471e-44ca-bc5e-c4708ed411dd + +> <source_uuid> (196) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (196) +0.09848466285237444 + +> <SourceMolNum> (196) +98 + +> <ConformerNum> (196) +2 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 2 0 + 19 20 1 0 + 20 21 2 0 + 10 4 1 0 + 21 11 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (197) +ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d + +> <source_uuid> (197) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (197) +0.0991211499751241 + +> <SourceMolNum> (197) +99 + +> <ConformerNum> (197) +1 + +$$$$ + + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 2 0 + 19 20 1 0 + 20 21 2 0 + 10 4 1 0 + 21 11 1 0 + 20 14 1 0 +M END +> <reactant_uuid> (198) +ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d + +> <source_uuid> (198) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (198) +0.0991211499751241 + +> <SourceMolNum> (198) +99 + +> <ConformerNum> (198) +2 + +$$$$ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 10 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (199) +9750a3fa-97eb-444a-bc34-8ea1560759f4 + +> <source_uuid> (199) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (199) +0.10259243646429834 + +> <SourceMolNum> (199) +100 + +> <ConformerNum> (199) +1 + +$$$$ + + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 10 4 1 0 + 17 11 1 0 +M END +> <reactant_uuid> (200) +9750a3fa-97eb-444a-bc34-8ea1560759f4 + +> <source_uuid> (200) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (200) +0.10259243646429834 + +> <SourceMolNum> (200) +100 + +> <ConformerNum> (200) +2 + +$$$$ + +gzip: outp.sdf.gz: unexpected end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/dhfr_3d.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,83921 @@ +1-pyrimethamine + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 + -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 + -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 + -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 + -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 + -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 + 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 + 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 + 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 + 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 + 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 + 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 + -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 + -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 + 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 + 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 + 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 + 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 + 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 + 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 + 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 + -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 + -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 + -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 + -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 + 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 + -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 + -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 + 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 + 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END +> <Name> +1-pyrimethamine + +> <Family> +A + +> <PC_uM> +3.7 + +> <TG_uM> +0.39 + +> <RL_uM> +2.3 + +> <set> +1 + +$$$$ +1-3062 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8168 0.2065 0.4735 N 0 0 0 0 0 0 + -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0 + -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0 + -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0 + -0.4317 0.1989 0.1374 C 0 0 0 0 0 0 + -1.6324 0.8424 0.4390 C 0 0 0 0 0 0 + 0.8521 0.9130 0.0752 C 0 0 0 0 0 0 + 1.6858 0.9917 1.2029 C 0 0 0 0 0 0 + 2.9119 1.6650 1.1430 C 0 0 0 0 0 0 + 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0 + 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0 + 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0 + -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0 + -1.6980 2.2076 0.6534 N 0 0 0 0 0 0 + 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0 + 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0 + 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0 + 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0 + 1.3763 0.5224 2.1357 H 0 0 0 0 0 0 + 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0 + 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0 + -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0 + -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0 + -0.9218 2.6660 1.1184 H 0 0 0 0 0 0 + -2.6181 2.5747 0.8742 H 0 0 0 0 0 0 + 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0 + -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0 + -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0 + 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0 + 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END +> <Name> +1-3062 + +> <Family> +A + +> <PC_uM> +1.08 + +> <TG_uM> +0.094 + +> <RL_uM> +0.19 + +> <set> +0 + +$$$$ +1-7364 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 + -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 + -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 + -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 + -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 + -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 + 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 + 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 + 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 + 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 + 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 + 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 + -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 + -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 + 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 + 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 + 4.0227 0.8619 2.4406 Cl 0 0 0 0 0 0 + 1.4941 -0.2567 1.9774 H 0 0 0 0 0 0 + 2.6846 2.4775 -1.9943 H 0 0 0 0 0 0 + 0.5366 1.2869 -1.9351 H 0 0 0 0 0 0 + -4.0319 -3.2493 -0.1933 H 0 0 0 0 0 0 + -4.8246 -1.8151 0.4297 H 0 0 0 0 0 0 + -0.8692 2.0105 1.3833 H 0 0 0 0 0 0 + -2.5755 1.9387 1.2133 H 0 0 0 0 0 0 + 1.3884 -2.5051 -0.0727 H 0 0 0 0 0 0 + 1.0654 -1.9276 -1.7346 H 0 0 0 0 0 0 + 0.3231 -3.4194 -1.1462 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 19 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 16 25 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 +M END +> <Name> +1-7364 + +> <Family> +A + +> <PC_uM> +1.68 + +> <TG_uM> +3.7 + +> <RL_uM> +0.32 + +> <set> +1 + +$$$$ +1-115194 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 34 35 0 0 0 0 0 0 0 0999 V2000 + -2.8219 1.2481 0.3730 N 0 0 0 0 0 0 + -2.8031 -0.0796 0.2653 C 0 0 0 0 0 0 + -1.6963 -0.8044 0.1166 N 0 0 0 0 0 0 + -0.5088 -0.1451 0.0663 C 0 0 0 0 0 0 + -0.4221 1.2434 0.1730 C 0 0 0 0 0 0 + -1.6433 1.8950 0.3426 C 0 0 0 0 0 0 + 0.8570 1.9657 0.1122 C 0 0 0 0 0 0 + 1.6036 2.2045 1.2779 C 0 0 0 0 0 0 + 2.8253 2.8861 1.2204 C 0 0 0 0 0 0 + 3.3156 3.3387 -0.0086 C 0 0 0 0 0 0 + 2.5810 3.1082 -1.1734 C 0 0 0 0 0 0 + 1.3612 2.4280 -1.1128 C 0 0 0 0 0 0 + -3.9914 -0.7400 0.3078 N 0 0 0 0 0 0 + -1.7332 3.2733 0.4165 N 0 0 0 0 0 0 + 4.8159 4.1852 -0.1528 Cl 0 0 0 0 0 0 + 3.6803 3.1336 2.7035 Cl 0 0 0 0 0 0 + 0.7490 -0.9816 -0.1165 C 0 0 0 0 0 0 + 0.4478 -2.3854 -0.2155 O 0 0 0 0 0 0 + 1.2558 -4.6175 -0.4815 C 0 0 0 0 0 0 + 1.6414 -3.1554 -0.3803 C 0 0 0 0 0 0 + 1.2285 1.8568 2.2397 H 0 0 0 0 0 0 + 2.9483 3.4559 -2.1367 H 0 0 0 0 0 0 + 0.8035 2.2640 -2.0348 H 0 0 0 0 0 0 + -4.0063 -1.7457 0.2265 H 0 0 0 0 0 0 + -4.8493 -0.2203 0.4179 H 0 0 0 0 0 0 + -0.9896 3.7879 0.8758 H 0 0 0 0 0 0 + -2.6677 3.6472 0.5473 H 0 0 0 0 0 0 + 1.4085 -0.8287 0.7453 H 0 0 0 0 0 0 + 1.2553 -0.6711 -1.0375 H 0 0 0 0 0 0 + 2.1412 -5.2470 -0.6067 H 0 0 0 0 0 0 + 0.5830 -4.7808 -1.3299 H 0 0 0 0 0 0 + 0.7183 -4.9377 0.4172 H 0 0 0 0 0 0 + 2.3012 -3.0026 0.4807 H 0 0 0 0 0 0 + 2.1600 -2.8425 -1.2932 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 17 18 1 0 0 0 + 17 28 1 0 0 0 + 17 29 1 0 0 0 + 18 20 1 0 0 0 + 19 20 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +1-115194 + +> <Family> +A + +> <PC_uM> +12.7 + +> <TG_uM> +0.08 + +> <RL_uM> +0.093 + +> <set> +1 + +$$$$ +1-118203 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -3.0859 1.5420 1.8148 N 0 0 0 0 0 0 + -3.0422 0.2476 1.5018 C 0 0 0 0 0 0 + -1.9487 -0.3865 1.0827 N 0 0 0 0 0 0 + -0.8032 0.3352 0.9690 C 0 0 0 0 0 0 + -0.7461 1.6973 1.2682 C 0 0 0 0 0 0 + -1.9470 2.2501 1.7112 C 0 0 0 0 0 0 + 0.4884 2.4840 1.1352 C 0 0 0 0 0 0 + 1.2990 2.7369 2.2541 C 0 0 0 0 0 0 + 2.4831 3.4690 2.1284 C 0 0 0 0 0 0 + 2.8682 3.9532 0.8809 C 0 0 0 0 0 0 + 2.0795 3.7123 -0.2409 C 0 0 0 0 0 0 + 0.8935 2.9830 -0.1135 C 0 0 0 0 0 0 + -4.1871 -0.4766 1.6170 N 0 0 0 0 0 0 + -2.0684 3.5974 2.0022 N 0 0 0 0 0 0 + 4.3289 4.8498 0.7247 Cl 0 0 0 0 0 0 + 0.4437 -0.3947 0.4888 C 0 0 0 0 0 0 + 0.1967 -1.8011 0.3372 O 0 0 0 0 0 0 + 1.2523 -2.5723 -0.0677 C 0 0 0 0 0 0 + 0.9736 -3.9402 -0.1572 C 0 0 0 0 0 0 + 1.9590 -4.8480 -0.5574 C 0 0 0 0 0 0 + 3.2378 -4.3786 -0.8726 C 0 0 0 0 0 0 + 3.5274 -3.0106 -0.7901 C 0 0 0 0 0 0 + 2.5324 -2.1107 -0.3857 C 0 0 0 0 0 0 + 4.2800 -5.3236 -1.2916 N 0 3 0 0 0 0 + 4.0374 -6.5432 -1.2121 O 0 0 0 0 0 0 + 5.3610 -4.8662 -1.7082 O 0 5 0 0 0 0 + 1.0137 2.3616 3.2369 H 0 0 0 0 0 0 + 3.0958 3.6516 3.0082 H 0 0 0 0 0 0 + 2.3776 4.0832 -1.2187 H 0 0 0 0 0 0 + 0.2867 2.8057 -1.0009 H 0 0 0 0 0 0 + -4.1795 -1.4600 1.3886 H 0 0 0 0 0 0 + -5.0308 -0.0333 1.9497 H 0 0 0 0 0 0 + -2.9816 3.9014 2.3242 H 0 0 0 0 0 0 + -1.2771 4.0797 2.4150 H 0 0 0 0 0 0 + 1.2357 -0.2524 1.2337 H 0 0 0 0 0 0 + 0.7336 0.0249 -0.4811 H 0 0 0 0 0 0 + -0.0225 -4.3080 0.0862 H 0 0 0 0 0 0 + 1.7099 -5.9049 -0.6182 H 0 0 0 0 0 0 + 4.5164 -2.6262 -1.0326 H 0 0 0 0 0 0 + 2.7987 -1.0581 -0.3340 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 28 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 37 1 0 0 0 + 20 21 2 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 39 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 26 1 0 0 0 +M CHG 2 24 1 26 -1 +M END +> <Name> +1-118203 + +> <Family> +A + +> <PC_uM> +85.1 + +> <TG_uM> +1.37 + +> <RL_uM> +42.5 + +> <set> +2 + +$$$$ +1-125357 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -2.7222 2.5877 0.3440 N 0 0 0 0 0 0 + -2.6442 1.2986 0.6661 C 0 0 0 0 0 0 + -1.5101 0.6062 0.7179 N 0 0 0 0 0 0 + -0.3602 1.2576 0.4211 C 0 0 0 0 0 0 + -0.3262 2.6083 0.0766 C 0 0 0 0 0 0 + -1.5759 3.2294 0.0552 C 0 0 0 0 0 0 + 0.9125 3.3402 -0.2324 C 0 0 0 0 0 0 + 1.7040 3.8776 0.7970 C 0 0 0 0 0 0 + 2.8850 4.5714 0.5066 C 0 0 0 0 0 0 + 3.2881 4.7380 -0.8221 C 0 0 0 0 0 0 + 2.5084 4.2100 -1.8531 C 0 0 0 0 0 0 + 1.3304 3.5163 -1.5604 C 0 0 0 0 0 0 + -3.7999 0.6447 0.9634 N 0 0 0 0 0 0 + -1.7143 4.5818 -0.2629 N 0 0 0 0 0 0 + 4.7337 5.5825 -1.2532 Cl 0 0 0 0 0 0 + 3.8010 5.1957 1.8345 Cl 0 0 0 0 0 0 + 0.8599 0.4203 0.4772 C 0 0 0 0 0 0 + 0.8921 -0.8592 0.8916 C 0 0 0 0 0 0 + 2.1400 -1.6974 0.9329 C 0 0 0 0 0 0 + 2.0282 -2.9337 0.0697 C 0 0 0 0 0 0 + 2.2494 -2.8573 -1.3133 C 0 0 0 0 0 0 + 2.1281 -3.9948 -2.1135 C 0 0 0 0 0 0 + 1.7815 -5.2176 -1.5411 C 0 0 0 0 0 0 + 1.5533 -5.3045 -0.1690 C 0 0 0 0 0 0 + 1.6732 -4.1681 0.6332 C 0 0 0 0 0 0 + 1.3968 3.7526 1.8346 H 0 0 0 0 0 0 + 2.8090 4.3323 -2.8917 H 0 0 0 0 0 0 + 0.7402 3.1123 -2.3826 H 0 0 0 0 0 0 + -3.7705 -0.3325 1.2130 H 0 0 0 0 0 0 + -4.6781 1.1403 0.9328 H 0 0 0 0 0 0 + -1.3963 4.8113 -1.2035 H 0 0 0 0 0 0 + -1.2433 5.2019 0.3945 H 0 0 0 0 0 0 + 1.7863 0.8853 0.1499 H 0 0 0 0 0 0 + -0.0183 -1.3510 1.2316 H 0 0 0 0 0 0 + 2.3338 -1.9887 1.9728 H 0 0 0 0 0 0 + 3.0195 -1.1218 0.6165 H 0 0 0 0 0 0 + 2.5148 -1.9068 -1.7748 H 0 0 0 0 0 0 + 2.3011 -3.9260 -3.1861 H 0 0 0 0 0 0 + 1.6847 -6.1034 -2.1664 H 0 0 0 0 0 0 + 1.2781 -6.2585 0.2772 H 0 0 0 0 0 0 + 1.4851 -4.2515 1.7032 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 19 1 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 23 39 1 0 0 0 + 24 25 2 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 +M END +> <Name> +1-125357 + +> <Family> +A + +> <PC_uM> +0.5 + +> <TG_uM> +0.056 + +> <RL_uM> +0.088 + +> <set> +1 + +$$$$ +1-125358 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -3.4666 1.2652 0.4012 N 0 0 0 0 0 0 + -3.5649 -0.0619 0.3380 C 0 0 0 0 0 0 + -2.5424 -0.8797 0.0949 N 0 0 0 0 0 0 + -1.3195 -0.3184 -0.0943 C 0 0 0 0 0 0 + -1.1092 1.0606 -0.0482 C 0 0 0 0 0 0 + -2.2561 1.8150 0.1947 C 0 0 0 0 0 0 + 0.2160 1.6713 -0.2356 C 0 0 0 0 0 0 + 0.7437 1.8696 -1.5221 C 0 0 0 0 0 0 + 2.0186 2.4215 -1.6973 C 0 0 0 0 0 0 + 2.7806 2.7894 -0.5838 C 0 0 0 0 0 0 + 2.2618 2.6084 0.6992 C 0 0 0 0 0 0 + 0.9896 2.0556 0.8707 C 0 0 0 0 0 0 + -4.7886 -0.6218 0.5340 N 0 0 0 0 0 0 + -2.2154 3.1927 0.3109 N 0 0 0 0 0 0 + 4.3628 3.4705 -0.7277 Cl 0 0 0 0 0 0 + -0.1821 -1.2891 -0.3443 C 0 0 0 0 0 0 + 0.6900 -1.2890 0.7923 O 0 0 0 0 0 0 + 1.9317 -1.8295 0.6036 C 0 0 0 0 0 0 + 2.8823 -1.4740 1.5643 C 0 0 0 0 0 0 + 4.1883 -1.9600 1.4833 C 0 0 0 0 0 0 + 4.5478 -2.8137 0.4433 C 0 0 0 0 0 0 + 3.6000 -3.1830 -0.5100 C 0 0 0 0 0 0 + 2.2919 -2.6955 -0.4296 C 0 0 0 0 0 0 + 2.5953 2.6171 -3.3163 Cl 0 0 0 0 0 0 + 0.1582 1.5860 -2.3956 H 0 0 0 0 0 0 + 2.8412 2.8908 1.5756 H 0 0 0 0 0 0 + 0.6074 1.9170 1.8820 H 0 0 0 0 0 0 + -4.8925 -1.6247 0.4925 H 0 0 0 0 0 0 + -5.5848 -0.0307 0.7211 H 0 0 0 0 0 0 + -1.5621 3.7118 -0.2659 H 0 0 0 0 0 0 + -3.1068 3.6476 0.4791 H 0 0 0 0 0 0 + 0.3391 -0.9994 -1.2648 H 0 0 0 0 0 0 + -0.5914 -2.2982 -0.4768 H 0 0 0 0 0 0 + 2.6100 -0.8059 2.3796 H 0 0 0 0 0 0 + 4.9237 -1.6720 2.2322 H 0 0 0 0 0 0 + 5.5651 -3.1955 0.3773 H 0 0 0 0 0 0 + 3.8783 -3.8571 -1.3186 H 0 0 0 0 0 0 + 1.5798 -3.0211 -1.1831 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 24 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 34 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 2 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +1-125358 + +> <Family> +A + +> <PC_uM> +13.5 + +> <TG_uM> +0.11 + +> <RL_uM> +1.28 + +> <set> +1 + +$$$$ +1-125359 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -4.0047 1.3055 0.7921 N 0 0 0 0 0 0 + -4.0763 -0.0218 0.8803 C 0 0 0 0 0 0 + -3.0995 -0.8516 0.5194 N 0 0 0 0 0 0 + -1.9539 -0.3030 0.0364 C 0 0 0 0 0 0 + -1.7763 1.0755 -0.0949 C 0 0 0 0 0 0 + -2.8744 1.8411 0.2961 C 0 0 0 0 0 0 + -0.5300 1.6761 -0.5976 C 0 0 0 0 0 0 + -0.2277 1.6761 -1.9694 C 0 0 0 0 0 0 + 0.9785 2.2105 -2.4393 C 0 0 0 0 0 0 + 1.8964 2.7625 -1.5406 C 0 0 0 0 0 0 + 1.5992 2.7861 -0.1775 C 0 0 0 0 0 0 + 0.3947 2.2506 0.2879 C 0 0 0 0 0 0 + -5.2210 -0.5688 1.3700 N 0 0 0 0 0 0 + -2.8525 3.2237 0.2644 N 0 0 0 0 0 0 + 3.4075 3.4287 -2.0507 Cl 0 0 0 0 0 0 + -0.8631 -1.2875 -0.3370 C 0 0 0 0 0 0 + 1.2753 2.1508 -4.1424 Cl 0 0 0 0 0 0 + 1.4241 -1.6816 0.2335 C 0 0 0 0 0 0 + 1.5963 -2.6069 -0.8017 C 0 0 0 0 0 0 + 2.8736 -3.0396 -1.1514 C 0 0 0 0 0 0 + 3.9873 -2.5610 -0.4650 C 0 0 0 0 0 0 + 3.8412 -1.6509 0.5911 C 0 0 0 0 0 0 + 2.5471 -1.2063 0.9595 C 0 0 0 0 0 0 + 4.9675 -1.1796 1.2863 C 0 0 0 0 0 0 + 4.8330 -0.2786 2.3422 C 0 0 0 0 0 0 + 3.5702 0.1606 2.7195 C 0 0 0 0 0 0 + 2.4416 -0.2994 2.0379 C 0 0 0 0 0 0 + 0.1953 -1.2040 0.6248 O 0 0 0 0 0 0 + -0.9353 1.2484 -2.6783 H 0 0 0 0 0 0 + 2.3012 3.2131 0.5354 H 0 0 0 0 0 0 + 0.1873 2.2746 1.3576 H 0 0 0 0 0 0 + -5.3027 -1.5714 1.4486 H 0 0 0 0 0 0 + -5.9804 0.0319 1.6542 H 0 0 0 0 0 0 + -2.3420 3.6862 -0.4801 H 0 0 0 0 0 0 + -3.7063 3.6849 0.5611 H 0 0 0 0 0 0 + -0.5206 -1.0713 -1.3558 H 0 0 0 0 0 0 + -1.2736 -2.3045 -0.3187 H 0 0 0 0 0 0 + 0.7547 -3.0205 -1.3511 H 0 0 0 0 0 0 + 3.0022 -3.7566 -1.9606 H 0 0 0 0 0 0 + 4.9757 -2.9138 -0.7590 H 0 0 0 0 0 0 + 5.9670 -1.5142 1.0089 H 0 0 0 0 0 0 + 5.7157 0.0772 2.8703 H 0 0 0 0 0 0 + 3.4592 0.8618 3.5444 H 0 0 0 0 0 0 + 1.4645 0.0607 2.3582 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 28 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 18 28 1 0 0 0 + 19 20 1 0 0 0 + 19 38 1 0 0 0 + 20 21 2 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 40 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 27 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 25 42 1 0 0 0 + 26 27 2 0 0 0 + 26 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +1-125359 + +> <Family> +A + +> <PC_uM> +3.9 + +> <TG_uM> +0.054 + +> <RL_uM> +0.113 + +> <set> +0 + +$$$$ +1-125850 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -4.3312 1.7534 -0.1287 N 0 0 0 0 0 0 + -4.2220 0.4273 -0.0762 C 0 0 0 0 0 0 + -3.0704 -0.2264 0.0481 N 0 0 0 0 0 0 + -1.9371 0.5103 0.1331 C 0 0 0 0 0 0 + -1.9367 1.9045 0.0835 C 0 0 0 0 0 0 + -3.1994 2.4766 -0.0668 C 0 0 0 0 0 0 + -0.7140 2.7192 0.1699 C 0 0 0 0 0 0 + 0.0972 2.9205 -0.9598 C 0 0 0 0 0 0 + 1.2686 3.6824 -0.8752 C 0 0 0 0 0 0 + 1.6419 4.2564 0.3442 C 0 0 0 0 0 0 + 0.8412 4.0668 1.4723 C 0 0 0 0 0 0 + -0.3274 3.3048 1.3852 C 0 0 0 0 0 0 + -5.3636 -0.3090 -0.1513 N 0 0 0 0 0 0 + -3.3858 3.8477 -0.0925 N 0 0 0 0 0 0 + 3.0746 5.2076 0.5208 Cl 0 0 0 0 0 0 + -0.6932 -0.2763 0.3002 C 0 0 0 0 0 0 + 2.2112 3.8731 -2.3129 Cl 0 0 0 0 0 0 + 1.8720 -1.9154 -0.0131 C 0 0 0 0 0 0 + 0.6142 -2.3959 0.3809 C 0 0 0 0 0 0 + 0.5249 -3.6903 0.9041 C 0 0 0 0 0 0 + 1.6685 -4.4808 1.0559 C 0 0 0 0 0 0 + 2.9287 -3.9977 0.6765 C 0 0 0 0 0 0 + 3.0328 -2.6975 0.1334 C 0 0 0 0 0 0 + 4.0866 -4.7797 0.8198 C 0 0 0 0 0 0 + 5.3330 -4.2850 0.4321 C 0 0 0 0 0 0 + 5.4372 -3.0044 -0.1028 C 0 0 0 0 0 0 + 4.2949 -2.2156 -0.2523 C 0 0 0 0 0 0 + -0.6229 -1.6165 0.2110 C 0 0 0 0 0 0 + -0.1861 2.4768 -1.9132 H 0 0 0 0 0 0 + 1.1174 4.5083 2.4275 H 0 0 0 0 0 0 + -0.9375 3.1704 2.2784 H 0 0 0 0 0 0 + -5.3119 -1.3158 -0.1074 H 0 0 0 0 0 0 + -6.2547 0.1563 -0.2386 H 0 0 0 0 0 0 + -2.6806 4.4275 -0.5347 H 0 0 0 0 0 0 + -4.3442 4.1595 -0.2116 H 0 0 0 0 0 0 + 0.2045 0.2936 0.5197 H 0 0 0 0 0 0 + 1.9594 -0.9224 -0.4522 H 0 0 0 0 0 0 + -0.4381 -4.1000 1.2075 H 0 0 0 0 0 0 + 1.5631 -5.4818 1.4727 H 0 0 0 0 0 0 + 4.0259 -5.7855 1.2346 H 0 0 0 0 0 0 + 6.2226 -4.9017 0.5477 H 0 0 0 0 0 0 + 6.4089 -2.6173 -0.4051 H 0 0 0 0 0 0 + 4.3988 -1.2161 -0.6737 H 0 0 0 0 0 0 + -1.5196 -2.2034 0.0161 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 28 2 0 0 0 + 16 36 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 19 28 1 0 0 0 + 20 21 2 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 21 39 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 27 1 0 0 0 + 24 25 2 0 0 0 + 24 40 1 0 0 0 + 25 26 1 0 0 0 + 25 41 1 0 0 0 + 26 27 2 0 0 0 + 26 42 1 0 0 0 + 27 43 1 0 0 0 + 28 44 1 0 0 0 +M END +> <Name> +1-125850 + +> <Family> +A + +> <PC_uM> +12.8 + +> <TG_uM> +0.86 + +> <RL_uM> +2.06 + +> <set> +2 + +$$$$ +1-211797 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 28 29 0 0 0 0 0 0 0 0999 V2000 + -2.7833 -0.3549 0.9982 N 0 0 0 0 0 0 + -2.7624 -1.6436 0.6633 C 0 0 0 0 0 0 + -1.6580 -2.3182 0.3452 N 0 0 0 0 0 0 + -0.4768 -1.6447 0.3620 C 0 0 0 0 0 0 + -0.3924 -0.2936 0.7001 C 0 0 0 0 0 0 + -1.6102 0.3028 1.0304 C 0 0 0 0 0 0 + 0.8766 0.4483 0.7186 C 0 0 0 0 0 0 + 1.6965 0.4385 1.8596 C 0 0 0 0 0 0 + 2.9055 1.1405 1.8778 C 0 0 0 0 0 0 + 3.3047 1.8619 0.7555 C 0 0 0 0 0 0 + 2.5044 1.8881 -0.3838 C 0 0 0 0 0 0 + 1.2954 1.1859 -0.4008 C 0 0 0 0 0 0 + -3.9428 -2.3180 0.6400 N 0 0 0 0 0 0 + -1.7055 1.6461 1.3463 N 0 0 0 0 0 0 + 4.7928 2.7263 0.7773 Cl 0 0 0 0 0 0 + 0.7374 -2.4563 -0.0343 C 0 0 0 0 0 0 + 1.1010 -2.2638 -1.4469 C 0 0 0 0 0 0 + 1.3971 -2.1221 -2.5645 N 0 0 0 0 0 0 + 1.3981 -0.1180 2.7477 H 0 0 0 0 0 0 + 3.5250 1.1181 2.7714 H 0 0 0 0 0 0 + 2.8092 2.4518 -1.2624 H 0 0 0 0 0 0 + 0.6787 1.2211 -1.2986 H 0 0 0 0 0 0 + -3.9556 -3.2954 0.3893 H 0 0 0 0 0 0 + -4.7984 -1.8371 0.8748 H 0 0 0 0 0 0 + -0.9414 2.0828 1.8514 H 0 0 0 0 0 0 + -2.6343 1.9800 1.5821 H 0 0 0 0 0 0 + 0.5181 -3.5185 0.1336 H 0 0 0 0 0 0 + 1.5851 -2.2271 0.6199 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 20 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 13 23 1 0 0 0 + 13 24 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 18 3 0 0 0 +M END +> <Name> +1-211797 + +> <Family> +A + +> <PC_uM> +490 + +> <TG_uM> +>100 + +> <RL_uM> +188 + +> <set> +1 + +$$$$ +1-211804 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 + -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 + -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 + -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 + -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 + -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 + 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 + 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 + 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 + 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 + 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 + 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 + -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 + -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 + 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 + 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 + 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 + 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 + 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 + 1.4196 -0.0561 2.0745 H 0 0 0 0 0 0 + 3.5549 1.1635 2.0418 H 0 0 0 0 0 0 + 2.7237 2.5405 -1.9551 H 0 0 0 0 0 0 + 0.5844 1.3257 -1.9363 H 0 0 0 0 0 0 + -4.0559 -3.1467 -0.1708 H 0 0 0 0 0 0 + -4.8561 -1.6907 0.3859 H 0 0 0 0 0 0 + -0.9134 2.1532 1.3139 H 0 0 0 0 0 0 + -2.6155 2.0754 1.1050 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 20 1 0 0 0 + 9 10 2 0 0 0 + 9 21 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 16 17 1 0 0 0 + 16 18 1 0 0 0 + 16 19 1 0 0 0 +M END +> <Name> +1-211804 + +> <Family> +A + +> <PC_uM> +>42 + +> <TG_uM> +>42 + +> <RL_uM> +>42 + +> <set> +2 + +$$$$ +1-212329 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -3.1980 1.4047 1.7629 N 0 0 0 0 0 0 + -3.0628 0.1100 1.4767 C 0 0 0 0 0 0 + -1.9199 -0.4608 1.1030 N 0 0 0 0 0 0 + -0.8197 0.3383 1.0036 C 0 0 0 0 0 0 + -0.8568 1.7037 1.2830 C 0 0 0 0 0 0 + -2.1036 2.1832 1.6809 C 0 0 0 0 0 0 + 0.3262 2.5678 1.1695 C 0 0 0 0 0 0 + 1.1944 2.7425 2.2598 C 0 0 0 0 0 0 + 2.3266 3.5551 2.1488 C 0 0 0 0 0 0 + 2.6002 4.2015 0.9460 C 0 0 0 0 0 0 + 1.7508 4.0426 -0.1461 C 0 0 0 0 0 0 + 0.6186 3.2300 -0.0340 C 0 0 0 0 0 0 + -4.1645 -0.6821 1.5699 N 0 0 0 0 0 0 + -2.3207 3.5227 1.9492 N 0 0 0 0 0 0 + 3.9941 5.2016 0.8086 Cl 0 0 0 0 0 0 + 0.4806 -0.3275 0.5618 C 0 0 0 0 0 0 + 0.2886 -1.7552 0.3211 N 0 0 0 0 0 0 + 1.2655 -2.6317 -0.0882 C 0 0 0 0 0 0 + 0.9303 -3.9804 -0.2791 C 0 0 0 0 0 0 + 1.8800 -4.9224 -0.6952 C 0 0 0 0 0 0 + 3.1958 -4.5149 -0.9277 C 0 0 0 0 0 0 + 3.5562 -3.1768 -0.7449 C 0 0 0 0 0 0 + 2.5914 -2.2487 -0.3279 C 0 0 0 0 0 0 + 4.2003 -5.4923 -1.3641 N 0 3 0 0 0 0 + 3.8450 -6.6763 -1.5203 O 0 0 0 0 0 0 + 5.3653 -5.0962 -1.5599 O 0 5 0 0 0 0 + 0.9947 2.2449 3.2086 H 0 0 0 0 0 0 + 2.9857 3.6763 3.0054 H 0 0 0 0 0 0 + 1.9582 4.5461 -1.0875 H 0 0 0 0 0 0 + -0.0376 3.1188 -0.8968 H 0 0 0 0 0 0 + -4.0915 -1.6657 1.3573 H 0 0 0 0 0 0 + -5.0471 -0.2806 1.8489 H 0 0 0 0 0 0 + -3.2610 3.7682 2.2415 H 0 0 0 0 0 0 + -1.5743 4.0610 2.3764 H 0 0 0 0 0 0 + 1.2302 -0.1926 1.3495 H 0 0 0 0 0 0 + 0.8242 0.1509 -0.3623 H 0 0 0 0 0 0 + -0.6645 -2.0856 0.4818 H 0 0 0 0 0 0 + -0.0912 -4.3166 -0.1026 H 0 0 0 0 0 0 + 1.5721 -5.9567 -0.8294 H 0 0 0 0 0 0 + 4.5737 -2.8343 -0.9191 H 0 0 0 0 0 0 + 2.9069 -1.2155 -0.1957 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 28 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 38 1 0 0 0 + 20 21 2 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 2 0 0 0 + 24 26 1 0 0 0 +M CHG 2 24 1 26 -1 +M END +> <Name> +1-212329 + +> <Family> +A + +> <PC_uM> +17.000000 + +> <TG_uM> +1.490000 + +> <RL_uM> +1.060000 + +> <set> +1 + +$$$$ +1-302325 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 33 0 0 0 0 0 0 0 0999 V2000 + -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 + -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 + -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 + -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 + -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 + -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 + 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 + 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 + 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 + 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 + 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 + 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 + -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 + -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 + 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 + 3.6984 1.3936 1.7679 N 0 3 0 0 0 0 + 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 + 3.4952 2.1556 2.7299 O 0 5 0 0 0 0 + -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 + 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 + 1.2929 0.3079 1.8711 H 0 0 0 0 0 0 + 2.2900 2.4957 -2.4871 H 0 0 0 0 0 0 + 0.1192 1.4040 -2.1381 H 0 0 0 0 0 0 + -4.5135 -2.6410 0.3802 H 0 0 0 0 0 0 + -5.1767 -1.1277 0.9672 H 0 0 0 0 0 0 + -0.9714 2.5334 1.2788 H 0 0 0 0 0 0 + -2.6868 2.5411 1.2666 H 0 0 0 0 0 0 + 0.5912 -4.0974 -1.4347 H 0 0 0 0 0 0 + -1.0731 -3.6010 -1.7797 H 0 0 0 0 0 0 + -0.6023 -4.0459 -0.1276 H 0 0 0 0 0 0 + 0.9592 -2.1016 -0.0496 H 0 0 0 0 0 0 + 0.4865 -1.6560 -1.7009 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 20 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 19 20 1 0 0 0 + 19 28 1 0 0 0 + 19 29 1 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 + 20 32 1 0 0 0 +M CHG 2 16 1 18 -1 +M END +> <Name> +1-302325 + +> <Family> +A + +> <PC_uM> +0.850000 + +> <TG_uM> +0.013000 + +> <RL_uM> +0.015000 + +> <set> +1 + +$$$$ +1-319947 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 33 0 0 0 0 0 0 0 0999 V2000 + -3.5373 -0.3767 1.1921 N 0 0 0 0 0 0 + -3.5010 -1.6681 0.8705 C 0 0 0 0 0 0 + -2.4098 -2.3217 0.4733 N 0 0 0 0 0 0 + -1.2557 -1.6196 0.3890 C 0 0 0 0 0 0 + -1.1799 -0.2635 0.7018 C 0 0 0 0 0 0 + -2.3846 0.3054 1.1181 C 0 0 0 0 0 0 + 0.0597 0.5195 0.6047 C 0 0 0 0 0 0 + 1.0179 0.4793 1.6323 C 0 0 0 0 0 0 + 2.2073 1.2196 1.5556 C 0 0 0 0 0 0 + 2.4179 2.0417 0.4352 C 0 0 0 0 0 0 + 1.4732 2.0980 -0.5912 C 0 0 0 0 0 0 + 0.3031 1.3408 -0.5058 C 0 0 0 0 0 0 + -4.6634 -2.3752 0.9494 N 0 0 0 0 0 0 + -2.4910 1.6523 1.4280 N 0 0 0 0 0 0 + 3.8387 3.0138 0.2872 Cl 0 0 0 0 0 0 + 0.0292 -2.3698 -1.6326 C 0 0 0 0 0 0 + -0.0741 -2.4125 -0.1155 C 0 0 0 0 0 0 + 3.1114 1.1404 2.6320 N 0 0 0 0 0 0 + 4.0831 0.3998 2.3803 N 0 3 0 0 0 0 + 4.9672 -0.2855 2.1583 N 0 5 0 0 0 0 + 0.8391 -0.1375 2.5125 H 0 0 0 0 0 0 + 1.6371 2.7348 -1.4574 H 0 0 0 0 0 0 + -0.4295 1.4025 -1.3103 H 0 0 0 0 0 0 + -4.6413 -3.3466 0.6956 H 0 0 0 0 0 0 + -5.4941 -1.8880 1.2336 H 0 0 0 0 0 0 + -1.7166 2.1048 1.8908 H 0 0 0 0 0 0 + -3.4270 1.9236 1.7022 H 0 0 0 0 0 0 + 0.8763 -2.9751 -1.9706 H 0 0 0 0 0 0 + 0.1768 -1.3488 -1.9977 H 0 0 0 0 0 0 + -0.8781 -2.7649 -2.1023 H 0 0 0 0 0 0 + -0.1909 -3.4564 0.2023 H 0 0 0 0 0 0 + 0.8605 -2.0696 0.3392 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 19 20 2 0 0 0 +M CHG 2 19 1 20 -1 +M END +> <Name> +1-319947 + +> <Family> +A + +> <PC_uM> +1.330000 + +> <TG_uM> +0.690000 + +> <RL_uM> +0.330000 + +> <set> +2 + +$$$$ +1-319949 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.1839 -1.5055 -1.1301 N 0 0 0 0 0 0 + -4.2213 -2.7456 -0.6454 C 0 0 0 0 0 0 + -3.1696 -3.3833 -0.1335 N 0 0 0 0 0 0 + -1.9843 -2.7228 -0.1020 C 0 0 0 0 0 0 + -1.8372 -1.4223 -0.5827 C 0 0 0 0 0 0 + -3.0021 -0.8629 -1.1109 C 0 0 0 0 0 0 + -0.5619 -0.6922 -0.5461 C 0 0 0 0 0 0 + 0.3906 -0.8518 -1.5587 C 0 0 0 0 0 0 + 1.6078 -0.1453 -1.5032 C 0 0 0 0 0 0 + 1.9360 0.7341 -0.4557 C 0 0 0 0 0 0 + 0.9496 0.8890 0.5359 C 0 0 0 0 0 0 + -0.2696 0.1957 0.4959 C 0 0 0 0 0 0 + -5.4099 -3.4062 -0.6718 N 0 0 0 0 0 0 + -3.0391 0.4338 -1.5918 N 0 0 0 0 0 0 + 3.1228 1.4369 -0.2957 N 0 0 0 0 0 0 + -0.7666 -3.2727 2.0295 C 0 0 0 0 0 0 + -0.8467 -3.4943 0.5261 C 0 0 0 0 0 0 + 2.4855 -0.3129 -2.6419 N 0 3 0 0 0 0 + 3.0556 -1.4117 -2.7698 O 0 0 0 0 0 0 + 2.5946 0.6383 -3.4364 O 0 5 0 0 0 0 + 4.4296 0.8107 -0.5209 C 0 0 0 0 0 0 + 5.4652 1.4236 0.4211 C 0 0 0 0 0 0 + 5.4927 2.9455 0.3049 C 0 0 0 0 0 0 + 4.1014 3.5280 0.5396 C 0 0 0 0 0 0 + 3.0671 2.9033 -0.3945 C 0 0 0 0 0 0 + 0.1856 -1.5144 -2.3988 H 0 0 0 0 0 0 + 1.1358 1.5496 1.3831 H 0 0 0 0 0 0 + -0.9893 0.3560 1.2988 H 0 0 0 0 0 0 + -5.4662 -4.3465 -0.3100 H 0 0 0 0 0 0 + -6.2268 -2.9518 -1.0519 H 0 0 0 0 0 0 + -3.9326 0.7410 -1.9621 H 0 0 0 0 0 0 + -2.2204 0.8045 -2.0615 H 0 0 0 0 0 0 + 0.0482 -3.8665 2.4557 H 0 0 0 0 0 0 + -1.6978 -3.5719 2.5227 H 0 0 0 0 0 0 + -0.5825 -2.2222 2.2737 H 0 0 0 0 0 0 + 0.1098 -3.2482 0.0540 H 0 0 0 0 0 0 + -1.0029 -4.5636 0.3345 H 0 0 0 0 0 0 + 4.7435 0.9584 -1.5606 H 0 0 0 0 0 0 + 4.3844 -0.2679 -0.3286 H 0 0 0 0 0 0 + 6.4570 1.0151 0.1977 H 0 0 0 0 0 0 + 5.2271 1.1458 1.4557 H 0 0 0 0 0 0 + 5.8501 3.2332 -0.6912 H 0 0 0 0 0 0 + 6.1972 3.3611 1.0339 H 0 0 0 0 0 0 + 4.1236 4.6138 0.3949 H 0 0 0 0 0 0 + 3.8069 3.3473 1.5811 H 0 0 0 0 0 0 + 2.0776 3.2966 -0.1325 H 0 0 0 0 0 0 + 3.2654 3.2004 -1.4319 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 21 1 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 21 22 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 +M CHG 2 18 1 20 -1 +M END +> <Name> +1-319949 + +> <Family> +A + +> <PC_uM> +5.050000 + +> <TG_uM> +0.430000 + +> <RL_uM> +0.900000 + +> <set> +1 + +$$$$ +1-330463 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 31 32 0 0 0 0 0 0 0 0999 V2000 + -3.0705 0.2108 0.6587 N 0 0 0 0 0 0 + -3.1463 -1.0845 0.3580 C 0 0 0 0 0 0 + -2.1156 -1.8210 -0.0549 N 0 0 0 0 0 0 + -0.9110 -1.2124 -0.1804 C 0 0 0 0 0 0 + -0.7244 0.1394 0.1136 C 0 0 0 0 0 0 + -1.8698 0.8067 0.5503 C 0 0 0 0 0 0 + 0.5753 0.8151 -0.0323 C 0 0 0 0 0 0 + 1.4703 0.9073 1.0485 C 0 0 0 0 0 0 + 2.7025 1.5570 0.8862 C 0 0 0 0 0 0 + 3.0641 2.1166 -0.3334 C 0 0 0 0 0 0 + 2.1830 2.0311 -1.4132 C 0 0 0 0 0 0 + 0.9490 1.3870 -1.2615 C 0 0 0 0 0 0 + -4.3544 -1.6982 0.4771 N 0 0 0 0 0 0 + -1.8663 2.1613 0.8309 N 0 0 0 0 0 0 + 4.5753 2.9170 -0.5515 Cl 0 0 0 0 0 0 + -0.1082 -3.5329 -0.9130 C 0 0 0 0 0 0 + 0.2409 -2.0687 -0.6698 C 0 0 0 0 0 0 + 3.5772 1.6454 1.9589 N 0 3 0 0 0 0 + 4.2616 1.7097 2.8125 N 0 0 0 0 0 0 + 1.2100 0.4765 2.0144 H 0 0 0 0 0 0 + 2.4435 2.4635 -2.3772 H 0 0 0 0 0 0 + 0.2746 1.3364 -2.1167 H 0 0 0 0 0 0 + -4.4394 -2.6788 0.2552 H 0 0 0 0 0 0 + -5.1563 -1.1693 0.7859 H 0 0 0 0 0 0 + -1.0407 2.5747 1.2493 H 0 0 0 0 0 0 + -2.7516 2.5464 1.1446 H 0 0 0 0 0 0 + 0.7761 -4.0779 -1.2586 H 0 0 0 0 0 0 + -0.8862 -3.6350 -1.6771 H 0 0 0 0 0 0 + -0.4638 -4.0143 0.0042 H 0 0 0 0 0 0 + 1.0490 -2.0311 0.0703 H 0 0 0 0 0 0 + 0.6198 -1.6476 -1.6083 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 20 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 13 23 1 0 0 0 + 13 24 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 17 30 1 0 0 0 + 17 31 1 0 0 0 + 18 19 3 0 0 0 +M CHG 1 18 1 +M END +> <Name> +1-330463 + +> <Family> +A + +> <PC_uM> +0.190000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.032000 + +> <set> +1 + +$$$$ +1-330465 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 41 0 0 0 0 0 0 0 0999 V2000 + -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 + -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 + -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 + -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 + -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 + -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 + -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 + 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 + 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 + 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 + 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 + -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 + -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 + -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 + 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 + -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 + -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 + 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 + 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 + 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 + 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 + 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 + 0.5931 -0.8457 1.7277 H 0 0 0 0 0 0 + 1.1245 2.7532 -1.6493 H 0 0 0 0 0 0 + -1.1041 1.8100 -1.2195 H 0 0 0 0 0 0 + -5.7622 -2.5416 0.8223 H 0 0 0 0 0 0 + -6.1001 -1.2047 1.9053 H 0 0 0 0 0 0 + -1.4264 1.8155 2.3478 H 0 0 0 0 0 0 + -3.1031 1.9826 2.6736 H 0 0 0 0 0 0 + -1.0272 -2.2805 -3.1626 H 0 0 0 0 0 0 + -1.3193 -0.6245 -2.6089 H 0 0 0 0 0 0 + -2.6697 -1.7574 -2.7520 H 0 0 0 0 0 0 + -1.6707 -3.1897 -0.9614 H 0 0 0 0 0 0 + -0.3230 -2.0938 -0.7906 H 0 0 0 0 0 0 + 5.9659 -1.5334 3.2007 H 0 0 0 0 0 0 + 4.7866 -0.2148 3.2130 H 0 0 0 0 0 0 + 6.0297 -0.2892 1.9193 H 0 0 0 0 0 0 + 5.4362 -3.5221 2.0073 H 0 0 0 0 0 0 + 5.7828 -2.7023 0.4518 H 0 0 0 0 0 0 + 4.2032 -3.4985 0.7241 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 +M END +> <Name> +1-330465 + +> <Family> +A + +> <PC_uM> +2.800000 + +> <TG_uM> +0.310000 + +> <RL_uM> +18.900000 + +> <set> +0 + +$$$$ +1-372950 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 41 42 0 0 0 0 0 0 0 0999 V2000 + -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 + -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 + -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 + -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 + -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 + -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 + -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 + 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 + 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 + 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 + 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 + -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 + -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 + -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 + 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 + -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 + -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 + 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 + 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 + 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 + 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 + 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 + 0.5922 -1.6897 0.0818 H 0 0 0 0 0 0 + 1.0968 2.9908 -1.4961 H 0 0 0 0 0 0 + -1.1515 2.0286 -1.2447 H 0 0 0 0 0 0 + -5.9206 -2.6438 -0.7641 H 0 0 0 0 0 0 + -6.0729 -1.8888 0.8111 H 0 0 0 0 0 0 + -1.1779 0.5178 1.9968 H 0 0 0 0 0 0 + -2.8062 0.5772 2.5357 H 0 0 0 0 0 0 + -1.5206 -0.8364 -4.7355 H 0 0 0 0 0 0 + -1.6481 0.4297 -3.5049 H 0 0 0 0 0 0 + -3.0831 -0.4910 -3.9745 H 0 0 0 0 0 0 + -2.0482 -2.5824 -3.0738 H 0 0 0 0 0 0 + -0.6156 -1.7074 -2.5963 H 0 0 0 0 0 0 + 3.1325 -0.1112 1.8472 H 0 0 0 0 0 0 + 6.2466 -2.8582 1.2919 H 0 0 0 0 0 0 + 5.4668 -2.2576 -0.1713 H 0 0 0 0 0 0 + 4.6398 -3.4628 0.8443 H 0 0 0 0 0 0 + 6.0882 -1.5696 3.1677 H 0 0 0 0 0 0 + 4.4649 -2.1378 3.6215 H 0 0 0 0 0 0 + 4.7909 -0.4023 3.4206 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 +M END +> <Name> +1-372950 + +> <Family> +A + +> <PC_uM> +10.600000 + +> <TG_uM> +1.600000 + +> <RL_uM> +3.500000 + +> <set> +1 + +$$$$ +1-372955 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 + -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 + -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 + -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 + -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 + -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 + -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 + 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 + 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 + 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 + 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 + -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 + -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 + -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 + 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 + -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 + -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 + 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 + 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 + 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 + 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 + 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 + 0.1989 -1.3790 -2.4114 H 0 0 0 0 0 0 + 2.2879 -0.1548 -2.2648 H 0 0 0 0 0 0 + 1.0354 1.5244 1.5078 H 0 0 0 0 0 0 + -1.0749 0.3229 1.3377 H 0 0 0 0 0 0 + -5.4633 -4.3591 -0.5826 H 0 0 0 0 0 0 + -6.2322 -2.9383 -1.2638 H 0 0 0 0 0 0 + -2.2612 0.9201 -2.0022 H 0 0 0 0 0 0 + -3.9762 0.8291 -1.9469 H 0 0 0 0 0 0 + -0.0008 -3.9476 2.2959 H 0 0 0 0 0 0 + -1.7513 -3.6780 2.3501 H 0 0 0 0 0 0 + -0.6498 -2.3040 2.1875 H 0 0 0 0 0 0 + 0.0893 -3.2071 -0.0700 H 0 0 0 0 0 0 + -1.0099 -4.5486 0.1259 H 0 0 0 0 0 0 + 4.1866 1.4275 -2.0322 H 0 0 0 0 0 0 + 4.2933 -0.0299 -1.0229 H 0 0 0 0 0 0 + 6.3851 1.3011 -0.9386 H 0 0 0 0 0 0 + 5.6381 1.0769 0.6430 H 0 0 0 0 0 0 + 5.4805 3.5900 -1.0917 H 0 0 0 0 0 0 + 6.3783 3.4047 0.4162 H 0 0 0 0 0 0 + 4.1909 4.5647 0.7694 H 0 0 0 0 0 0 + 4.3022 3.0585 1.6809 H 0 0 0 0 0 0 + 2.1156 3.2349 0.6329 H 0 0 0 0 0 0 + 2.8146 3.4821 -0.9646 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 24 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 18 1 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 +M END +> <Name> +1-372955 + +> <Family> +A + +> <PC_uM> +12.000000 + +> <TG_uM> +67.600000 + +> <RL_uM> +0.940000 + +> <set> +2 + +$$$$ +1-382035 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.3933 -0.7509 1.8654 N 0 0 0 0 0 0 + -5.0289 -1.3380 0.8524 C 0 0 0 0 0 0 + -4.5754 -1.3736 -0.4002 N 0 0 0 0 0 0 + -3.3918 -0.7673 -0.6629 C 0 0 0 0 0 0 + -2.6452 -0.1296 0.3290 C 0 0 0 0 0 0 + -3.2087 -0.1701 1.6048 C 0 0 0 0 0 0 + -1.3604 0.5329 0.0556 C 0 0 0 0 0 0 + -0.1606 -0.2103 0.0388 C 0 0 0 0 0 0 + 1.0870 0.3857 -0.2253 C 0 0 0 0 0 0 + 1.0801 1.7693 -0.4753 C 0 0 0 0 0 0 + -0.0912 2.5367 -0.4649 C 0 0 0 0 0 0 + -1.3083 1.9122 -0.1986 C 0 0 0 0 0 0 + -6.2205 -1.9410 1.1105 N 0 0 0 0 0 0 + -2.6151 0.4537 2.6877 N 0 0 0 0 0 0 + -3.8510 -1.4904 -3.0777 C 0 0 0 0 0 0 + -2.9022 -0.8097 -2.0975 C 0 0 0 0 0 0 + 2.2573 -0.3863 -0.2697 N 0 0 0 0 0 0 + 2.5556 -0.9313 -1.6000 C 0 0 0 0 0 0 + 2.5086 -1.2735 0.8814 C 0 0 0 0 0 0 + 3.9924 -1.5018 1.0828 C 0 0 0 0 0 0 + 4.5460 -2.7824 0.9349 C 0 0 0 0 0 0 + 5.9136 -2.9898 1.1262 C 0 0 0 0 0 0 + 6.7415 -1.9220 1.4686 C 0 0 0 0 0 0 + 6.2037 -0.6454 1.6209 C 0 0 0 0 0 0 + 4.8368 -0.4357 1.4299 C 0 0 0 0 0 0 + 2.3234 2.4668 -0.7226 N 0 3 0 0 0 0 + 2.6256 2.6998 -1.9075 O 0 0 0 0 0 0 + 2.9899 2.8277 0.2646 O 0 5 0 0 0 0 + -0.2121 -1.2839 0.2207 H 0 0 0 0 0 0 + -0.0613 3.6071 -0.6551 H 0 0 0 0 0 0 + -2.2198 2.5091 -0.1873 H 0 0 0 0 0 0 + -6.7219 -2.3949 0.3619 H 0 0 0 0 0 0 + -6.5933 -1.9322 2.0482 H 0 0 0 0 0 0 + -1.6025 0.4719 2.7443 H 0 0 0 0 0 0 + -3.1014 0.3569 3.5731 H 0 0 0 0 0 0 + -3.4250 -1.4744 -4.0862 H 0 0 0 0 0 0 + -4.8196 -0.9805 -3.1125 H 0 0 0 0 0 0 + -4.0241 -2.5362 -2.8024 H 0 0 0 0 0 0 + -1.9431 -1.3397 -2.1274 H 0 0 0 0 0 0 + -2.7343 0.2164 -2.4453 H 0 0 0 0 0 0 + 1.8597 -1.7388 -1.8541 H 0 0 0 0 0 0 + 3.5736 -1.3314 -1.6398 H 0 0 0 0 0 0 + 2.4877 -0.1580 -2.3731 H 0 0 0 0 0 0 + 1.9867 -2.2289 0.7421 H 0 0 0 0 0 0 + 2.1205 -0.8297 1.8085 H 0 0 0 0 0 0 + 3.9148 -3.6289 0.6667 H 0 0 0 0 0 0 + 6.3339 -3.9871 1.0072 H 0 0 0 0 0 0 + 7.8077 -2.0851 1.6164 H 0 0 0 0 0 0 + 6.8496 0.1894 1.8877 H 0 0 0 0 0 0 + 4.4277 0.5671 1.5487 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 18 1 0 0 0 + 17 19 1 0 0 0 + 18 41 1 0 0 0 + 18 42 1 0 0 0 + 18 43 1 0 0 0 + 19 20 1 0 0 0 + 19 44 1 0 0 0 + 19 45 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 46 1 0 0 0 + 22 23 2 0 0 0 + 22 47 1 0 0 0 + 23 24 1 0 0 0 + 23 48 1 0 0 0 + 24 25 2 0 0 0 + 24 49 1 0 0 0 + 25 50 1 0 0 0 + 26 27 2 0 0 0 + 26 28 1 0 0 0 +M CHG 2 26 1 28 -1 +M END +> <Name> +1-382035 + +> <Family> +A + +> <PC_uM> +1.600000 + +> <TG_uM> +0.091000 + +> <RL_uM> +0.003200 + +> <set> +1 + +$$$$ +1-382036 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.4282 -0.6396 1.8623 N 0 0 0 0 0 0 + -5.0368 -1.2863 0.8693 C 0 0 0 0 0 0 + -4.5593 -1.3788 -0.3711 N 0 0 0 0 0 0 + -3.3783 -0.7710 -0.6422 C 0 0 0 0 0 0 + -2.6567 -0.0762 0.3299 C 0 0 0 0 0 0 + -3.2457 -0.0573 1.5948 C 0 0 0 0 0 0 + -1.3722 0.5824 0.0466 C 0 0 0 0 0 0 + -0.1725 -0.1515 0.0504 C 0 0 0 0 0 0 + 1.0649 0.4526 -0.2372 C 0 0 0 0 0 0 + 1.0954 1.8430 -0.5094 C 0 0 0 0 0 0 + -0.0991 2.5687 -0.5392 C 0 0 0 0 0 0 + -1.3184 1.9495 -0.2531 C 0 0 0 0 0 0 + -6.2249 -1.8925 1.1355 N 0 0 0 0 0 0 + -2.6829 0.6292 2.6555 N 0 0 0 0 0 0 + -3.8024 -1.5895 -3.0326 C 0 0 0 0 0 0 + -2.8622 -0.8807 -2.0640 C 0 0 0 0 0 0 + 2.2572 -0.2977 -0.2774 N 0 0 0 0 0 0 + 2.6286 -0.7264 -1.6290 C 0 0 0 0 0 0 + 2.4843 -1.2538 0.8169 C 0 0 0 0 0 0 + 3.9636 -1.4764 1.0610 C 0 0 0 0 0 0 + 4.5291 -2.7519 0.9109 C 0 0 0 0 0 0 + 5.8895 -2.9565 1.1506 C 0 0 0 0 0 0 + 6.6977 -1.8915 1.5451 C 0 0 0 0 0 0 + 6.1480 -0.6204 1.7012 C 0 0 0 0 0 0 + 4.7884 -0.4135 1.4622 C 0 0 0 0 0 0 + 2.2904 2.4725 -0.8502 N 0 0 0 0 0 0 + -0.2138 -1.2200 0.2567 H 0 0 0 0 0 0 + -0.0888 3.6299 -0.7802 H 0 0 0 0 0 0 + -2.2302 2.5454 -0.2723 H 0 0 0 0 0 0 + -6.7039 -2.3937 0.4024 H 0 0 0 0 0 0 + -6.6132 -1.8464 2.0657 H 0 0 0 0 0 0 + -1.6718 0.6704 2.7271 H 0 0 0 0 0 0 + -3.1844 0.5712 3.5357 H 0 0 0 0 0 0 + -3.3607 -1.6162 -4.0340 H 0 0 0 0 0 0 + -4.7653 -1.0725 -3.1022 H 0 0 0 0 0 0 + -3.9903 -2.6225 -2.7208 H 0 0 0 0 0 0 + -1.9101 -1.4238 -2.0523 H 0 0 0 0 0 0 + -2.6744 0.1270 -2.4526 H 0 0 0 0 0 0 + 1.9664 -1.5281 -1.9748 H 0 0 0 0 0 0 + 3.6568 -1.1012 -1.6514 H 0 0 0 0 0 0 + 2.5772 0.0981 -2.3487 H 0 0 0 0 0 0 + 1.9851 -2.2051 0.5934 H 0 0 0 0 0 0 + 2.0577 -0.8803 1.7577 H 0 0 0 0 0 0 + 3.9125 -3.5962 0.6046 H 0 0 0 0 0 0 + 6.3190 -3.9497 1.0298 H 0 0 0 0 0 0 + 7.7579 -2.0530 1.7320 H 0 0 0 0 0 0 + 6.7787 0.2117 2.0092 H 0 0 0 0 0 0 + 4.3675 0.5841 1.5853 H 0 0 0 0 0 0 + 2.3637 3.4848 -0.8489 H 0 0 0 0 0 0 + 3.1441 1.9456 -0.6745 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 1 0 0 0 + 17 19 1 0 0 0 + 18 39 1 0 0 0 + 18 40 1 0 0 0 + 18 41 1 0 0 0 + 19 20 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 44 1 0 0 0 + 22 23 2 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 24 25 2 0 0 0 + 24 47 1 0 0 0 + 25 48 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 +M END +> <Name> +1-382036 + +> <Family> +A + +> <PC_uM> +3.600000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.022000 + +> <set> +2 + +$$$$ +1-382042 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -4.6808 -0.8982 1.3863 N 0 0 0 0 0 0 + -5.1151 -1.6515 0.3772 C 0 0 0 0 0 0 + -4.4796 -1.7888 -0.7856 N 0 0 0 0 0 0 + -3.3113 -1.1171 -0.9495 C 0 0 0 0 0 0 + -2.7674 -0.3048 0.0447 C 0 0 0 0 0 0 + -3.5139 -0.2492 1.2226 C 0 0 0 0 0 0 + -1.4994 0.4225 -0.1188 C 0 0 0 0 0 0 + -0.2749 -0.1986 0.2057 C 0 0 0 0 0 0 + 0.9639 0.4510 0.0409 C 0 0 0 0 0 0 + 0.9253 1.7585 -0.4707 C 0 0 0 0 0 0 + -0.2737 2.4116 -0.7845 C 0 0 0 0 0 0 + -1.4821 1.7392 -0.6035 C 0 0 0 0 0 0 + -6.2827 -2.3290 0.5457 N 0 0 0 0 0 0 + -3.1349 0.5417 2.2935 N 0 0 0 0 0 0 + -3.1709 -0.3055 -3.3285 C 0 0 0 0 0 0 + -2.6569 -1.3019 -2.2994 C 0 0 0 0 0 0 + 2.1647 -0.2094 0.3648 N 0 0 0 0 0 0 + 2.4956 -1.2972 -0.5809 C 0 0 0 0 0 0 + 3.9676 -1.6576 -0.5636 C 0 0 0 0 0 0 + 4.9570 -0.6838 -0.7642 C 0 0 0 0 0 0 + 6.3086 -1.0346 -0.7785 C 0 0 0 0 0 0 + 6.6870 -2.3638 -0.5990 C 0 0 0 0 0 0 + 5.7151 -3.3431 -0.4052 C 0 0 0 0 0 0 + 4.3632 -2.9932 -0.3903 C 0 0 0 0 0 0 + 2.1546 2.4840 -0.7035 N 0 3 0 0 0 0 + 2.7959 2.2162 -1.7352 O 0 0 0 0 0 0 + 2.4679 3.3649 0.1183 O 0 5 0 0 0 0 + 2.6528 0.7879 2.5788 C 0 0 0 0 0 0 + 2.3695 -0.4904 1.8016 C 0 0 0 0 0 0 + -0.2910 -1.2199 0.5883 H 0 0 0 0 0 0 + -0.2727 3.4281 -1.1706 H 0 0 0 0 0 0 + -2.4135 2.2480 -0.8502 H 0 0 0 0 0 0 + -6.6235 -2.9276 -0.1916 H 0 0 0 0 0 0 + -6.7722 -2.2676 1.4255 H 0 0 0 0 0 0 + -2.1465 0.6460 2.4942 H 0 0 0 0 0 0 + -3.7424 0.4997 3.1050 H 0 0 0 0 0 0 + -2.6884 -0.4802 -4.2959 H 0 0 0 0 0 0 + -2.9626 0.7257 -3.0291 H 0 0 0 0 0 0 + -4.2532 -0.4027 -3.4669 H 0 0 0 0 0 0 + -2.8710 -2.3176 -2.6557 H 0 0 0 0 0 0 + -1.5660 -1.2411 -2.2255 H 0 0 0 0 0 0 + 2.2524 -0.9995 -1.6104 H 0 0 0 0 0 0 + 1.8863 -2.1796 -0.3489 H 0 0 0 0 0 0 + 4.6765 0.3582 -0.9093 H 0 0 0 0 0 0 + 7.0670 -0.2688 -0.9332 H 0 0 0 0 0 0 + 7.7407 -2.6377 -0.6115 H 0 0 0 0 0 0 + 6.0093 -4.3827 -0.2693 H 0 0 0 0 0 0 + 3.6188 -3.7750 -0.2435 H 0 0 0 0 0 0 + 2.8786 0.5527 3.6237 H 0 0 0 0 0 0 + 1.7940 1.4660 2.5681 H 0 0 0 0 0 0 + 3.5107 1.3203 2.1545 H 0 0 0 0 0 0 + 3.2308 -1.1534 1.9383 H 0 0 0 0 0 0 + 1.5071 -1.0145 2.2311 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 2 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 15 16 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 18 1 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 18 42 1 0 0 0 + 18 43 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 22 46 1 0 0 0 + 23 24 2 0 0 0 + 23 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 29 53 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +1-382042 + +> <Family> +A + +> <PC_uM> +5.700000 + +> <TG_uM> +0.170000 + +> <RL_uM> +0.079000 + +> <set> +0 + +$$$$ +1-382046 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -3.6604 0.7626 1.2211 N 0 0 0 0 0 0 + -3.9226 -0.4543 0.7466 C 0 0 0 0 0 0 + -3.0716 -1.1772 0.0196 N 0 0 0 0 0 0 + -1.8622 -0.6347 -0.2646 C 0 0 0 0 0 0 + -1.4861 0.6297 0.1931 C 0 0 0 0 0 0 + -2.4493 1.2858 0.9600 C 0 0 0 0 0 0 + -0.1735 1.2236 -0.1057 C 0 0 0 0 0 0 + 0.9740 0.8178 0.6034 C 0 0 0 0 0 0 + 2.2523 1.3383 0.3168 C 0 0 0 0 0 0 + 2.3382 2.3083 -0.6954 C 0 0 0 0 0 0 + 1.2131 2.7364 -1.4109 C 0 0 0 0 0 0 + -0.0363 2.1901 -1.1142 C 0 0 0 0 0 0 + -5.1396 -0.9969 1.0205 N 0 0 0 0 0 0 + -2.2485 2.5625 1.4543 N 0 0 0 0 0 0 + -1.5314 -2.7367 -1.6916 C 0 0 0 0 0 0 + -0.9131 -1.4768 -1.0961 C 0 0 0 0 0 0 + 3.4449 0.8026 1.0814 C 0 0 0 0 0 0 + 3.6075 2.9219 -1.0408 N 0 3 0 0 0 0 + 4.1188 2.6105 -2.1309 O 0 0 0 0 0 0 + 4.0961 3.7289 -0.2301 O 0 5 0 0 0 0 + 3.7864 -0.6317 0.7321 C 0 0 0 0 0 0 + 4.4135 -0.9420 -0.4837 C 0 0 0 0 0 0 + 4.7119 -2.2666 -0.8092 C 0 0 0 0 0 0 + 4.3881 -3.2939 0.0750 C 0 0 0 0 0 0 + 3.7662 -2.9982 1.2863 C 0 0 0 0 0 0 + 3.4662 -1.6746 1.6140 C 0 0 0 0 0 0 + 0.8713 0.0659 1.3879 H 0 0 0 0 0 0 + 1.2997 3.4878 -2.1929 H 0 0 0 0 0 0 + -0.9072 2.5243 -1.6773 H 0 0 0 0 0 0 + -5.3645 -1.9174 0.6736 H 0 0 0 0 0 0 + -5.8083 -0.4754 1.5674 H 0 0 0 0 0 0 + -1.3137 2.8280 1.7456 H 0 0 0 0 0 0 + -3.0066 2.9447 2.0101 H 0 0 0 0 0 0 + -0.7870 -3.2748 -2.2871 H 0 0 0 0 0 0 + -2.3759 -2.4935 -2.3451 H 0 0 0 0 0 0 + -1.8883 -3.4147 -0.9090 H 0 0 0 0 0 0 + -0.0644 -1.7723 -0.4684 H 0 0 0 0 0 0 + -0.5286 -0.8708 -1.9249 H 0 0 0 0 0 0 + 3.2320 0.8882 2.1556 H 0 0 0 0 0 0 + 4.3418 1.4125 0.9305 H 0 0 0 0 0 0 + 4.6747 -0.1539 -1.1884 H 0 0 0 0 0 0 + 5.1982 -2.4968 -1.7556 H 0 0 0 0 0 0 + 4.6211 -4.3261 -0.1801 H 0 0 0 0 0 0 + 3.5130 -3.7999 1.9779 H 0 0 0 0 0 0 + 2.9773 -1.4630 2.5643 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 18 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 21 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 2 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 24 43 1 0 0 0 + 25 26 2 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 +M CHG 2 18 1 20 -1 +M END +> <Name> +1-382046 + +> <Family> +A + +> <PC_uM> +1.030000 + +> <TG_uM> +0.019000 + +> <RL_uM> +0.025000 + +> <set> +2 + +$$$$ +1-400654 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 42 43 0 0 0 0 0 0 0 0999 V2000 + -2.3776 0.5436 -0.7441 N 0 0 0 0 0 0 + -2.3579 -0.7721 -0.5593 C 0 0 0 0 0 0 + -1.3035 -1.5030 -0.2057 N 0 0 0 0 0 0 + -0.1108 -0.8612 -0.1407 C 0 0 0 0 0 0 + 0.0153 0.5088 -0.3732 C 0 0 0 0 0 0 + -1.1906 1.1606 -0.6473 C 0 0 0 0 0 0 + 1.3035 1.2113 -0.3167 C 0 0 0 0 0 0 + 2.1274 1.2872 -1.4522 C 0 0 0 0 0 0 + 3.3542 1.9552 -1.4022 C 0 0 0 0 0 0 + 3.7674 2.5558 -0.2157 C 0 0 0 0 0 0 + 2.9627 2.4961 0.9196 C 0 0 0 0 0 0 + 1.7360 1.8278 0.8687 C 0 0 0 0 0 0 + 5.2799 3.3742 -0.1515 Cl 0 0 0 0 0 0 + 1.1902 -1.8707 1.7524 C 0 0 0 0 0 0 + 1.0602 -1.7370 0.2426 C 0 0 0 0 0 0 + -3.6219 -1.3556 -0.4919 N 0 0 0 0 0 0 + -3.8072 -2.8484 -1.2027 S 0 0 0 0 0 0 + -2.9214 -2.9757 -2.3488 O 0 0 0 0 0 0 + -5.2404 -3.0199 -1.4077 O 0 0 0 0 0 0 + -3.3163 -3.9824 0.0834 C 0 0 0 0 0 0 + -1.2096 2.5476 -0.9877 N 0 0 0 0 0 0 + -2.4545 3.5249 -0.4371 S 0 0 0 0 0 0 + -3.7326 3.0381 -0.9309 O 0 0 0 0 0 0 + -2.0629 4.8903 -0.7618 O 0 0 0 0 0 0 + -2.3810 3.3315 1.3360 C 0 0 0 0 0 0 + 1.8196 0.8218 -2.3884 H 0 0 0 0 0 0 + 3.9773 1.9991 -2.2927 H 0 0 0 0 0 0 + 3.2810 2.9631 1.8490 H 0 0 0 0 0 0 + 1.1226 1.7886 1.7684 H 0 0 0 0 0 0 + 2.0301 -2.5263 2.0029 H 0 0 0 0 0 0 + 0.2830 -2.2999 2.1917 H 0 0 0 0 0 0 + 1.3644 -0.9009 2.2287 H 0 0 0 0 0 0 + 1.9964 -1.3691 -0.1878 H 0 0 0 0 0 0 + 0.9053 -2.7330 -0.1909 H 0 0 0 0 0 0 + -4.3509 -0.6983 -0.7644 H 0 0 0 0 0 0 + -3.5314 -4.9941 -0.2687 H 0 0 0 0 0 0 + -3.9011 -3.7730 0.9809 H 0 0 0 0 0 0 + -2.2481 -3.8847 0.2761 H 0 0 0 0 0 0 + -0.3076 3.0226 -0.9131 H 0 0 0 0 0 0 + -3.1026 4.0236 1.7756 H 0 0 0 0 0 0 + -1.3742 3.5811 1.6766 H 0 0 0 0 0 0 + -2.6459 2.3073 1.6016 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 16 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 21 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 27 1 0 0 0 + 10 11 1 0 0 0 + 10 13 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 19 2 0 0 0 + 17 20 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 21 39 1 0 0 0 + 22 23 2 0 0 0 + 22 24 2 0 0 0 + 22 25 1 0 0 0 + 25 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 +M END +> <Name> +1-400654 + +> <Family> +A + +> <PC_uM> +1.400000 + +> <TG_uM> +N/A + +> <RL_uM> +0.280000 + +> <set> +1 + +$$$$ +2-4 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.9706 0.2918 -0.3538 N 0 0 0 0 0 0 + -6.1445 -0.9906 -0.0380 C 0 0 0 0 0 0 + -5.2500 -1.7321 0.6142 N 0 0 0 0 0 0 + -4.0880 -1.1415 0.9857 C 0 0 0 0 0 0 + -3.8064 0.1949 0.6993 C 0 0 0 0 0 0 + -4.8074 0.8681 -0.0016 C 0 0 0 0 0 0 + -2.5497 0.8436 1.1003 C 0 0 0 0 0 0 + -1.4038 0.7497 0.2917 C 0 0 0 0 0 0 + -0.1839 1.3402 0.6687 C 0 0 0 0 0 0 + -0.1344 2.0639 1.8692 C 0 0 0 0 0 0 + -1.2658 2.1728 2.6813 C 0 0 0 0 0 0 + -2.4637 1.5643 2.2998 C 0 0 0 0 0 0 + -7.3123 -1.5853 -0.4026 N 0 0 0 0 0 0 + -4.7009 2.2095 -0.3231 N 0 0 0 0 0 0 + 1.3189 2.8434 2.3888 Cl 0 0 0 0 0 0 + -3.5599 -3.4238 2.0226 C 0 0 0 0 0 0 + -3.0887 -2.0031 1.7336 C 0 0 0 0 0 0 + 0.9441 1.2393 -0.1738 N 0 0 0 0 0 0 + 1.3152 0.0534 -0.2562 N 0 0 0 0 0 0 + 2.3784 -0.1487 -1.0906 N 0 0 0 0 0 0 + 3.1157 0.9240 -1.7678 C 0 0 0 0 0 0 + 4.4958 1.1433 -1.1931 C 0 0 0 0 0 0 + 2.8319 -1.5317 -1.2225 C 0 0 0 0 0 0 + 3.6652 -2.0146 -0.0346 C 0 0 0 0 0 0 + 4.0049 -3.4039 -0.2442 O 0 0 0 0 0 0 + 4.8079 -4.0647 0.6255 C 0 0 0 0 0 0 + 5.3288 -3.3071 1.8111 C 0 0 0 0 0 0 + 4.6557 1.6957 0.0861 C 0 0 0 0 0 0 + 5.9296 1.8817 0.6256 C 0 0 0 0 0 0 + 7.0572 1.5193 -0.1083 C 0 0 0 0 0 0 + 6.9126 0.9730 -1.3823 C 0 0 0 0 0 0 + 5.6392 0.7860 -1.9233 C 0 0 0 0 0 0 + 5.0890 -5.2475 0.4285 O 0 0 0 0 0 0 + -1.4525 0.2040 -0.6504 H 0 0 0 0 0 0 + -1.2253 2.7315 3.6139 H 0 0 0 0 0 0 + -3.3350 1.6607 2.9474 H 0 0 0 0 0 0 + -7.4681 -2.5564 -0.1772 H 0 0 0 0 0 0 + -8.0112 -1.0537 -0.8994 H 0 0 0 0 0 0 + -3.7871 2.5822 -0.5577 H 0 0 0 0 0 0 + -5.4796 2.6013 -0.8427 H 0 0 0 0 0 0 + -2.7842 -3.9747 2.5643 H 0 0 0 0 0 0 + -3.7741 -3.9682 1.0966 H 0 0 0 0 0 0 + -4.4662 -3.4242 2.6375 H 0 0 0 0 0 0 + -2.8524 -1.5235 2.6908 H 0 0 0 0 0 0 + -2.1650 -2.0626 1.1463 H 0 0 0 0 0 0 + 2.5627 1.8691 -1.7446 H 0 0 0 0 0 0 + 3.1799 0.6473 -2.8273 H 0 0 0 0 0 0 + 3.3939 -1.6428 -2.1573 H 0 0 0 0 0 0 + 1.9450 -2.1686 -1.3333 H 0 0 0 0 0 0 + 3.0858 -1.9228 0.8906 H 0 0 0 0 0 0 + 4.5821 -1.4257 0.0483 H 0 0 0 0 0 0 + 5.9257 -3.9856 2.4295 H 0 0 0 0 0 0 + 4.5042 -2.9413 2.4267 H 0 0 0 0 0 0 + 5.9802 -2.4916 1.4891 H 0 0 0 0 0 0 + 3.7825 1.9779 0.6714 H 0 0 0 0 0 0 + 6.0415 2.3092 1.6203 H 0 0 0 0 0 0 + 8.0505 1.6637 0.3128 H 0 0 0 0 0 0 + 7.7938 0.6915 -1.9564 H 0 0 0 0 0 0 + 5.5462 0.3545 -2.9194 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 39 1 0 0 0 + 14 40 1 0 0 0 + 16 17 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 17 44 1 0 0 0 + 17 45 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 22 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 22 28 2 0 0 0 + 22 32 1 0 0 0 + 23 24 1 0 0 0 + 23 48 1 0 0 0 + 23 49 1 0 0 0 + 24 25 1 0 0 0 + 24 50 1 0 0 0 + 24 51 1 0 0 0 + 25 26 1 0 0 0 + 26 27 1 0 0 0 + 26 33 2 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 + 28 29 1 0 0 0 + 28 55 1 0 0 0 + 29 30 2 0 0 0 + 29 56 1 0 0 0 + 30 31 1 0 0 0 + 30 57 1 0 0 0 + 31 32 2 0 0 0 + 31 58 1 0 0 0 + 32 59 1 0 0 0 +M END +> <Name> +2-4 + +> <Family> +A + +> <PC_uM> +0.170000 + +> <TG_uM> +0.690000 + +> <RL_uM> +19.400000 + +> <set> +1 + +$$$$ +2-11a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 49 52 0 0 0 0 0 0 0 0999 V2000 + -5.4053 0.0032 2.0862 N 0 0 0 0 0 0 + -6.0162 -1.0097 1.4736 C 0 0 0 0 0 0 + -5.6070 -1.5513 0.3270 N 0 0 0 0 0 0 + -4.4991 -1.0342 -0.2581 C 0 0 0 0 0 0 + -3.7842 0.0242 0.3046 C 0 0 0 0 0 0 + -4.2945 0.4992 1.5131 C 0 0 0 0 0 0 + -2.5840 0.5955 -0.3241 C 0 0 0 0 0 0 + -1.3138 0.0393 -0.0913 C 0 0 0 0 0 0 + -0.1431 0.5549 -0.6994 C 0 0 0 0 0 0 + -0.2638 1.6813 -1.5274 C 0 0 0 0 0 0 + -1.5321 2.2366 -1.7618 C 0 0 0 0 0 0 + -2.6780 1.6994 -1.1737 C 0 0 0 0 0 0 + -7.1332 -1.5260 2.0533 N 0 0 0 0 0 0 + -3.7287 1.5741 2.1755 N 0 0 0 0 0 0 + 1.0459 2.5609 -2.2342 Cl 0 0 0 0 0 0 + -4.9604 -2.7791 -2.0761 C 0 0 0 0 0 0 + -4.0607 -1.6576 -1.5691 C 0 0 0 0 0 0 + 1.0804 -0.1209 -0.4229 N 0 0 0 0 0 0 + 2.2999 -0.0913 -1.0583 C 0 0 0 0 0 0 + 3.1235 -0.9287 -0.3360 C 0 0 0 0 0 0 + 2.3979 -1.4915 0.6757 N 0 0 0 0 0 0 + 1.1612 -1.0224 0.6050 N 0 0 0 0 0 0 + 4.5466 -1.2896 -0.5668 C 0 0 0 0 0 0 + 5.3671 -0.2386 0.1435 C 0 0 0 0 0 0 + 5.7826 0.9210 -0.5303 C 0 0 0 0 0 0 + 6.5382 1.8925 0.1288 C 0 0 0 0 0 0 + 6.8873 1.7173 1.4666 C 0 0 0 0 0 0 + 6.4814 0.5712 2.1476 C 0 0 0 0 0 0 + 5.7247 -0.4014 1.4912 C 0 0 0 0 0 0 + -1.2560 -0.8309 0.5644 H 0 0 0 0 0 0 + -1.6387 3.1141 -2.3986 H 0 0 0 0 0 0 + -3.6436 2.1613 -1.3760 H 0 0 0 0 0 0 + -7.6149 -2.2940 1.6102 H 0 0 0 0 0 0 + -7.4712 -1.1384 2.9216 H 0 0 0 0 0 0 + -2.7217 1.6908 2.1422 H 0 0 0 0 0 0 + -4.1707 1.8335 3.0515 H 0 0 0 0 0 0 + -4.5771 -3.1686 -3.0249 H 0 0 0 0 0 0 + -5.9821 -2.4233 -2.2462 H 0 0 0 0 0 0 + -5.0011 -3.6096 -1.3631 H 0 0 0 0 0 0 + -3.0488 -2.0611 -1.4475 H 0 0 0 0 0 0 + -4.0255 -0.8769 -2.3380 H 0 0 0 0 0 0 + 2.4957 0.4664 -1.9575 H 0 0 0 0 0 0 + 4.7818 -1.3084 -1.6371 H 0 0 0 0 0 0 + 4.7695 -2.2866 -0.1704 H 0 0 0 0 0 0 + 5.5174 1.0750 -1.5758 H 0 0 0 0 0 0 + 6.8546 2.7880 -0.4031 H 0 0 0 0 0 0 + 7.4760 2.4758 1.9796 H 0 0 0 0 0 0 + 6.7534 0.4342 3.1928 H 0 0 0 0 0 0 + 5.4121 -1.2901 2.0389 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 17 40 1 0 0 0 + 17 41 1 0 0 0 + 18 19 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 22 2 0 0 0 + 23 24 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 45 1 0 0 0 + 26 27 2 0 0 0 + 26 46 1 0 0 0 + 27 28 1 0 0 0 + 27 47 1 0 0 0 + 28 29 2 0 0 0 + 28 48 1 0 0 0 + 29 49 1 0 0 0 +M END +> <Name> +2-11a + +> <Family> +A + +> <PC_uM> +5.180000 + +> <TG_uM> +0.520000 + +> <RL_uM> +1.380000 + +> <set> +0 + +$$$$ +2-11c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 46 49 0 0 0 0 0 0 0 0999 V2000 + -4.1499 0.9949 -1.9209 N 0 0 0 0 0 0 + -4.7606 0.1613 -1.0803 C 0 0 0 0 0 0 + -4.3085 -0.1452 0.1353 N 0 0 0 0 0 0 + -3.1546 0.4347 0.5470 C 0 0 0 0 0 0 + -2.4352 1.3176 -0.2599 C 0 0 0 0 0 0 + -2.9938 1.5505 -1.5174 C 0 0 0 0 0 0 + -1.1826 1.9535 0.1771 C 0 0 0 0 0 0 + 0.0479 1.2799 0.0578 C 0 0 0 0 0 0 + 1.2675 1.8625 0.4741 C 0 0 0 0 0 0 + 1.2312 3.1596 1.0193 C 0 0 0 0 0 0 + 0.0046 3.8329 1.1348 C 0 0 0 0 0 0 + -1.1873 3.2397 0.7199 C 0 0 0 0 0 0 + -5.9234 -0.4158 -1.4862 N 0 0 0 0 0 0 + -2.4265 2.4336 -2.4188 N 0 0 0 0 0 0 + 2.5953 4.0561 1.5994 Cl 0 0 0 0 0 0 + -3.6005 -0.8299 2.7302 C 0 0 0 0 0 0 + -2.6658 0.0770 1.9374 C 0 0 0 0 0 0 + 2.4694 1.1066 0.3197 N 0 0 0 0 0 0 + 2.6198 -0.1807 -0.1651 C 0 0 0 0 0 0 + 3.9690 -0.4446 -0.1158 C 0 0 0 0 0 0 + 4.6102 0.6527 0.3850 N 0 0 0 0 0 0 + 3.7018 1.5803 0.6460 N 0 0 0 0 0 0 + 4.6460 -1.6680 -0.5163 C 0 0 0 0 0 0 + 3.9449 -2.7820 -1.0022 C 0 0 0 0 0 0 + 4.6239 -3.9453 -1.3799 C 0 0 0 0 0 0 + 6.0112 -4.0105 -1.2777 C 0 0 0 0 0 0 + 6.7220 -2.9142 -0.7971 C 0 0 0 0 0 0 + 6.0440 -1.7515 -0.4190 C 0 0 0 0 0 0 + 0.0196 0.2829 -0.3773 H 0 0 0 0 0 0 + -0.0338 4.8374 1.5544 H 0 0 0 0 0 0 + -2.1195 3.7939 0.8233 H 0 0 0 0 0 0 + -6.4055 -1.0524 -0.8694 H 0 0 0 0 0 0 + -6.2922 -0.2089 -2.4023 H 0 0 0 0 0 0 + -1.4157 2.5083 -2.4563 H 0 0 0 0 0 0 + -2.9054 2.5228 -3.3090 H 0 0 0 0 0 0 + -3.1783 -1.0326 3.7197 H 0 0 0 0 0 0 + -3.7473 -1.7902 2.2245 H 0 0 0 0 0 0 + -4.5814 -0.3637 2.8713 H 0 0 0 0 0 0 + -2.5221 0.9992 2.5125 H 0 0 0 0 0 0 + -1.6949 -0.4248 1.8507 H 0 0 0 0 0 0 + 1.7862 -0.7810 -0.4899 H 0 0 0 0 0 0 + 2.8608 -2.7702 -1.0964 H 0 0 0 0 0 0 + 4.0655 -4.8018 -1.7547 H 0 0 0 0 0 0 + 6.5382 -4.9161 -1.5727 H 0 0 0 0 0 0 + 7.8064 -2.9611 -0.7152 H 0 0 0 0 0 0 + 6.6255 -0.9088 -0.0467 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 41 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 22 2 0 0 0 + 23 24 2 0 0 0 + 23 28 1 0 0 0 + 24 25 1 0 0 0 + 24 42 1 0 0 0 + 25 26 2 0 0 0 + 25 43 1 0 0 0 + 26 27 1 0 0 0 + 26 44 1 0 0 0 + 27 28 2 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 +M END +> <Name> +2-11c + +> <Family> +A + +> <PC_uM> +3.530000 + +> <TG_uM> +0.370000 + +> <RL_uM> +0.150000 + +> <set> +0 + +$$$$ +2-11g + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -3.9035 0.1250 -0.6221 N 0 0 0 0 0 0 + -4.1192 -1.1100 -0.1716 C 0 0 0 0 0 0 + -3.2376 -1.8171 0.5344 N 0 0 0 0 0 0 + -2.0447 -1.2397 0.8188 C 0 0 0 0 0 0 + -1.7184 0.0474 0.3890 C 0 0 0 0 0 0 + -2.7104 0.6857 -0.3563 C 0 0 0 0 0 0 + -0.4287 0.6843 0.6950 C 0 0 0 0 0 0 + 0.6958 0.4652 -0.1203 C 0 0 0 0 0 0 + 1.9553 1.0486 0.1613 C 0 0 0 0 0 0 + 2.0608 1.9011 1.2710 C 0 0 0 0 0 0 + 0.9390 2.1201 2.0864 C 0 0 0 0 0 0 + -0.2881 1.5168 1.8071 C 0 0 0 0 0 0 + -5.3183 -1.6900 -0.4474 N 0 0 0 0 0 0 + -2.5611 1.9821 -0.8158 N 0 0 0 0 0 0 + 3.4515 2.8339 1.7004 Cl 0 0 0 0 0 0 + -1.5817 -3.4221 2.0780 C 0 0 0 0 0 0 + -1.0628 -2.0593 1.6333 C 0 0 0 0 0 0 + 3.0312 0.7177 -0.7123 N 0 0 0 0 0 0 + 4.3940 0.8425 -0.5685 C 0 0 0 0 0 0 + 4.9346 0.3667 -1.7371 C 0 0 0 0 0 0 + 3.9382 -0.0626 -2.5551 N 0 0 0 0 0 0 + 2.7880 0.1235 -1.9240 N 0 0 0 0 0 0 + 0.5760 -0.1976 -0.9788 H 0 0 0 0 0 0 + 1.0065 2.7842 2.9473 H 0 0 0 0 0 0 + -1.1368 1.7152 2.4606 H 0 0 0 0 0 0 + -5.5074 -2.6245 -0.1172 H 0 0 0 0 0 0 + -6.0094 -1.1826 -0.9794 H 0 0 0 0 0 0 + -1.6398 2.2930 -1.1050 H 0 0 0 0 0 0 + -3.3371 2.3505 -1.3561 H 0 0 0 0 0 0 + -0.8161 -3.9439 2.6612 H 0 0 0 0 0 0 + -1.8363 -4.0510 1.2183 H 0 0 0 0 0 0 + -2.4739 -3.3225 2.7054 H 0 0 0 0 0 0 + -0.7865 -1.4930 2.5305 H 0 0 0 0 0 0 + -0.1558 -2.2169 1.0381 H 0 0 0 0 0 0 + 4.8757 1.2050 0.3224 H 0 0 0 0 0 0 + 5.9781 0.2972 -2.0136 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 18 19 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 +M END +> <Name> +2-11g + +> <Family> +A + +> <PC_uM> +24.800000 + +> <TG_uM> +0.280000 + +> <RL_uM> +0.380000 + +> <set> +1 + +$$$$ +2-21c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 52 55 0 0 0 0 0 0 0 0999 V2000 + -3.8108 -0.6164 3.5517 N 0 0 0 0 0 0 + -4.3293 -1.2474 2.4996 C 0 0 0 0 0 0 + -3.8283 -1.1877 1.2666 N 0 0 0 0 0 0 + -2.7229 -0.4291 1.0667 C 0 0 0 0 0 0 + -2.1006 0.2691 2.1034 C 0 0 0 0 0 0 + -2.7016 0.1178 3.3540 C 0 0 0 0 0 0 + -0.9090 1.1081 1.8971 C 0 0 0 0 0 0 + 0.3750 0.5398 1.8477 C 0 0 0 0 0 0 + 1.5041 1.3476 1.6386 C 0 0 0 0 0 0 + 1.3656 2.7324 1.4803 C 0 0 0 0 0 0 + 0.0931 3.3040 1.5343 C 0 0 0 0 0 0 + -1.0319 2.4983 1.7404 C 0 0 0 0 0 0 + -5.4449 -2.0016 2.6919 N 0 0 0 0 0 0 + -2.2334 0.7767 4.4765 N 0 0 0 0 0 0 + 2.7137 3.7886 1.2271 Cl 0 0 0 0 0 0 + -2.9916 -1.1516 -1.3769 C 0 0 0 0 0 0 + -2.1886 -0.3593 -0.3510 C 0 0 0 0 0 0 + 2.7473 0.7352 1.5710 N 0 3 0 0 0 0 + 3.4822 0.2799 2.7521 C 0 0 0 0 0 0 + 4.6233 -0.4700 2.0888 C 0 0 0 0 0 0 + 4.5074 -0.1082 0.6797 N 0 0 0 0 0 0 + 3.3357 0.5266 0.3890 N 0 0 0 0 0 0 + 5.3465 -0.6657 -0.3627 C 0 0 0 0 0 0 + 4.8993 -2.0443 -0.7820 C 0 0 0 0 0 0 + 3.8040 -2.2066 -1.6437 C 0 0 0 0 0 0 + 3.3776 -3.4823 -2.0170 C 0 0 0 0 0 0 + 4.0402 -4.6085 -1.5331 C 0 0 0 0 0 0 + 5.1278 -4.4607 -0.6741 C 0 0 0 0 0 0 + 5.5543 -3.1856 -0.2977 C 0 0 0 0 0 0 + 0.4892 -0.5378 1.9630 H 0 0 0 0 0 0 + -0.0375 4.3779 1.4170 H 0 0 0 0 0 0 + -2.0146 2.9685 1.7783 H 0 0 0 0 0 0 + -5.8614 -2.4825 1.9087 H 0 0 0 0 0 0 + -5.8559 -2.0635 3.6114 H 0 0 0 0 0 0 + -2.7396 0.5903 5.3363 H 0 0 0 0 0 0 + -1.2350 0.9172 4.5816 H 0 0 0 0 0 0 + -2.5440 -1.0428 -2.3700 H 0 0 0 0 0 0 + -4.0260 -0.7969 -1.4331 H 0 0 0 0 0 0 + -3.0081 -2.2187 -1.1309 H 0 0 0 0 0 0 + -1.1601 -0.7379 -0.3609 H 0 0 0 0 0 0 + -2.1685 0.6894 -0.6698 H 0 0 0 0 0 0 + 2.8530 -0.3633 3.3740 H 0 0 0 0 0 0 + 3.8251 1.1571 3.3086 H 0 0 0 0 0 0 + 4.4989 -1.5532 2.1895 H 0 0 0 0 0 0 + 5.6033 -0.1735 2.4732 H 0 0 0 0 0 0 + 6.3801 -0.6789 0.0014 H 0 0 0 0 0 0 + 5.3242 0.0119 -1.2245 H 0 0 0 0 0 0 + 3.2754 -1.3359 -2.0306 H 0 0 0 0 0 0 + 2.5264 -3.5970 -2.6859 H 0 0 0 0 0 0 + 3.7080 -5.6033 -1.8248 H 0 0 0 0 0 0 + 5.6448 -5.3405 -0.2948 H 0 0 0 0 0 0 + 6.4034 -3.0886 0.3781 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 17 40 1 0 0 0 + 17 41 1 0 0 0 + 18 19 1 0 0 0 + 18 22 2 0 0 0 + 19 20 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 48 1 0 0 0 + 26 27 2 0 0 0 + 26 49 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 +M CHG 1 18 1 +M END +> <Name> +2-21c + +> <Family> +A + +> <PC_uM> +13.500000 + +> <TG_uM> +1.380000 + +> <RL_uM> +3.300000 + +> <set> +2 + +$$$$ +2-23a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.7375 -0.8084 1.1731 N 0 0 0 0 0 0 + -5.1238 -1.7820 0.3504 C 0 0 0 0 0 0 + -4.4359 -2.1780 -0.7195 N 0 0 0 0 0 0 + -3.2663 -1.5439 -0.9884 C 0 0 0 0 0 0 + -2.7723 -0.5113 -0.1923 C 0 0 0 0 0 0 + -3.5691 -0.1955 0.9096 C 0 0 0 0 0 0 + -1.5120 0.1905 -0.4781 C 0 0 0 0 0 0 + -0.2774 -0.3587 -0.0877 C 0 0 0 0 0 0 + 0.9419 0.3002 -0.3331 C 0 0 0 0 0 0 + 0.9174 1.5073 -1.0521 C 0 0 0 0 0 0 + -0.3085 2.0681 -1.4338 C 0 0 0 0 0 0 + -1.5111 1.4238 -1.1381 C 0 0 0 0 0 0 + -6.2985 -2.4142 0.6160 N 0 0 0 0 0 0 + -3.2439 0.8312 1.7784 N 0 0 0 0 0 0 + 2.3280 2.2852 -1.6853 Cl 0 0 0 0 0 0 + -2.9873 -1.2337 -3.4700 C 0 0 0 0 0 0 + -2.5621 -2.0194 -2.2382 C 0 0 0 0 0 0 + 2.0938 -0.3678 0.1482 N 0 0 0 0 0 0 + 3.2668 0.2034 0.6009 C 0 0 0 0 0 0 + 3.4293 1.3932 0.8606 O 0 0 0 0 0 0 + 4.3729 -0.7597 0.8900 C 0 0 0 0 0 0 + 5.3089 -0.4377 1.8825 C 0 0 0 0 0 0 + 6.3579 -1.3132 2.1716 C 0 0 0 0 0 0 + 6.4830 -2.5088 1.4657 C 0 0 0 0 0 0 + 5.5644 -2.8295 0.4668 C 0 0 0 0 0 0 + 4.5127 -1.9573 0.1745 C 0 0 0 0 0 0 + -0.2751 -1.3101 0.4454 H 0 0 0 0 0 0 + -0.3368 3.0010 -1.9941 H 0 0 0 0 0 0 + -2.4483 1.8829 -1.4510 H 0 0 0 0 0 0 + -6.6151 -3.1548 0.0082 H 0 0 0 0 0 0 + -6.8445 -2.1390 1.4187 H 0 0 0 0 0 0 + -3.8843 0.9724 2.5529 H 0 0 0 0 0 0 + -2.2653 1.0043 1.9819 H 0 0 0 0 0 0 + -2.4837 -1.6249 -4.3597 H 0 0 0 0 0 0 + -2.7357 -0.1728 -3.3794 H 0 0 0 0 0 0 + -4.0680 -1.3080 -3.6319 H 0 0 0 0 0 0 + -2.8052 -3.0782 -2.3943 H 0 0 0 0 0 0 + -1.4746 -1.9831 -2.1198 H 0 0 0 0 0 0 + 1.9812 -1.3606 0.3400 H 0 0 0 0 0 0 + 5.2227 0.4925 2.4414 H 0 0 0 0 0 0 + 7.0785 -1.0612 2.9477 H 0 0 0 0 0 0 + 7.3020 -3.1903 1.6907 H 0 0 0 0 0 0 + 5.6701 -3.7588 -0.0906 H 0 0 0 0 0 0 + 3.8246 -2.2195 -0.6262 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 23 24 2 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 24 42 1 0 0 0 + 25 26 2 0 0 0 + 25 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +2-23a + +> <Family> +A + +> <PC_uM> +10.800000 + +> <TG_uM> +0.510000 + +> <RL_uM> +4.100000 + +> <set> +2 + +$$$$ +2-23b + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 56 58 0 0 0 0 0 0 0 0999 V2000 + -5.6368 -0.6137 0.7490 N 0 0 0 0 0 0 + -6.0228 -1.4044 -0.2511 C 0 0 0 0 0 0 + -5.3529 -1.5504 -1.3931 N 0 0 0 0 0 0 + -4.2033 -0.8450 -1.5456 C 0 0 0 0 0 0 + -3.7104 0.0097 -0.5599 C 0 0 0 0 0 0 + -4.4879 0.0695 0.5978 C 0 0 0 0 0 0 + -2.4682 0.7819 -0.7133 C 0 0 0 0 0 0 + -1.2165 0.1853 -0.4756 C 0 0 0 0 0 0 + -0.0138 0.9059 -0.5927 C 0 0 0 0 0 0 + -0.0731 2.2404 -1.0287 C 0 0 0 0 0 0 + -1.3153 2.8465 -1.2570 C 0 0 0 0 0 0 + -2.5011 2.1291 -1.0880 C 0 0 0 0 0 0 + -7.1754 -2.1098 -0.0993 N 0 0 0 0 0 0 + -4.1641 0.8996 1.6565 N 0 0 0 0 0 0 + 1.3126 3.1649 -1.4984 Cl 0 0 0 0 0 0 + -3.9925 -0.0100 -3.9084 C 0 0 0 0 0 0 + -3.5220 -1.0297 -2.8815 C 0 0 0 0 0 0 + 1.1599 0.1738 -0.2904 N 0 0 0 0 0 0 + 2.3259 0.6597 0.2670 C 0 0 0 0 0 0 + 2.4658 1.7624 0.7898 O 0 0 0 0 0 0 + 3.4600 -0.3107 0.3161 C 0 0 0 0 0 0 + 4.3852 -0.2126 1.3622 C 0 0 0 0 0 0 + 5.4605 -1.0988 1.4218 C 0 0 0 0 0 0 + 5.6551 -2.0540 0.4153 C 0 0 0 0 0 0 + 4.7110 -2.1796 -0.6115 C 0 0 0 0 0 0 + 3.6325 -1.2895 -0.6742 C 0 0 0 0 0 0 + 6.3615 -0.9488 2.4456 O 0 0 0 0 0 0 + 6.0842 -1.8950 3.4846 C 0 0 0 0 0 0 + 6.7598 -2.8655 0.4614 O 0 0 0 0 0 0 + 7.8578 -2.2323 -0.2061 C 0 0 0 0 0 0 + 4.7872 -3.0786 -1.6434 O 0 0 0 0 0 0 + 5.0403 -4.4233 -1.2277 C 0 0 0 0 0 0 + -1.1875 -0.8590 -0.1622 H 0 0 0 0 0 0 + -1.3704 3.8788 -1.5979 H 0 0 0 0 0 0 + -3.4516 2.6273 -1.2756 H 0 0 0 0 0 0 + -7.4863 -2.7232 -0.8378 H 0 0 0 0 0 0 + -7.7035 -2.0273 0.7566 H 0 0 0 0 0 0 + -4.7892 0.8604 2.4550 H 0 0 0 0 0 0 + -3.1850 1.0512 1.8736 H 0 0 0 0 0 0 + -3.5090 -0.1954 -4.8727 H 0 0 0 0 0 0 + -3.7528 1.0127 -3.6016 H 0 0 0 0 0 0 + -5.0763 -0.0688 -4.0563 H 0 0 0 0 0 0 + -3.7507 -2.0366 -3.2535 H 0 0 0 0 0 0 + -2.4327 -0.9944 -2.7812 H 0 0 0 0 0 0 + 1.0704 -0.8389 -0.3261 H 0 0 0 0 0 0 + 4.2693 0.5477 2.1312 H 0 0 0 0 0 0 + 2.9406 -1.3609 -1.5111 H 0 0 0 0 0 0 + 6.7913 -1.7115 4.2991 H 0 0 0 0 0 0 + 6.2273 -2.9234 3.1367 H 0 0 0 0 0 0 + 5.0699 -1.7624 3.8773 H 0 0 0 0 0 0 + 8.7001 -2.9306 -0.1974 H 0 0 0 0 0 0 + 8.1664 -1.3214 0.3178 H 0 0 0 0 0 0 + 7.6123 -2.0087 -1.2502 H 0 0 0 0 0 0 + 4.5809 -5.0885 -1.9653 H 0 0 0 0 0 0 + 4.5993 -4.6519 -0.2507 H 0 0 0 0 0 0 + 6.1157 -4.6225 -1.2277 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 33 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 16 17 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 43 1 0 0 0 + 17 44 1 0 0 0 + 18 19 1 0 0 0 + 18 45 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 46 1 0 0 0 + 23 24 2 0 0 0 + 23 27 1 0 0 0 + 24 25 1 0 0 0 + 24 29 1 0 0 0 + 25 26 2 0 0 0 + 25 31 1 0 0 0 + 26 47 1 0 0 0 + 27 28 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 1 0 0 0 + 30 51 1 0 0 0 + 30 52 1 0 0 0 + 30 53 1 0 0 0 + 31 32 1 0 0 0 + 32 54 1 0 0 0 + 32 55 1 0 0 0 + 32 56 1 0 0 0 +M END +> <Name> +2-23b + +> <Family> +A + +> <PC_uM> +1.300000 + +> <TG_uM> +0.080000 + +> <RL_uM> +0.990000 + +> <set> +1 + +$$$$ +2-24a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 + -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 + -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 + -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 + -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 + -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 + -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 + -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 + 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 + 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 + -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 + -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 + -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 + -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 + 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 + -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 + -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 + 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 + 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 + 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 + 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 + 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 + 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 + 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 + 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 + -0.3044 -1.2385 0.2817 H 0 0 0 0 0 0 + -0.3487 2.5519 -2.9137 H 0 0 0 0 0 0 + -2.4706 1.5738 -2.1590 H 0 0 0 0 0 0 + -6.7083 -2.9568 0.3368 H 0 0 0 0 0 0 + -6.8480 -1.7135 1.5656 H 0 0 0 0 0 0 + -3.7507 1.4327 2.0557 H 0 0 0 0 0 0 + -2.1593 1.3129 1.4231 H 0 0 0 0 0 0 + -2.7331 -2.3549 -4.3707 H 0 0 0 0 0 0 + -2.9184 -0.7441 -3.6593 H 0 0 0 0 0 0 + -4.2775 -1.8759 -3.6461 H 0 0 0 0 0 0 + -2.9839 -3.4236 -2.1649 H 0 0 0 0 0 0 + -1.6275 -2.3257 -2.1490 H 0 0 0 0 0 0 + 2.0431 -1.3566 0.0209 H 0 0 0 0 0 0 + 2.2229 0.7250 1.5125 H 0 0 0 0 0 0 + 3.1559 1.4100 0.1894 H 0 0 0 0 0 0 + 5.1883 0.0980 -0.7167 H 0 0 0 0 0 0 + 7.2108 -1.1190 0.0294 H 0 0 0 0 0 0 + 7.2629 -2.1986 2.2647 H 0 0 0 0 0 0 + 5.2817 -2.0643 3.7541 H 0 0 0 0 0 0 + 3.2553 -0.8528 3.0244 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 19 20 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 41 1 0 0 0 + 22 23 2 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 23 43 1 0 0 0 + 24 25 2 0 0 0 + 24 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +2-24a + +> <Family> +A + +> <PC_uM> +0.120000 + +> <TG_uM> +0.070000 + +> <RL_uM> +0.630000 + +> <set> +1 + +$$$$ +2-24b + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 60 62 0 0 0 0 0 0 0 0999 V2000 + -5.2889 -1.5222 1.5883 N 0 0 0 0 0 0 + -5.9828 -1.9058 0.5181 C 0 0 0 0 0 0 + -5.6048 -1.6851 -0.7401 N 0 0 0 0 0 0 + -4.4376 -1.0218 -0.9421 C 0 0 0 0 0 0 + -3.6364 -0.5767 0.1087 C 0 0 0 0 0 0 + -4.1242 -0.8813 1.3806 C 0 0 0 0 0 0 + -2.3734 0.1488 -0.0945 C 0 0 0 0 0 0 + -1.1732 -0.5503 -0.3271 C 0 0 0 0 0 0 + 0.0518 0.1138 -0.5286 C 0 0 0 0 0 0 + 0.0441 1.5241 -0.4924 C 0 0 0 0 0 0 + -1.1366 2.2326 -0.2544 C 0 0 0 0 0 0 + -2.3361 1.5484 -0.0548 C 0 0 0 0 0 0 + -7.1557 -2.5651 0.7200 N 0 0 0 0 0 0 + -3.4706 -0.4772 2.5311 N 0 0 0 0 0 0 + 1.5018 2.4404 -0.6942 Cl 0 0 0 0 0 0 + -4.6852 0.5349 -2.9014 C 0 0 0 0 0 0 + -4.0943 -0.7720 -2.3926 C 0 0 0 0 0 0 + 1.2272 -0.6102 -0.7787 N 0 0 0 0 0 0 + 1.5252 -1.7514 0.0961 C 0 0 0 0 0 0 + 3.0154 -1.8489 0.3554 C 0 0 0 0 0 0 + 3.7651 -2.9266 -0.1549 C 0 0 0 0 0 0 + 5.1424 -3.0182 0.0783 C 0 0 0 0 0 0 + 5.7725 -2.0114 0.8268 C 0 0 0 0 0 0 + 5.0262 -0.9613 1.3715 C 0 0 0 0 0 0 + 3.6609 -0.8627 1.1164 C 0 0 0 0 0 0 + 1.5591 -0.7478 -2.1982 C 0 0 0 0 0 0 + 5.6332 0.0215 2.1101 O 0 0 0 0 0 0 + 5.5928 -0.3235 3.4995 C 0 0 0 0 0 0 + 7.1202 -2.0980 1.0883 O 0 0 0 0 0 0 + 7.8529 -1.3532 0.1094 C 0 0 0 0 0 0 + 5.9532 -4.0279 -0.3737 O 0 0 0 0 0 0 + 5.3354 -5.0756 -1.1181 C 0 0 0 0 0 0 + -1.2025 -1.6393 -0.3675 H 0 0 0 0 0 0 + -1.1299 3.3197 -0.2150 H 0 0 0 0 0 0 + -3.2449 2.1191 0.1343 H 0 0 0 0 0 0 + -7.7019 -2.8655 -0.0734 H 0 0 0 0 0 0 + -7.4731 -2.7459 1.6605 H 0 0 0 0 0 0 + -3.9017 -0.7584 3.4055 H 0 0 0 0 0 0 + -2.4566 -0.4510 2.5308 H 0 0 0 0 0 0 + -4.4371 0.6759 -3.9578 H 0 0 0 0 0 0 + -4.3000 1.3956 -2.3462 H 0 0 0 0 0 0 + -5.7765 0.5377 -2.8065 H 0 0 0 0 0 0 + -4.4955 -1.5982 -2.9932 H 0 0 0 0 0 0 + -3.0122 -0.7893 -2.5554 H 0 0 0 0 0 0 + 1.1431 -2.6793 -0.3479 H 0 0 0 0 0 0 + 1.0351 -1.6457 1.0740 H 0 0 0 0 0 0 + 3.2438 -3.6808 -0.7402 H 0 0 0 0 0 0 + 3.0933 -0.0207 1.5093 H 0 0 0 0 0 0 + 2.5877 -1.0992 -2.3262 H 0 0 0 0 0 0 + 1.4787 0.2050 -2.7319 H 0 0 0 0 0 0 + 0.8905 -1.4696 -2.6809 H 0 0 0 0 0 0 + 6.1161 0.4617 4.0531 H 0 0 0 0 0 0 + 6.1052 -1.2731 3.6895 H 0 0 0 0 0 0 + 4.5604 -0.3666 3.8633 H 0 0 0 0 0 0 + 8.9185 -1.5089 0.3024 H 0 0 0 0 0 0 + 7.6462 -0.2809 0.1934 H 0 0 0 0 0 0 + 7.6368 -1.7050 -0.9054 H 0 0 0 0 0 0 + 6.1138 -5.7972 -1.3838 H 0 0 0 0 0 0 + 4.9026 -4.6934 -2.0482 H 0 0 0 0 0 0 + 4.5867 -5.5990 -0.5146 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 33 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 16 17 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 43 1 0 0 0 + 17 44 1 0 0 0 + 18 19 1 0 0 0 + 18 26 1 0 0 0 + 19 20 1 0 0 0 + 19 45 1 0 0 0 + 19 46 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 47 1 0 0 0 + 22 23 2 0 0 0 + 22 31 1 0 0 0 + 23 24 1 0 0 0 + 23 29 1 0 0 0 + 24 25 2 0 0 0 + 24 27 1 0 0 0 + 25 48 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 + 27 28 1 0 0 0 + 28 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 + 29 30 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 30 57 1 0 0 0 + 31 32 1 0 0 0 + 32 58 1 0 0 0 + 32 59 1 0 0 0 + 32 60 1 0 0 0 +M END +> <Name> +2-24b + +> <Family> +A + +> <PC_uM> +1.070000 + +> <TG_uM> +0.020000 + +> <RL_uM> +0.090000 + +> <set> +2 + +$$$$ +3-5-benzoprim + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.5220 -0.6868 -0.6191 N 0 0 0 0 0 0 + -5.7211 -1.8457 0.0067 C 0 0 0 0 0 0 + -4.7595 -2.5556 0.5952 N 0 0 0 0 0 0 + -3.4959 -2.0617 0.5562 C 0 0 0 0 0 0 + -3.1800 -0.8576 -0.0717 C 0 0 0 0 0 0 + -4.2643 -0.2115 -0.6680 C 0 0 0 0 0 0 + -1.8183 -0.3059 -0.1133 C 0 0 0 0 0 0 + -0.9048 -0.7062 -1.0931 C 0 0 0 0 0 0 + 0.3983 -0.1650 -1.1186 C 0 0 0 0 0 0 + 0.8533 0.7869 -0.1906 C 0 0 0 0 0 0 + -0.0949 1.1707 0.7788 C 0 0 0 0 0 0 + -1.3959 0.6445 0.8204 C 0 0 0 0 0 0 + -6.9882 -2.3381 0.0517 N 0 0 0 0 0 0 + -4.1315 1.0139 -1.2962 N 0 0 0 0 0 0 + 2.0888 1.3974 -0.1012 N 0 0 0 0 0 0 + -2.3476 -2.5228 2.7459 C 0 0 0 0 0 0 + -2.4663 -2.9012 1.2767 C 0 0 0 0 0 0 + 3.2528 1.2319 -0.9535 C 0 0 0 0 0 0 + 4.3689 2.1332 -0.4717 C 0 0 0 0 0 0 + 5.2963 1.6757 0.4765 C 0 0 0 0 0 0 + 6.3155 2.5140 0.9326 C 0 0 0 0 0 0 + 6.4136 3.8189 0.4527 C 0 0 0 0 0 0 + 5.4907 4.2892 -0.4800 C 0 0 0 0 0 0 + 4.4707 3.4528 -0.9375 C 0 0 0 0 0 0 + 1.2426 -0.6683 -2.1762 N 0 3 0 0 0 0 + 1.9199 -1.6842 -1.9379 O 0 0 0 0 0 0 + 1.2137 -0.0738 -3.2685 O 0 5 0 0 0 0 + -1.2001 -1.4413 -1.8415 H 0 0 0 0 0 0 + 0.1723 1.9088 1.5365 H 0 0 0 0 0 0 + -2.0767 0.9927 1.5972 H 0 0 0 0 0 0 + -7.1672 -3.2122 0.5231 H 0 0 0 0 0 0 + -7.7407 -1.8237 -0.3811 H 0 0 0 0 0 0 + -4.9790 1.3940 -1.7052 H 0 0 0 0 0 0 + -3.2743 1.2151 -1.7995 H 0 0 0 0 0 0 + 2.2201 2.0603 0.6637 H 0 0 0 0 0 0 + -1.6160 -3.1670 3.2437 H 0 0 0 0 0 0 + -3.3070 -2.6380 3.2618 H 0 0 0 0 0 0 + -2.0243 -1.4851 2.8704 H 0 0 0 0 0 0 + -1.4889 -2.8395 0.7879 H 0 0 0 0 0 0 + -2.7646 -3.9551 1.2061 H 0 0 0 0 0 0 + 3.0146 1.4905 -1.9910 H 0 0 0 0 0 0 + 3.6024 0.1939 -0.9349 H 0 0 0 0 0 0 + 5.2269 0.6607 0.8664 H 0 0 0 0 0 0 + 7.0324 2.1486 1.6659 H 0 0 0 0 0 0 + 7.2081 4.4720 0.8096 H 0 0 0 0 0 0 + 5.5631 5.3105 -0.8501 H 0 0 0 0 0 0 + 3.7511 3.8362 -1.6603 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 18 1 0 0 0 + 15 35 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 1 0 0 0 + 18 41 1 0 0 0 + 18 42 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 22 45 1 0 0 0 + 23 24 2 0 0 0 + 23 46 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-5-benzoprim + +> <Family> +A + +> <PC_uM> +1.030000 + +> <TG_uM> +0.019000 + +> <RL_uM> +0.025000 + +> <set> +0 + +$$$$ +3-6-MBP + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -5.4082 -1.1458 -0.3352 N 0 0 0 0 0 0 + -5.3442 -2.4569 -0.1069 C 0 0 0 0 0 0 + -4.2140 -3.1247 0.1198 N 0 0 0 0 0 0 + -3.0538 -2.4204 0.1227 C 0 0 0 0 0 0 + -3.0103 -1.0456 -0.1049 C 0 0 0 0 0 0 + -4.2523 -0.4573 -0.3484 C 0 0 0 0 0 0 + -1.7623 -0.2688 -0.1000 C 0 0 0 0 0 0 + -1.0189 -0.0931 -1.2742 C 0 0 0 0 0 0 + 0.1610 0.6663 -1.2425 C 0 0 0 0 0 0 + 0.6557 1.2624 -0.0710 C 0 0 0 0 0 0 + -0.1029 1.0746 1.0941 C 0 0 0 0 0 0 + -1.2914 0.3288 1.0794 C 0 0 0 0 0 0 + -6.5077 -3.1615 -0.0994 N 0 0 0 0 0 0 + -4.3908 0.9051 -0.5478 N 0 0 0 0 0 0 + 1.8353 2.0223 -0.0469 N 0 0 0 0 0 0 + -1.5571 -3.3554 1.9148 C 0 0 0 0 0 0 + -1.8179 -3.2373 0.4201 C 0 0 0 0 0 0 + 2.9113 1.4792 0.8043 C 0 0 0 0 0 0 + 4.2722 1.9667 0.3513 C 0 0 0 0 0 0 + 5.0526 2.7839 1.1835 C 0 0 0 0 0 0 + 6.3086 3.2275 0.7648 C 0 0 0 0 0 0 + 6.7985 2.8592 -0.4869 C 0 0 0 0 0 0 + 6.0352 2.0457 -1.3216 C 0 0 0 0 0 0 + 4.7794 1.6003 -0.9051 C 0 0 0 0 0 0 + 0.8809 0.8200 -2.4864 N 0 3 0 0 0 0 + 1.6889 -0.0744 -2.7969 O 0 0 0 0 0 0 + 0.6146 1.8127 -3.1885 O 0 5 0 0 0 0 + 1.6027 3.4699 0.0250 C 0 0 0 0 0 0 + -1.3551 -0.5388 -2.2089 H 0 0 0 0 0 0 + 0.2170 1.5192 2.0357 H 0 0 0 0 0 0 + -1.8526 0.2226 2.0081 H 0 0 0 0 0 0 + -6.4888 -4.1544 0.0811 H 0 0 0 0 0 0 + -7.3828 -2.6844 -0.2568 H 0 0 0 0 0 0 + -5.3355 1.2311 -0.7230 H 0 0 0 0 0 0 + -3.6568 1.4062 -1.0367 H 0 0 0 0 0 0 + -0.6676 -3.9676 2.0961 H 0 0 0 0 0 0 + -2.4023 -3.8275 2.4266 H 0 0 0 0 0 0 + -1.3943 -2.3762 2.3749 H 0 0 0 0 0 0 + -0.9383 -2.8286 -0.0880 H 0 0 0 0 0 0 + -1.9572 -4.2429 0.0041 H 0 0 0 0 0 0 + 2.9265 0.3821 0.7545 H 0 0 0 0 0 0 + 2.7357 1.7484 1.8535 H 0 0 0 0 0 0 + 4.6859 3.0818 2.1653 H 0 0 0 0 0 0 + 6.9061 3.8607 1.4177 H 0 0 0 0 0 0 + 7.7773 3.2069 -0.8126 H 0 0 0 0 0 0 + 6.4168 1.7571 -2.2991 H 0 0 0 0 0 0 + 4.1912 0.9652 -1.5662 H 0 0 0 0 0 0 + 2.5233 4.0234 -0.1837 H 0 0 0 0 0 0 + 1.2455 3.7632 1.0187 H 0 0 0 0 0 0 + 0.8644 3.7865 -0.7207 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 18 1 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 1 0 0 0 + 18 41 1 0 0 0 + 18 42 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 22 45 1 0 0 0 + 23 24 2 0 0 0 + 23 46 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-6-MBP + +> <Family> +A + +> <PC_uM> +1.600000 + +> <TG_uM> +0.091000 + +> <RL_uM> +0.003200 + +> <set> +0 + +$$$$ +3-8 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 33 0 0 0 0 0 0 0 0999 V2000 + -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 + -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 + -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 + -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 + -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 + -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 + 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 + 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 + 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 + 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 + 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 + 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 + -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 + -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 + 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 + -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 + 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 + 3.6950 1.4011 1.7685 N 0 3 0 0 0 0 + 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 + 4.2739 0.3241 1.9978 O 0 5 0 0 0 0 + 1.3016 0.2879 1.8605 H 0 0 0 0 0 0 + 2.2640 2.5488 -2.4680 H 0 0 0 0 0 0 + 0.0980 1.4466 -2.1221 H 0 0 0 0 0 0 + -4.4873 -2.6814 0.3569 H 0 0 0 0 0 0 + -5.1652 -1.1775 0.9515 H 0 0 0 0 0 0 + -0.9946 2.5204 1.2893 H 0 0 0 0 0 0 + -2.7100 2.5123 1.2745 H 0 0 0 0 0 0 + 0.6299 -4.0772 -1.4705 H 0 0 0 0 0 0 + -1.0357 -3.5866 -1.8181 H 0 0 0 0 0 0 + -0.5708 -4.0495 -0.1694 H 0 0 0 0 0 0 + 0.9768 -2.0965 -0.0567 H 0 0 0 0 0 0 + 0.5133 -1.6341 -1.7061 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 +M CHG 2 18 1 20 -1 +M END +> <Name> +3-8 + +> <Family> +A + +> <PC_uM> +0.850000 + +> <TG_uM> +0.013000 + +> <RL_uM> +0.015000 + +> <set> +0 + +$$$$ +3-9 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -6.5233 -0.3049 0.9380 N 0 0 0 0 0 0 + -6.8242 -1.4273 0.2871 C 0 0 0 0 0 0 + -5.9398 -2.1718 -0.3758 N 0 0 0 0 0 0 + -4.6500 -1.7560 -0.3962 C 0 0 0 0 0 0 + -4.2305 -0.5966 0.2579 C 0 0 0 0 0 0 + -5.2385 0.0925 0.9338 C 0 0 0 0 0 0 + -2.8354 -0.1340 0.2411 C 0 0 0 0 0 0 + -1.8934 -0.6418 1.1407 C 0 0 0 0 0 0 + -0.5591 -0.1841 1.1109 C 0 0 0 0 0 0 + -0.1001 0.7882 0.2063 C 0 0 0 0 0 0 + -1.0758 1.2759 -0.6864 C 0 0 0 0 0 0 + -2.4078 0.8311 -0.6749 C 0 0 0 0 0 0 + -8.1191 -1.8428 0.2970 N 0 0 0 0 0 0 + -4.9959 1.2839 1.5936 N 0 0 0 0 0 0 + 1.1585 1.3445 0.0882 N 0 0 0 0 0 0 + -4.2852 -3.8035 -1.8910 C 0 0 0 0 0 0 + -3.6650 -2.6151 -1.1648 C 0 0 0 0 0 0 + 2.3363 1.1186 0.9066 C 0 0 0 0 0 0 + 3.4392 2.0625 0.4762 C 0 0 0 0 0 0 + 3.5489 3.3355 1.0545 C 0 0 0 0 0 0 + 4.5494 4.2216 0.6428 C 0 0 0 0 0 0 + 5.4506 3.8491 -0.3620 C 0 0 0 0 0 0 + 5.3397 2.5820 -0.9487 C 0 0 0 0 0 0 + 4.3392 1.6969 -0.5348 C 0 0 0 0 0 0 + 0.3167 -0.8072 2.0753 N 0 3 0 0 0 0 + 0.3457 -0.3256 3.2220 O 0 0 0 0 0 0 + 0.9604 -1.8062 1.7079 O 0 5 0 0 0 0 + 6.5260 4.7602 -0.8371 C 0 0 0 0 0 0 + 7.3369 4.5065 -1.7125 O 0 0 0 0 0 0 + 6.5246 5.9402 -0.1881 O 0 0 0 0 0 0 + -2.1908 -1.3955 1.8692 H 0 0 0 0 0 0 + -0.8075 2.0366 -1.4208 H 0 0 0 0 0 0 + -3.1087 1.2572 -1.3923 H 0 0 0 0 0 0 + -8.3750 -2.6910 -0.1856 H 0 0 0 0 0 0 + -8.8131 -1.3032 0.7919 H 0 0 0 0 0 0 + -4.0997 1.4176 2.0492 H 0 0 0 0 0 0 + -5.7932 1.6985 2.0651 H 0 0 0 0 0 0 + 1.2980 2.0063 -0.6761 H 0 0 0 0 0 0 + -3.5102 -4.3660 -2.4216 H 0 0 0 0 0 0 + -5.0283 -3.4758 -2.6261 H 0 0 0 0 0 0 + -4.7760 -4.4868 -1.1893 H 0 0 0 0 0 0 + -2.9109 -2.9962 -0.4666 H 0 0 0 0 0 0 + -3.1552 -1.9921 -1.9088 H 0 0 0 0 0 0 + 2.6870 0.0861 0.8051 H 0 0 0 0 0 0 + 2.1158 1.2992 1.9646 H 0 0 0 0 0 0 + 2.8493 3.6462 1.8301 H 0 0 0 0 0 0 + 4.6088 5.2007 1.1133 H 0 0 0 0 0 0 + 6.0278 2.2746 -1.7342 H 0 0 0 0 0 0 + 4.2632 0.7198 -1.0111 H 0 0 0 0 0 0 + 7.2656 6.4680 -0.5722 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 18 1 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 1 0 0 0 + 18 44 1 0 0 0 + 18 45 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 46 1 0 0 0 + 21 22 2 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 50 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-9 + +> <Family> +A + +> <PC_uM> +0.270000 + +> <TG_uM> +0.001800 + +> <RL_uM> +0.002900 + +> <set> +1 + +$$$$ +3-10 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -6.3732 -1.2536 0.7238 N 0 0 0 0 0 0 + -6.2800 -2.5485 0.4248 C 0 0 0 0 0 0 + -5.1510 -3.1563 0.0619 N 0 0 0 0 0 0 + -4.0232 -2.4078 -0.0106 C 0 0 0 0 0 0 + -4.0133 -1.0439 0.2852 C 0 0 0 0 0 0 + -5.2484 -0.5183 0.6678 C 0 0 0 0 0 0 + -2.7969 -0.2220 0.2030 C 0 0 0 0 0 0 + -2.0011 0.0016 1.3329 C 0 0 0 0 0 0 + -0.8443 0.7890 1.2225 C 0 0 0 0 0 0 + -0.4272 1.3744 0.0150 C 0 0 0 0 0 0 + -1.2401 1.1391 -1.1041 C 0 0 0 0 0 0 + -2.4020 0.3577 -1.0127 C 0 0 0 0 0 0 + -7.4095 -3.3032 0.4934 N 0 0 0 0 0 0 + -5.4193 0.8266 0.9431 N 0 0 0 0 0 0 + 0.7148 2.1825 -0.0803 N 0 0 0 0 0 0 + -2.9176 -4.6140 -0.6983 C 0 0 0 0 0 0 + -2.7540 -3.1210 -0.4360 C 0 0 0 0 0 0 + 1.6907 1.8090 -1.1210 C 0 0 0 0 0 0 + 3.0865 2.2703 -0.7519 C 0 0 0 0 0 0 + 3.7198 1.7795 0.4002 C 0 0 0 0 0 0 + 5.0071 2.2049 0.7441 C 0 0 0 0 0 0 + 5.6829 3.1264 -0.0650 C 0 0 0 0 0 0 + 5.0586 3.6138 -1.2201 C 0 0 0 0 0 0 + 3.7712 3.1881 -1.5612 C 0 0 0 0 0 0 + -0.0514 0.9657 2.4186 N 0 3 0 0 0 0 + -0.3875 1.8721 3.2025 O 0 0 0 0 0 0 + 0.8887 0.1729 2.6094 O 0 5 0 0 0 0 + 7.0503 3.6114 0.2594 C 0 0 0 0 0 0 + 7.6978 4.4062 -0.4028 O 0 0 0 0 0 0 + 7.5308 3.0756 1.3972 O 0 0 0 0 0 0 + 0.4359 3.6146 0.0812 C 0 0 0 0 0 0 + -2.2747 -0.4329 2.2931 H 0 0 0 0 0 0 + -0.9907 1.5773 -2.0693 H 0 0 0 0 0 0 + -3.0036 0.2098 -1.9096 H 0 0 0 0 0 0 + -7.3646 -4.2876 0.2762 H 0 0 0 0 0 0 + -8.2814 -2.8768 0.7695 H 0 0 0 0 0 0 + -4.6645 1.3360 1.3890 H 0 0 0 0 0 0 + -6.3558 1.1041 1.2187 H 0 0 0 0 0 0 + -1.9591 -5.0516 -0.9957 H 0 0 0 0 0 0 + -3.6364 -4.7995 -1.5037 H 0 0 0 0 0 0 + -3.2645 -5.1395 0.1977 H 0 0 0 0 0 0 + -1.9970 -2.9938 0.3468 H 0 0 0 0 0 0 + -2.3762 -2.6542 -1.3531 H 0 0 0 0 0 0 + 1.3890 2.2297 -2.0885 H 0 0 0 0 0 0 + 1.7312 0.7179 -1.2431 H 0 0 0 0 0 0 + 3.2058 1.0637 1.0406 H 0 0 0 0 0 0 + 5.4681 1.8087 1.6464 H 0 0 0 0 0 0 + 5.5683 4.3290 -1.8635 H 0 0 0 0 0 0 + 3.3056 3.5823 -2.4641 H 0 0 0 0 0 0 + 8.4328 3.4577 1.5223 H 0 0 0 0 0 0 + 1.3625 4.1808 0.2190 H 0 0 0 0 0 0 + -0.1848 3.8013 0.9648 H 0 0 0 0 0 0 + -0.0816 4.0140 -0.7984 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 15 18 1 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 1 0 0 0 + 18 44 1 0 0 0 + 18 45 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 46 1 0 0 0 + 21 22 2 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 50 1 0 0 0 + 31 51 1 0 0 0 + 31 52 1 0 0 0 + 31 53 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-10 + +> <Family> +A + +> <PC_uM> +0.270000 + +> <TG_uM> +0.003100 + +> <RL_uM> +0.003800 + +> <set> +0 + +$$$$ +3-14 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -6.8632 -1.6965 0.7747 N 0 0 0 0 0 0 + -6.7839 -2.9921 0.4765 C 0 0 0 0 0 0 + -5.6672 -3.6059 0.0870 N 0 0 0 0 0 0 + -4.5375 -2.8634 -0.0146 C 0 0 0 0 0 0 + -4.5135 -1.4993 0.2785 C 0 0 0 0 0 0 + -5.7363 -0.9672 0.6898 C 0 0 0 0 0 0 + -3.2951 -0.6834 0.1676 C 0 0 0 0 0 0 + -2.4726 -0.4643 1.2790 C 0 0 0 0 0 0 + -1.3180 0.3228 1.1444 C 0 0 0 0 0 0 + -0.9295 0.9140 -0.0703 C 0 0 0 0 0 0 + -1.7666 0.6795 -1.1718 C 0 0 0 0 0 0 + -2.9268 -0.1021 -1.0559 C 0 0 0 0 0 0 + -7.9150 -3.7412 0.5752 N 0 0 0 0 0 0 + -5.8933 0.3786 0.9692 N 0 0 0 0 0 0 + 0.2025 1.7341 -0.1860 N 0 0 0 0 0 0 + -3.4584 -5.0749 -0.7252 C 0 0 0 0 0 0 + -3.2815 -3.5832 -0.4663 C 0 0 0 0 0 0 + 1.1566 1.3829 -1.2548 C 0 0 0 0 0 0 + 2.5518 1.8793 -0.9302 C 0 0 0 0 0 0 + 3.2267 1.4184 0.2107 C 0 0 0 0 0 0 + 4.5119 1.8783 0.5162 C 0 0 0 0 0 0 + 5.1418 2.8087 -0.3186 C 0 0 0 0 0 0 + 4.4827 3.2545 -1.4711 C 0 0 0 0 0 0 + 3.1966 2.7964 -1.7725 C 0 0 0 0 0 0 + -0.4995 0.4962 2.3239 N 0 3 0 0 0 0 + -0.8495 1.3657 3.1427 O 0 0 0 0 0 0 + 0.4754 -0.2639 2.4675 O 0 5 0 0 0 0 + 6.5125 3.3255 -0.0362 C 0 0 0 0 0 0 + 7.2424 3.6885 -0.9561 O 0 0 0 0 0 0 + -0.0889 3.1613 -0.0014 C 0 0 0 0 0 0 + 6.8843 3.3953 1.2871 N 0 0 0 0 0 0 + 8.1777 3.8817 1.7020 C 0 0 0 0 0 0 + -2.7240 -0.9018 2.2438 H 0 0 0 0 0 0 + -1.5406 1.1222 -2.1408 H 0 0 0 0 0 0 + -3.5501 -0.2455 -1.9389 H 0 0 0 0 0 0 + -7.8797 -4.7262 0.3593 H 0 0 0 0 0 0 + -8.7782 -3.3104 0.8709 H 0 0 0 0 0 0 + -5.1264 0.8816 1.4018 H 0 0 0 0 0 0 + -6.8223 0.6596 1.2662 H 0 0 0 0 0 0 + -2.5075 -5.5175 -1.0393 H 0 0 0 0 0 0 + -4.1922 -5.2564 -1.5178 H 0 0 0 0 0 0 + -3.7922 -5.5988 0.1769 H 0 0 0 0 0 0 + -2.5079 -3.4603 0.3009 H 0 0 0 0 0 0 + -2.9201 -3.1182 -1.3909 H 0 0 0 0 0 0 + 0.8160 1.7938 -2.2132 H 0 0 0 0 0 0 + 1.2202 0.2930 -1.3760 H 0 0 0 0 0 0 + 2.7481 0.6957 0.8711 H 0 0 0 0 0 0 + 5.0097 1.4830 1.3985 H 0 0 0 0 0 0 + 4.9617 3.9699 -2.1373 H 0 0 0 0 0 0 + 2.7013 3.1654 -2.6699 H 0 0 0 0 0 0 + 0.8337 3.7375 0.1195 H 0 0 0 0 0 0 + -0.6889 3.3300 0.9000 H 0 0 0 0 0 0 + -0.6336 3.5632 -0.8631 H 0 0 0 0 0 0 + 6.2101 3.1784 2.0156 H 0 0 0 0 0 0 + 8.3426 3.5943 2.7430 H 0 0 0 0 0 0 + 8.1877 4.9709 1.6103 H 0 0 0 0 0 0 + 8.9581 3.4553 1.0663 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 33 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 15 18 1 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 43 1 0 0 0 + 17 44 1 0 0 0 + 18 19 1 0 0 0 + 18 45 1 0 0 0 + 18 46 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 47 1 0 0 0 + 21 22 2 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 49 1 0 0 0 + 24 50 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 31 1 0 0 0 + 30 51 1 0 0 0 + 30 52 1 0 0 0 + 30 53 1 0 0 0 + 31 32 1 0 0 0 + 31 54 1 0 0 0 + 32 55 1 0 0 0 + 32 56 1 0 0 0 + 32 57 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-14 + +> <Family> +A + +> <PC_uM> +0.460000 + +> <TG_uM> +0.007400 + +> <RL_uM> +0.006800 + +> <set> +0 + +$$$$ +3-17 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 64 67 0 0 0 0 0 0 0 0999 V2000 + -7.3797 -2.6040 0.7890 N 0 0 0 0 0 0 + -7.2667 -3.8957 0.4841 C 0 0 0 0 0 0 + -6.1437 -4.4720 0.0573 N 0 0 0 0 0 0 + -5.0440 -3.6920 -0.0805 C 0 0 0 0 0 0 + -5.0569 -2.3280 0.2138 C 0 0 0 0 0 0 + -6.2816 -1.8371 0.6683 C 0 0 0 0 0 0 + -3.8735 -1.4699 0.0578 C 0 0 0 0 0 0 + -3.0037 -1.2410 1.1309 C 0 0 0 0 0 0 + -1.8851 -0.4130 0.9512 C 0 0 0 0 0 0 + -1.5811 0.2093 -0.2705 C 0 0 0 0 0 0 + -2.4625 -0.0363 -1.3338 C 0 0 0 0 0 0 + -3.5886 -0.8569 -1.1728 C 0 0 0 0 0 0 + -8.3692 -4.6814 0.6154 N 0 0 0 0 0 0 + -6.4737 -0.4977 0.9551 N 0 0 0 0 0 0 + -0.4579 1.0338 -0.4414 N 0 0 0 0 0 0 + -3.9243 -5.8598 -0.8598 C 0 0 0 0 0 0 + -3.7802 -4.3692 -0.5746 C 0 0 0 0 0 0 + 0.6305 0.4159 -1.2243 C 0 0 0 0 0 0 + 1.9574 1.1033 -0.9740 C 0 0 0 0 0 0 + 2.5484 1.0770 0.2977 C 0 0 0 0 0 0 + 3.7691 1.7175 0.5294 C 0 0 0 0 0 0 + 4.4205 2.3912 -0.5099 C 0 0 0 0 0 0 + 3.8406 2.4155 -1.7834 C 0 0 0 0 0 0 + 2.6186 1.7753 -2.0127 C 0 0 0 0 0 0 + -1.0287 -0.2030 2.0959 N 0 3 0 0 0 0 + -1.2915 0.7557 2.8449 O 0 0 0 0 0 0 + -0.1086 -1.0196 2.2821 O 0 5 0 0 0 0 + 5.7030 3.0659 -0.2333 C 0 0 0 0 0 0 + -0.7769 2.4356 -0.7369 C 0 0 0 0 0 0 + 6.3122 3.1128 0.9121 N 0 0 0 0 0 0 + 7.4820 3.9812 0.6468 C 0 0 0 0 0 0 + 7.5697 4.0422 -0.8727 C 0 0 0 0 0 0 + 6.2607 3.6792 -1.3052 O 0 0 0 0 0 0 + 8.7266 3.3607 1.2709 C 0 0 0 0 0 0 + 7.2020 5.3570 1.2589 C 0 0 0 0 0 0 + -3.1935 -1.6984 2.1004 H 0 0 0 0 0 0 + -2.2856 0.4120 -2.3105 H 0 0 0 0 0 0 + -4.2485 -1.0132 -2.0267 H 0 0 0 0 0 0 + -8.3116 -5.6626 0.3875 H 0 0 0 0 0 0 + -9.2369 -4.2778 0.9348 H 0 0 0 0 0 0 + -5.7087 0.0328 1.3569 H 0 0 0 0 0 0 + -7.4000 -0.2463 1.2846 H 0 0 0 0 0 0 + -2.9726 -6.2692 -1.2137 H 0 0 0 0 0 0 + -4.6782 -6.0452 -1.6325 H 0 0 0 0 0 0 + -4.2143 -6.4116 0.0409 H 0 0 0 0 0 0 + -2.9926 -4.2391 0.1770 H 0 0 0 0 0 0 + -3.4530 -3.8781 -1.4982 H 0 0 0 0 0 0 + 0.3823 0.4392 -2.2932 H 0 0 0 0 0 0 + 0.7526 -0.6407 -0.9500 H 0 0 0 0 0 0 + 2.0536 0.5605 1.1190 H 0 0 0 0 0 0 + 4.2026 1.6868 1.5275 H 0 0 0 0 0 0 + 4.3247 2.9311 -2.6102 H 0 0 0 0 0 0 + 2.1843 1.8100 -3.0116 H 0 0 0 0 0 0 + 0.1008 3.0732 -0.5916 H 0 0 0 0 0 0 + -1.5541 2.8098 -0.0603 H 0 0 0 0 0 0 + -1.1205 2.5574 -1.7701 H 0 0 0 0 0 0 + 8.2774 3.3196 -1.2939 H 0 0 0 0 0 0 + 7.8206 5.0382 -1.2507 H 0 0 0 0 0 0 + 9.6169 3.9627 1.0598 H 0 0 0 0 0 0 + 8.9014 2.3497 0.8857 H 0 0 0 0 0 0 + 8.6227 3.2759 2.3585 H 0 0 0 0 0 0 + 8.0349 6.0456 1.0800 H 0 0 0 0 0 0 + 7.0494 5.2819 2.3416 H 0 0 0 0 0 0 + 6.2960 5.8060 0.8357 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 37 1 0 0 0 + 12 38 1 0 0 0 + 13 39 1 0 0 0 + 13 40 1 0 0 0 + 14 41 1 0 0 0 + 14 42 1 0 0 0 + 15 18 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 17 46 1 0 0 0 + 17 47 1 0 0 0 + 18 19 1 0 0 0 + 18 48 1 0 0 0 + 18 49 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 50 1 0 0 0 + 21 22 2 0 0 0 + 21 51 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 52 1 0 0 0 + 24 53 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 30 2 0 0 0 + 28 33 1 0 0 0 + 29 54 1 0 0 0 + 29 55 1 0 0 0 + 29 56 1 0 0 0 + 30 31 1 0 0 0 + 31 32 1 0 0 0 + 31 34 1 0 0 0 + 31 35 1 0 0 0 + 32 33 1 0 0 0 + 32 57 1 0 0 0 + 32 58 1 0 0 0 + 34 59 1 0 0 0 + 34 60 1 0 0 0 + 34 61 1 0 0 0 + 35 62 1 0 0 0 + 35 63 1 0 0 0 + 35 64 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-17 + +> <Family> +A + +> <PC_uM> +0.950000 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.015000 + +> <set> +2 + +$$$$ +3-22 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 56 59 0 0 0 0 0 0 0 0999 V2000 + -6.9528 -0.4217 -0.4649 N 0 0 0 0 0 0 + -7.2343 -1.5705 0.1478 C 0 0 0 0 0 0 + -6.3243 -2.3642 0.7112 N 0 0 0 0 0 0 + -5.0261 -1.9776 0.6577 C 0 0 0 0 0 0 + -4.6259 -0.7933 0.0368 C 0 0 0 0 0 0 + -5.6619 -0.0500 -0.5301 C 0 0 0 0 0 0 + -3.2219 -0.3629 -0.0244 C 0 0 0 0 0 0 + -2.4155 -0.6869 -1.1194 C 0 0 0 0 0 0 + -1.0698 -0.2659 -1.1643 C 0 0 0 0 0 0 + -0.4648 0.4842 -0.1415 C 0 0 0 0 0 0 + -1.3060 0.7897 0.9475 C 0 0 0 0 0 0 + -2.6484 0.3821 1.0098 C 0 0 0 0 0 0 + -8.5358 -1.9617 0.2036 N 0 0 0 0 0 0 + -5.4396 1.1719 -1.1393 N 0 0 0 0 0 0 + 0.8249 0.9727 -0.0643 N 0 0 0 0 0 0 + -4.5895 -4.1784 1.8937 C 0 0 0 0 0 0 + -4.0112 -2.8911 1.3170 C 0 0 0 0 0 0 + 1.8828 0.9096 -1.0568 C 0 0 0 0 0 0 + 3.1008 1.6526 -0.5528 C 0 0 0 0 0 0 + 4.1231 0.9735 0.1224 C 0 0 0 0 0 0 + 5.2444 1.6623 0.5968 C 0 0 0 0 0 0 + 5.3644 3.0488 0.4186 C 0 0 0 0 0 0 + 4.3307 3.7262 -0.2495 C 0 0 0 0 0 0 + 3.2109 3.0385 -0.7252 C 0 0 0 0 0 0 + -0.3446 -0.6791 -2.3424 N 0 3 0 0 0 0 + 0.2665 -1.7612 -2.2924 O 0 0 0 0 0 0 + -0.4047 0.0573 -3.3431 O 0 5 0 0 0 0 + 6.5671 3.8312 0.9064 C 0 0 0 0 0 0 + 7.4132 3.0504 1.7689 O 0 0 0 0 0 0 + 8.7387 3.2877 1.2849 C 0 0 0 0 0 0 + 8.5378 3.5339 -0.1839 C 0 0 0 0 0 0 + 7.3246 4.2907 -0.2292 O 0 0 0 0 0 0 + -2.8285 -1.2686 -1.9431 H 0 0 0 0 0 0 + -0.9184 1.3719 1.7848 H 0 0 0 0 0 0 + -3.2401 0.6606 1.8817 H 0 0 0 0 0 0 + -8.7759 -2.8328 0.6530 H 0 0 0 0 0 0 + -9.2495 -1.3869 -0.2185 H 0 0 0 0 0 0 + -4.5778 1.3142 -1.6542 H 0 0 0 0 0 0 + -6.2605 1.6264 -1.5264 H 0 0 0 0 0 0 + 1.0811 1.4637 0.7930 H 0 0 0 0 0 0 + -3.7929 -4.7797 2.3437 H 0 0 0 0 0 0 + -5.0694 -4.7818 1.1156 H 0 0 0 0 0 0 + -5.3322 -3.9688 2.6709 H 0 0 0 0 0 0 + -3.5191 -2.3431 2.1290 H 0 0 0 0 0 0 + -3.2474 -3.1647 0.5798 H 0 0 0 0 0 0 + 1.5596 1.3667 -1.9987 H 0 0 0 0 0 0 + 2.1593 -0.1301 -1.2623 H 0 0 0 0 0 0 + 4.0541 -0.1022 0.2827 H 0 0 0 0 0 0 + 6.0238 1.0999 1.1096 H 0 0 0 0 0 0 + 4.3956 4.8033 -0.4058 H 0 0 0 0 0 0 + 2.4225 3.5919 -1.2348 H 0 0 0 0 0 0 + 6.2293 4.7061 1.4738 H 0 0 0 0 0 0 + 9.3860 2.4338 1.4986 H 0 0 0 0 0 0 + 9.1288 4.1765 1.7921 H 0 0 0 0 0 0 + 8.3756 2.5992 -0.7316 H 0 0 0 0 0 0 + 9.3561 4.0888 -0.6487 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 33 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 15 18 1 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 17 44 1 0 0 0 + 17 45 1 0 0 0 + 18 19 1 0 0 0 + 18 46 1 0 0 0 + 18 47 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 48 1 0 0 0 + 21 22 2 0 0 0 + 21 49 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 50 1 0 0 0 + 24 51 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 1 0 0 0 + 28 32 1 0 0 0 + 28 52 1 0 0 0 + 29 30 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 32 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-22 + +> <Family> +A + +> <PC_uM> +0.930000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.016000 + +> <set> +1 + +$$$$ +3-25 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -6.5290 -0.2867 0.9937 N 0 0 0 0 0 0 + -6.8684 -1.3744 0.3041 C 0 0 0 0 0 0 + -6.0133 -2.1142 -0.4009 N 0 0 0 0 0 0 + -4.7131 -1.7316 -0.4237 C 0 0 0 0 0 0 + -4.2529 -0.6131 0.2727 C 0 0 0 0 0 0 + -5.2338 0.0752 0.9885 C 0 0 0 0 0 0 + -2.8464 -0.1844 0.2541 C 0 0 0 0 0 0 + -1.9088 -0.7308 1.1355 C 0 0 0 0 0 0 + -0.5650 -0.2993 1.1063 C 0 0 0 0 0 0 + -0.0916 0.6802 0.2170 C 0 0 0 0 0 0 + -1.0629 1.2067 -0.6576 C 0 0 0 0 0 0 + -2.4035 0.7902 -0.6447 C 0 0 0 0 0 0 + -8.1736 -1.7571 0.3168 N 0 0 0 0 0 0 + -4.9511 1.2324 1.6916 N 0 0 0 0 0 0 + 1.1752 1.2179 0.1038 N 0 0 0 0 0 0 + -4.4263 -3.7248 -2.0070 C 0 0 0 0 0 0 + -3.7646 -2.5795 -1.2486 C 0 0 0 0 0 0 + 2.3483 0.9728 0.9234 C 0 0 0 0 0 0 + 3.4559 1.9216 0.5171 C 0 0 0 0 0 0 + 3.5591 3.1888 1.1087 C 0 0 0 0 0 0 + 4.5677 4.0785 0.7225 C 0 0 0 0 0 0 + 5.4888 3.7127 -0.2661 C 0 0 0 0 0 0 + 5.3741 2.4561 -0.8761 C 0 0 0 0 0 0 + 4.3661 1.5680 -0.4882 C 0 0 0 0 0 0 + 0.3064 -0.9615 2.0486 N 0 3 0 0 0 0 + 0.3369 -0.5219 3.2121 O 0 0 0 0 0 0 + 0.9469 -1.9487 1.6456 O 0 5 0 0 0 0 + 6.5795 4.6238 -0.7193 C 0 0 0 0 0 0 + 7.1333 4.4714 -1.8058 O 0 0 0 0 0 0 + 6.9620 5.6252 0.1251 N 0 0 0 0 0 0 + -2.2164 -1.4954 1.8486 H 0 0 0 0 0 0 + -0.7832 1.9780 -1.3767 H 0 0 0 0 0 0 + -3.1002 1.2478 -1.3474 H 0 0 0 0 0 0 + -8.4585 -2.5754 -0.2002 H 0 0 0 0 0 0 + -8.8474 -1.2202 0.8420 H 0 0 0 0 0 0 + -4.0496 1.3193 2.1478 H 0 0 0 0 0 0 + -5.7331 1.6505 2.1851 H 0 0 0 0 0 0 + 1.3310 1.8677 -0.6681 H 0 0 0 0 0 0 + -3.6761 -4.2787 -2.5805 H 0 0 0 0 0 0 + -5.1811 -3.3536 -2.7086 H 0 0 0 0 0 0 + -4.9127 -4.4279 -1.3219 H 0 0 0 0 0 0 + -3.0020 -3.0029 -0.5850 H 0 0 0 0 0 0 + -3.2600 -1.9370 -1.9796 H 0 0 0 0 0 0 + 2.6964 -0.0588 0.8022 H 0 0 0 0 0 0 + 2.1245 1.1327 1.9841 H 0 0 0 0 0 0 + 2.8454 3.4952 1.8733 H 0 0 0 0 0 0 + 4.5987 5.0581 1.1920 H 0 0 0 0 0 0 + 6.0712 2.1578 -1.6574 H 0 0 0 0 0 0 + 4.2944 0.5975 -0.9781 H 0 0 0 0 0 0 + 7.7048 6.2614 -0.1441 H 0 0 0 0 0 0 + 6.5862 5.7614 1.0562 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 18 1 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 1 0 0 0 + 18 44 1 0 0 0 + 18 45 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 46 1 0 0 0 + 21 22 2 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 50 1 0 0 0 + 30 51 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-25 + +> <Family> +A + +> <PC_uM> +0.530000 + +> <TG_uM> +0.003700 + +> <RL_uM> +0.007500 + +> <set> +0 + +$$$$ +3-26 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -7.0952 -0.5413 0.6117 N 0 0 0 0 0 0 + -7.3909 -1.6660 -0.0381 C 0 0 0 0 0 0 + -6.4898 -2.4556 -0.6213 N 0 0 0 0 0 0 + -5.1871 -2.0863 -0.5566 C 0 0 0 0 0 0 + -4.7722 -0.9274 0.1013 C 0 0 0 0 0 0 + -5.7996 -0.1894 0.6912 C 0 0 0 0 0 0 + -3.3641 -0.5099 0.1667 C 0 0 0 0 0 0 + -2.5061 -1.0059 1.1524 C 0 0 0 0 0 0 + -1.1583 -0.5911 1.1995 C 0 0 0 0 0 0 + -0.6038 0.3246 0.2891 C 0 0 0 0 0 0 + -1.4955 0.7999 -0.6930 C 0 0 0 0 0 0 + -2.8389 0.3973 -0.7581 C 0 0 0 0 0 0 + -8.6982 -2.0336 -0.1167 N 0 0 0 0 0 0 + -5.5604 1.0073 1.3427 N 0 0 0 0 0 0 + 0.6729 0.8506 0.2514 N 0 0 0 0 0 0 + -4.7862 -4.2107 -1.9322 C 0 0 0 0 0 0 + -4.1833 -2.9904 -1.2454 C 0 0 0 0 0 0 + 1.7445 0.7032 1.2201 C 0 0 0 0 0 0 + 2.8637 1.6669 0.8881 C 0 0 0 0 0 0 + 2.7968 3.0022 1.3114 C 0 0 0 0 0 0 + 3.8197 3.9000 0.9940 C 0 0 0 0 0 0 + 4.9282 3.4756 0.2506 C 0 0 0 0 0 0 + 4.9885 2.1496 -0.1959 C 0 0 0 0 0 0 + 3.9615 1.2532 0.1203 C 0 0 0 0 0 0 + -0.3681 -1.2105 2.2377 N 0 3 0 0 0 0 + -0.4501 -0.7349 3.3844 O 0 0 0 0 0 0 + 0.3191 -2.1994 1.9268 O 0 5 0 0 0 0 + 5.9950 4.4690 -0.0670 C 0 0 0 0 0 0 + 5.7277 5.6669 -0.1390 O 0 0 0 0 0 0 + 7.2678 3.9748 -0.2398 N 0 0 0 0 0 0 + 8.3933 4.8255 -0.5433 C 0 0 0 0 0 0 + -2.8786 -1.7196 1.8868 H 0 0 0 0 0 0 + -1.1498 1.5190 -1.4369 H 0 0 0 0 0 0 + -3.4724 0.8117 -1.5425 H 0 0 0 0 0 0 + -8.9498 -2.8768 -0.6106 H 0 0 0 0 0 0 + -9.4080 -1.4543 0.3062 H 0 0 0 0 0 0 + -4.6970 1.1161 1.8637 H 0 0 0 0 0 0 + -6.3745 1.4613 1.7443 H 0 0 0 0 0 0 + 0.9115 1.4245 -0.5580 H 0 0 0 0 0 0 + -3.9974 -4.8044 -2.4053 H 0 0 0 0 0 0 + -5.4998 -3.9180 -2.7097 H 0 0 0 0 0 0 + -5.3066 -4.8538 -1.2145 H 0 0 0 0 0 0 + -3.4574 -3.3430 -0.5036 H 0 0 0 0 0 0 + -3.6429 -2.4072 -2.0003 H 0 0 0 0 0 0 + 2.1316 -0.3213 1.2138 H 0 0 0 0 0 0 + 1.3906 0.9252 2.2331 H 0 0 0 0 0 0 + 1.9421 3.3509 1.8905 H 0 0 0 0 0 0 + 3.7470 4.9310 1.3361 H 0 0 0 0 0 0 + 5.8132 1.7984 -0.8115 H 0 0 0 0 0 0 + 4.0217 0.2278 -0.2434 H 0 0 0 0 0 0 + 7.4577 2.9911 -0.0707 H 0 0 0 0 0 0 + 8.7084 5.3278 0.3749 H 0 0 0 0 0 0 + 8.1082 5.5731 -1.2883 H 0 0 0 0 0 0 + 9.2071 4.2055 -0.9261 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 15 18 1 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 43 1 0 0 0 + 17 44 1 0 0 0 + 18 19 1 0 0 0 + 18 45 1 0 0 0 + 18 46 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 47 1 0 0 0 + 21 22 2 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 49 1 0 0 0 + 24 50 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 31 1 0 0 0 + 30 51 1 0 0 0 + 31 52 1 0 0 0 + 31 53 1 0 0 0 + 31 54 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-26 + +> <Family> +A + +> <PC_uM> +0.580000 + +> <TG_uM> +0.004300 + +> <RL_uM> +0.006000 + +> <set> +0 + +$$$$ +3-28 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 64 67 0 0 0 0 0 0 0 0999 V2000 + -7.7198 -0.5169 0.1865 N 0 0 0 0 0 0 + -7.8881 -1.7964 -0.1440 C 0 0 0 0 0 0 + -6.9079 -2.6024 -0.5498 N 0 0 0 0 0 0 + -5.6573 -2.0866 -0.6356 C 0 0 0 0 0 0 + -5.3751 -0.7584 -0.3125 C 0 0 0 0 0 0 + -6.4747 -0.0134 0.1162 C 0 0 0 0 0 0 + -4.0247 -0.1856 -0.4110 C 0 0 0 0 0 0 + -3.1528 -0.2024 0.6828 C 0 0 0 0 0 0 + -1.8623 0.3539 0.5728 C 0 0 0 0 0 0 + -1.3919 0.9559 -0.6159 C 0 0 0 0 0 0 + -2.2808 0.9355 -1.7028 C 0 0 0 0 0 0 + -3.5701 0.3874 -1.6040 C 0 0 0 0 0 0 + -9.1425 -2.3168 -0.0660 N 0 0 0 0 0 0 + -6.3726 1.3302 0.4292 N 0 0 0 0 0 0 + -0.1127 1.4744 -0.7433 N 0 0 0 0 0 0 + -5.0114 -4.4548 -1.3675 C 0 0 0 0 0 0 + -4.5625 -3.0195 -1.1156 C 0 0 0 0 0 0 + 0.4368 2.0477 -1.9616 C 0 0 0 0 0 0 + 1.8547 2.5130 -1.7074 C 0 0 0 0 0 0 + 2.9137 1.5896 -1.6968 C 0 0 0 0 0 0 + 4.2205 2.0121 -1.4447 C 0 0 0 0 0 0 + 4.4694 3.3635 -1.1878 C 0 0 0 0 0 0 + 3.4296 4.2960 -1.1994 C 0 0 0 0 0 0 + 2.1244 3.8673 -1.4497 C 0 0 0 0 0 0 + -1.0101 0.2681 1.7563 N 0 3 0 0 0 0 + -0.3373 1.2660 2.0757 O 0 0 0 0 0 0 + -1.0113 -0.8013 2.3962 O 0 5 0 0 0 0 + 5.8508 3.8216 -0.9394 C 0 0 0 0 0 0 + 6.4165 4.4325 -1.8466 O 0 0 0 0 0 0 + 6.4364 3.5369 0.2889 N 0 0 0 0 0 0 + 7.8282 3.9141 0.5350 C 0 0 0 0 0 0 + 5.7440 2.9469 1.4417 C 0 0 0 0 0 0 + 6.5046 1.7299 1.9612 C 0 0 0 0 0 0 + 7.9631 2.0764 2.2584 C 0 0 0 0 0 0 + 8.6318 2.7198 1.0443 C 0 0 0 0 0 0 + -3.4773 -0.6468 1.6231 H 0 0 0 0 0 0 + -1.9971 1.3580 -2.6651 H 0 0 0 0 0 0 + -4.2179 0.4154 -2.4804 H 0 0 0 0 0 0 + -9.2969 -3.2828 -0.3123 H 0 0 0 0 0 0 + -9.9088 -1.7338 0.2356 H 0 0 0 0 0 0 + -5.5224 1.6673 0.8670 H 0 0 0 0 0 0 + -7.2299 1.7766 0.7383 H 0 0 0 0 0 0 + 0.4209 1.6536 0.1084 H 0 0 0 0 0 0 + -4.1645 -5.0600 -1.7065 H 0 0 0 0 0 0 + -5.7870 -4.5000 -2.1393 H 0 0 0 0 0 0 + -5.4091 -4.9119 -0.4551 H 0 0 0 0 0 0 + -3.7623 -3.0427 -0.3668 H 0 0 0 0 0 0 + -4.1447 -2.6222 -2.0481 H 0 0 0 0 0 0 + -0.1728 2.8953 -2.2977 H 0 0 0 0 0 0 + 0.4464 1.3061 -2.7699 H 0 0 0 0 0 0 + 2.7198 0.5340 -1.8847 H 0 0 0 0 0 0 + 5.0346 1.2907 -1.4460 H 0 0 0 0 0 0 + 3.6290 5.3484 -1.0093 H 0 0 0 0 0 0 + 1.3149 4.5968 -1.4444 H 0 0 0 0 0 0 + 7.8239 4.7197 1.2784 H 0 0 0 0 0 0 + 8.2938 4.3095 -0.3732 H 0 0 0 0 0 0 + 4.7149 2.6692 1.2069 H 0 0 0 0 0 0 + 5.6944 3.7217 2.2167 H 0 0 0 0 0 0 + 6.4700 0.9304 1.2107 H 0 0 0 0 0 0 + 6.0214 1.3470 2.8668 H 0 0 0 0 0 0 + 8.5095 1.1719 2.5479 H 0 0 0 0 0 0 + 8.0091 2.7671 3.1092 H 0 0 0 0 0 0 + 9.6483 3.0367 1.3023 H 0 0 0 0 0 0 + 8.7173 1.9729 0.2455 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 37 1 0 0 0 + 12 38 1 0 0 0 + 13 39 1 0 0 0 + 13 40 1 0 0 0 + 14 41 1 0 0 0 + 14 42 1 0 0 0 + 15 18 1 0 0 0 + 15 43 1 0 0 0 + 16 17 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 17 47 1 0 0 0 + 17 48 1 0 0 0 + 18 19 1 0 0 0 + 18 49 1 0 0 0 + 18 50 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 51 1 0 0 0 + 21 22 2 0 0 0 + 21 52 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 53 1 0 0 0 + 24 54 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 31 1 0 0 0 + 30 32 1 0 0 0 + 31 35 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 32 33 1 0 0 0 + 32 57 1 0 0 0 + 32 58 1 0 0 0 + 33 34 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 34 35 1 0 0 0 + 34 61 1 0 0 0 + 34 62 1 0 0 0 + 35 63 1 0 0 0 + 35 64 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-28 + +> <Family> +A + +> <PC_uM> +2.200000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.270000 + +> <set> +2 + +$$$$ +3-27 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -7.1917 -0.6984 -1.1557 N 0 0 0 0 0 0 + -7.4542 -1.8381 -0.5177 C 0 0 0 0 0 0 + -6.5436 -2.5618 0.1319 N 0 0 0 0 0 0 + -5.2665 -2.1076 0.1488 C 0 0 0 0 0 0 + -4.8868 -0.9273 -0.4919 C 0 0 0 0 0 0 + -5.9198 -0.2617 -1.1534 C 0 0 0 0 0 0 + -3.5065 -0.4224 -0.4765 C 0 0 0 0 0 0 + -2.5796 -0.8255 -1.4419 C 0 0 0 0 0 0 + -1.2587 -0.3300 -1.4136 C 0 0 0 0 0 0 + -0.7987 0.5774 -0.4440 C 0 0 0 0 0 0 + -1.7595 0.9602 0.5140 C 0 0 0 0 0 0 + -3.0781 0.4778 0.5033 C 0 0 0 0 0 0 + -8.7355 -2.2950 -0.5283 N 0 0 0 0 0 0 + -5.7187 0.9453 -1.7988 N 0 0 0 0 0 0 + 0.4528 1.1457 -0.3052 N 0 0 0 0 0 0 + -4.8159 -4.2032 1.5517 C 0 0 0 0 0 0 + -4.2521 -2.9419 0.9069 C 0 0 0 0 0 0 + 1.6286 0.9698 -1.1380 C 0 0 0 0 0 0 + 2.7608 1.8245 -0.6093 C 0 0 0 0 0 0 + 3.5931 1.3450 0.4149 C 0 0 0 0 0 0 + 4.6321 2.1342 0.9122 C 0 0 0 0 0 0 + 4.8496 3.4098 0.3804 C 0 0 0 0 0 0 + 4.0083 3.9125 -0.6160 C 0 0 0 0 0 0 + 2.9692 3.1201 -1.1095 C 0 0 0 0 0 0 + -0.4026 -0.8327 -2.4616 N 0 3 0 0 0 0 + 0.2403 -1.8722 -2.2301 O 0 0 0 0 0 0 + -0.3885 -0.2139 -3.5405 O 0 5 0 0 0 0 + 5.9328 4.2683 0.9126 C 0 0 0 0 0 0 + 5.6111 5.3439 1.4196 O 0 0 0 0 0 0 + 7.2492 3.8216 0.8293 N 0 0 0 0 0 0 + 8.3012 4.5531 1.5211 C 0 0 0 0 0 0 + 7.6863 2.6565 0.0626 C 0 0 0 0 0 0 + -2.8783 -1.5257 -2.2216 H 0 0 0 0 0 0 + -1.4883 1.6632 1.3028 H 0 0 0 0 0 0 + -3.7677 0.8214 1.2741 H 0 0 0 0 0 0 + -8.9613 -3.1561 -0.0531 H 0 0 0 0 0 0 + -9.4491 -1.7730 -1.0143 H 0 0 0 0 0 0 + -4.8336 1.1095 -2.2659 H 0 0 0 0 0 0 + -6.5337 1.3423 -2.2548 H 0 0 0 0 0 0 + 0.5850 1.7815 0.4823 H 0 0 0 0 0 0 + -4.0222 -4.7439 2.0774 H 0 0 0 0 0 0 + -5.2427 -4.8772 0.8011 H 0 0 0 0 0 0 + -5.5980 -3.9623 2.2793 H 0 0 0 0 0 0 + -3.8072 -2.3251 1.6968 H 0 0 0 0 0 0 + -3.4534 -3.2406 0.2179 H 0 0 0 0 0 0 + 1.4177 1.2618 -2.1724 H 0 0 0 0 0 0 + 1.9511 -0.0771 -1.1396 H 0 0 0 0 0 0 + 3.4302 0.3520 0.8327 H 0 0 0 0 0 0 + 5.2623 1.7530 1.7129 H 0 0 0 0 0 0 + 4.1597 4.9144 -1.0124 H 0 0 0 0 0 0 + 2.3191 3.5193 -1.8873 H 0 0 0 0 0 0 + 8.8439 3.8592 2.1698 H 0 0 0 0 0 0 + 7.8995 5.3661 2.1313 H 0 0 0 0 0 0 + 8.9860 4.9710 0.7776 H 0 0 0 0 0 0 + 8.5875 2.9191 -0.5003 H 0 0 0 0 0 0 + 6.9291 2.3214 -0.6484 H 0 0 0 0 0 0 + 7.9185 1.8482 0.7620 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 33 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 15 18 1 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 17 44 1 0 0 0 + 17 45 1 0 0 0 + 18 19 1 0 0 0 + 18 46 1 0 0 0 + 18 47 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 48 1 0 0 0 + 21 22 2 0 0 0 + 21 49 1 0 0 0 + 22 23 1 0 0 0 + 22 28 1 0 0 0 + 23 24 2 0 0 0 + 23 50 1 0 0 0 + 24 51 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 31 1 0 0 0 + 30 32 1 0 0 0 + 31 52 1 0 0 0 + 31 53 1 0 0 0 + 31 54 1 0 0 0 + 32 55 1 0 0 0 + 32 56 1 0 0 0 + 32 57 1 0 0 0 +M CHG 2 25 1 27 -1 +M END +> <Name> +3-27 + +> <Family> +A + +> <PC_uM> +1.300000 + +> <TG_uM> +0.007900 + +> <RL_uM> +0.008900 + +> <set> +0 + +$$$$ +4-4a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 41 0 0 0 0 0 0 0 0999 V2000 + -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 + -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 + -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 + -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 + -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 + -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 + -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 + 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 + 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 + 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 + -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 + -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 + -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 + -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 + 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 + -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 + -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 + 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 + 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 + 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 + 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 + 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 + 0.4262 0.4185 1.1614 H 0 0 0 0 0 0 + -0.2661 3.4688 -2.6934 H 0 0 0 0 0 0 + -2.1146 2.0414 -1.9262 H 0 0 0 0 0 0 + -5.2400 -3.0415 1.0788 H 0 0 0 0 0 0 + -5.8633 -1.7126 2.0380 H 0 0 0 0 0 0 + -2.1930 2.4786 1.6691 H 0 0 0 0 0 0 + -3.8238 2.2354 2.1458 H 0 0 0 0 0 0 + -0.8402 -3.4888 -2.3751 H 0 0 0 0 0 0 + -2.5676 -3.1472 -2.1847 H 0 0 0 0 0 0 + -1.6329 -3.7939 -0.8220 H 0 0 0 0 0 0 + -0.2606 -1.7116 -0.7716 H 0 0 0 0 0 0 + -1.1837 -1.0717 -2.1455 H 0 0 0 0 0 0 + 5.8561 1.3907 2.1646 H 0 0 0 0 0 0 + 4.3223 2.2716 2.1987 H 0 0 0 0 0 0 + 5.4590 2.5100 0.8291 H 0 0 0 0 0 0 + 5.9210 -0.7361 1.0996 H 0 0 0 0 0 0 + 5.9156 0.0519 -0.5099 H 0 0 0 0 0 0 + 4.6824 -1.1784 -0.0994 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 +M END +> <Name> +4-4a + +> <Family> +A + +> <PC_uM> +2.800000 + +> <TG_uM> +0.310000 + +> <RL_uM> +18.900000 + +> <set> +0 + +$$$$ +4-4b + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 41 42 0 0 0 0 0 0 0 0999 V2000 + -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 + -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 + -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 + -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 + -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 + -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 + -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 + 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 + 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 + 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 + -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 + -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 + -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 + -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 + 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 + -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 + -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 + 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 + 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 + 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 + 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 + 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 + 0.2134 0.1428 -1.1742 H 0 0 0 0 0 0 + -0.2064 3.4460 2.5092 H 0 0 0 0 0 0 + -2.1509 2.0833 1.8709 H 0 0 0 0 0 0 + -5.6318 -2.9789 -0.7498 H 0 0 0 0 0 0 + -6.2078 -1.6737 -1.7693 H 0 0 0 0 0 0 + -3.9591 2.1407 -2.1579 H 0 0 0 0 0 0 + -2.3047 2.3184 -1.7363 H 0 0 0 0 0 0 + -1.1591 -3.4841 2.5996 H 0 0 0 0 0 0 + -2.0035 -3.8267 1.0818 H 0 0 0 0 0 0 + -2.8719 -3.0668 2.4299 H 0 0 0 0 0 0 + -1.3902 -1.0669 2.2536 H 0 0 0 0 0 0 + -0.5325 -1.8215 0.8957 H 0 0 0 0 0 0 + 3.0853 0.1191 0.7956 H 0 0 0 0 0 0 + 4.9524 -1.2424 0.7077 H 0 0 0 0 0 0 + 6.0664 0.1422 0.7459 H 0 0 0 0 0 0 + 6.1541 -1.0523 -0.5689 H 0 0 0 0 0 0 + 5.9030 0.4255 -2.2874 H 0 0 0 0 0 0 + 5.3875 1.9799 -1.6031 H 0 0 0 0 0 0 + 4.2896 1.0407 -2.6423 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 +M END +> <Name> +4-4b + +> <Family> +A + +> <PC_uM> +10.600000 + +> <TG_uM> +N/A + +> <RL_uM> +3.500000 + +> <set> +0 + +$$$$ +4-4c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 38 0 0 0 0 0 0 0 0999 V2000 + -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 + -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 + -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 + -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 + -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 + -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 + -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 + 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 + 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 + 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 + 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 + -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 + -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 + -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 + 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 + -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 + -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 + 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 + 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 + 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 + 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 + 0.7399 -0.2822 0.9982 H 0 0 0 0 0 0 + 0.5283 2.6724 -2.9849 H 0 0 0 0 0 0 + -1.5422 1.7073 -2.0770 H 0 0 0 0 0 0 + -5.5252 -2.4835 1.2534 H 0 0 0 0 0 0 + -5.8055 -1.0305 2.1941 H 0 0 0 0 0 0 + -1.3529 2.2717 1.5315 H 0 0 0 0 0 0 + -2.9732 2.3934 2.0833 H 0 0 0 0 0 0 + -1.4771 -3.9548 -2.3403 H 0 0 0 0 0 0 + -3.0899 -3.2729 -2.0749 H 0 0 0 0 0 0 + -2.2155 -4.0379 -0.7335 H 0 0 0 0 0 0 + -0.4635 -2.2683 -0.8627 H 0 0 0 0 0 0 + -1.3300 -1.5086 -2.2124 H 0 0 0 0 0 0 + 4.5151 1.4056 2.8571 H 0 0 0 0 0 0 + 6.2534 0.0824 2.1544 H 0 0 0 0 0 0 + 5.8058 0.5258 0.4889 H 0 0 0 0 0 0 + 5.0602 -0.9117 1.2838 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 13 25 1 0 0 0 + 13 26 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +4-4c + +> <Family> +A + +> <PC_uM> +4.600000 + +> <TG_uM> +N/A + +> <RL_uM> +2.300000 + +> <set> +1 + +$$$$ +4-10a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 43 44 0 0 0 0 0 0 0 0999 V2000 + -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 + -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 + -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 + -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 + -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 + -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 + -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 + 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 + 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 + 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 + 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 + -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 + -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 + -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 + 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 + -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 + -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 + 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 + 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 + 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 + 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 + 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 + 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 + 0.0168 -0.4847 -1.2550 H 0 0 0 0 0 0 + 0.0690 2.8676 2.4043 H 0 0 0 0 0 0 + -1.9965 1.6256 1.9242 H 0 0 0 0 0 0 + -5.9795 -3.2165 -0.4132 H 0 0 0 0 0 0 + -6.5528 -1.8588 -1.3630 H 0 0 0 0 0 0 + -4.1088 1.8136 -1.8865 H 0 0 0 0 0 0 + -2.4172 1.8839 -1.6049 H 0 0 0 0 0 0 + -1.2105 -2.5718 3.4892 H 0 0 0 0 0 0 + -2.9257 -2.2715 3.1613 H 0 0 0 0 0 0 + -1.7661 -0.9379 3.0946 H 0 0 0 0 0 0 + -0.6233 -2.0738 1.1298 H 0 0 0 0 0 0 + -1.7828 -3.3743 1.2289 H 0 0 0 0 0 0 + 5.3452 -1.8808 -0.3990 H 0 0 0 0 0 0 + 4.9960 -2.4357 -2.0668 H 0 0 0 0 0 0 + 3.8119 -2.7213 -0.7697 H 0 0 0 0 0 0 + 4.0291 0.9384 -2.7031 H 0 0 0 0 0 0 + 5.2729 -0.2674 -2.9736 H 0 0 0 0 0 0 + 6.2230 1.7701 -1.8916 H 0 0 0 0 0 0 + 6.3990 0.3642 -0.8275 H 0 0 0 0 0 0 + 5.1373 1.5594 -0.5059 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 +M END +> <Name> +4-10a + +> <Family> +A + +> <PC_uM> +14.100000 + +> <TG_uM> +N/A + +> <RL_uM> +202.000000 + +> <set> +1 + +$$$$ +4-10b + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 46 47 0 0 0 0 0 0 0 0999 V2000 + -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 + -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 + -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 + -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 + -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 + -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 + -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 + -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 + 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 + 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 + -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 + -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 + -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 + -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 + 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 + -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 + -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 + 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 + 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 + 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 + 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 + 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 + 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 + 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 + -0.5745 -0.6081 -0.6579 H 0 0 0 0 0 0 + -0.3694 2.9062 2.8406 H 0 0 0 0 0 0 + -2.4800 1.7128 2.4398 H 0 0 0 0 0 0 + -6.6401 -3.1046 0.3652 H 0 0 0 0 0 0 + -7.1844 -1.7712 -0.6348 H 0 0 0 0 0 0 + -4.6353 1.7951 -1.3470 H 0 0 0 0 0 0 + -2.9385 1.8235 -1.0907 H 0 0 0 0 0 0 + -1.8021 -2.4364 4.1834 H 0 0 0 0 0 0 + -3.5112 -2.0941 3.8648 H 0 0 0 0 0 0 + -2.3095 -0.8046 3.7213 H 0 0 0 0 0 0 + -1.2337 -2.0668 1.7960 H 0 0 0 0 0 0 + -2.4342 -3.3216 1.9701 H 0 0 0 0 0 0 + 4.6688 -2.1930 0.2017 H 0 0 0 0 0 0 + 4.3151 -2.7628 -1.4602 H 0 0 0 0 0 0 + 3.1043 -2.9718 -0.1732 H 0 0 0 0 0 0 + 3.4939 0.6301 -2.1772 H 0 0 0 0 0 0 + 4.6856 -0.6328 -2.4131 H 0 0 0 0 0 0 + 5.8184 -0.0187 -0.2658 H 0 0 0 0 0 0 + 4.6071 1.2174 0.0411 H 0 0 0 0 0 0 + 6.6605 2.2136 -0.9086 H 0 0 0 0 0 0 + 5.3083 2.4336 -2.0322 H 0 0 0 0 0 0 + 6.5298 1.1844 -2.3453 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 +M END +> <Name> +4-10b + +> <Family> +A + +> <PC_uM> +10.200000 + +> <TG_uM> +N/A + +> <RL_uM> +>4 + +> <set> +0 + +$$$$ +4-10c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 + -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 + -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 + -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 + -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 + -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 + -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 + -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 + -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 + -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 + -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 + -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 + -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 + -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 + 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 + -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 + -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 + 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 + 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 + 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 + 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 + 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 + 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 + 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 + 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 + 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 + 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 + 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 + -1.5329 -0.4199 -0.7318 H 0 0 0 0 0 0 + -1.1768 2.4443 3.3042 H 0 0 0 0 0 0 + -3.3173 1.3642 2.7658 H 0 0 0 0 0 0 + -7.6303 -2.9524 0.0463 H 0 0 0 0 0 0 + -8.1415 -1.4867 -0.7688 H 0 0 0 0 0 0 + -5.4994 2.0759 -1.0254 H 0 0 0 0 0 0 + -3.8025 2.0278 -0.7735 H 0 0 0 0 0 0 + -2.7984 -2.9361 3.8951 H 0 0 0 0 0 0 + -4.5020 -2.5440 3.6066 H 0 0 0 0 0 0 + -3.2965 -1.2518 3.6713 H 0 0 0 0 0 0 + -2.1941 -2.2242 1.5973 H 0 0 0 0 0 0 + -3.4050 -3.4811 1.5645 H 0 0 0 0 0 0 + 3.4560 -2.4644 -0.8101 H 0 0 0 0 0 0 + 2.8943 -2.4254 -2.5120 H 0 0 0 0 0 0 + 1.7680 -2.8824 -1.2126 H 0 0 0 0 0 0 + 2.6434 1.1762 -1.8494 H 0 0 0 0 0 0 + 3.2167 -0.0475 -2.9560 H 0 0 0 0 0 0 + 3.7120 0.9167 0.6862 H 0 0 0 0 0 0 + 5.9374 1.0353 1.7559 H 0 0 0 0 0 0 + 7.9742 0.4377 0.4677 H 0 0 0 0 0 0 + 7.7770 -0.2787 -1.9007 H 0 0 0 0 0 0 + 5.5629 -0.3995 -2.9848 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 2 0 0 0 + 23 28 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 26 48 1 0 0 0 + 27 28 2 0 0 0 + 27 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +4-10c + +> <Family> +A + +> <PC_uM> +2.800000 + +> <TG_uM> +N/A + +> <RL_uM> +1.800000 + +> <set> +0 + +$$$$ +4-10d + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 57 58 0 0 0 0 0 0 0 0999 V2000 + -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 + -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 + -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 + -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 + -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 + -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 + -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 + -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 + -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 + 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 + -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 + -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 + -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 + -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 + 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 + -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 + -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 + 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 + 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 + 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 + 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 + 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 + 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 + 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 + 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 + 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 + 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 + 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 + -1.4399 -0.7095 -0.2024 H 0 0 0 0 0 0 + -0.7865 2.5220 3.5079 H 0 0 0 0 0 0 + -3.0059 1.5348 3.1335 H 0 0 0 0 0 0 + -7.6728 -2.7217 0.9673 H 0 0 0 0 0 0 + -8.0770 -1.3554 -0.0545 H 0 0 0 0 0 0 + -5.1840 1.9263 -0.8031 H 0 0 0 0 0 0 + -3.4938 1.7892 -0.5420 H 0 0 0 0 0 0 + -2.8517 -2.5416 4.8013 H 0 0 0 0 0 0 + -4.5312 -2.1085 4.4382 H 0 0 0 0 0 0 + -3.2654 -0.8760 4.3635 H 0 0 0 0 0 0 + -2.1869 -2.1538 2.4471 H 0 0 0 0 0 0 + -3.4658 -3.3385 2.5420 H 0 0 0 0 0 0 + 3.7174 -2.7172 0.2332 H 0 0 0 0 0 0 + 3.2350 -3.1426 -1.4393 H 0 0 0 0 0 0 + 2.0863 -3.3690 -0.0993 H 0 0 0 0 0 0 + 2.5879 0.3146 -1.8938 H 0 0 0 0 0 0 + 3.7059 -0.9806 -2.2568 H 0 0 0 0 0 0 + 4.9502 -0.6051 -0.1722 H 0 0 0 0 0 0 + 3.8873 0.6818 0.3389 H 0 0 0 0 0 0 + 6.3469 1.4890 0.4588 H 0 0 0 0 0 0 + 6.9637 2.2812 -0.9827 H 0 0 0 0 0 0 + 4.5069 3.0376 -0.4395 H 0 0 0 0 0 0 + 3.3856 2.3263 -1.5884 H 0 0 0 0 0 0 + 4.3721 4.2509 -2.6275 H 0 0 0 0 0 0 + 4.9243 2.8040 -3.4832 H 0 0 0 0 0 0 + 6.0143 3.6588 -2.3746 H 0 0 0 0 0 0 + 8.4106 0.4340 -0.5033 H 0 0 0 0 0 0 + 7.5500 0.0919 -2.0106 H 0 0 0 0 0 0 + 7.0836 -0.7281 -0.5079 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 24 25 1 0 0 0 + 24 26 1 0 0 0 + 25 28 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 26 27 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 + 28 55 1 0 0 0 + 28 56 1 0 0 0 + 28 57 1 0 0 0 +M END +> <Name> +4-10d + +> <Family> +A + +> <PC_uM> +18.200000 + +> <TG_uM> +N/A + +> <RL_uM> +17.300000 + +> <set> +1 + +$$$$ +4-10e + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 46 47 0 0 0 0 0 0 0 0999 V2000 + -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 + -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 + -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 + -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 + -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 + -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 + -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 + -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 + 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 + 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 + 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 + -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 + -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 + -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 + 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 + -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 + -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 + 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 + 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 + 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 + 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 + 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 + 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 + 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 + -0.0124 0.1220 0.7445 H 0 0 0 0 0 0 + 0.0466 2.9696 -3.3205 H 0 0 0 0 0 0 + -2.0379 1.8530 -2.6498 H 0 0 0 0 0 0 + -6.0560 -2.5820 0.3318 H 0 0 0 0 0 0 + -6.5937 -1.1119 1.1219 H 0 0 0 0 0 0 + -2.3945 2.5596 0.8478 H 0 0 0 0 0 0 + -4.0812 2.5567 1.1647 H 0 0 0 0 0 0 + -1.4397 -3.8469 -2.5940 H 0 0 0 0 0 0 + -3.1178 -3.2808 -2.6140 H 0 0 0 0 0 0 + -2.4133 -3.9237 -1.1176 H 0 0 0 0 0 0 + -0.7926 -2.0298 -1.0626 H 0 0 0 0 0 0 + -1.4832 -1.3957 -2.5697 H 0 0 0 0 0 0 + 3.8282 -2.2517 0.5517 H 0 0 0 0 0 0 + 5.2870 -1.7127 1.3804 H 0 0 0 0 0 0 + 5.2169 0.2993 2.3868 H 0 0 0 0 0 0 + 3.8853 1.4070 2.1364 H 0 0 0 0 0 0 + 5.9849 2.4938 1.4533 H 0 0 0 0 0 0 + 5.0121 2.2224 -0.0032 H 0 0 0 0 0 0 + 6.3800 1.1627 0.3597 H 0 0 0 0 0 0 + 5.7933 -2.5275 -0.9278 H 0 0 0 0 0 0 + 6.1789 -0.8056 -0.7949 H 0 0 0 0 0 0 + 4.6976 -1.3149 -1.6142 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 24 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 +M END +> <Name> +4-10e + +> <Family> +A + +> <PC_uM> +29.300000 + +> <TG_uM> +N/A + +> <RL_uM> +17.700000 + +> <set> +0 + +$$$$ +4-10f + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 58 59 0 0 0 0 0 0 0 0999 V2000 + -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 + -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 + -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 + -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 + -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 + -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 + -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 + -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 + 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 + 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 + -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 + -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 + -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 + -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 + 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 + -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 + -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 + 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 + 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 + 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 + 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 + 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 + 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 + 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 + 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 + 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 + 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 + 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 + 0.2608 -0.0951 -1.0930 H 0 0 0 0 0 0 + -1.0039 4.4676 0.3867 H 0 0 0 0 0 0 + -2.7545 2.7885 -0.0049 H 0 0 0 0 0 0 + -5.5279 -3.2732 -0.7557 H 0 0 0 0 0 0 + -5.8936 -2.5340 -2.3031 H 0 0 0 0 0 0 + -2.1218 1.4961 -3.1550 H 0 0 0 0 0 0 + -3.6478 1.0101 -3.7732 H 0 0 0 0 0 0 + -1.9012 -1.9625 3.3126 H 0 0 0 0 0 0 + -2.4237 -2.9649 1.9507 H 0 0 0 0 0 0 + -3.5356 -1.7754 2.6567 H 0 0 0 0 0 0 + -2.0084 0.0669 1.9438 H 0 0 0 0 0 0 + -0.9128 -1.1252 1.2159 H 0 0 0 0 0 0 + 4.9967 1.9668 2.6042 H 0 0 0 0 0 0 + 3.3610 1.4403 2.2243 H 0 0 0 0 0 0 + 4.1934 2.5919 1.1611 H 0 0 0 0 0 0 + 5.7322 -2.0813 -2.2704 H 0 0 0 0 0 0 + 6.2026 -1.6694 -0.6385 H 0 0 0 0 0 0 + 6.1857 -0.4198 -1.9076 H 0 0 0 0 0 0 + 3.7363 -1.3797 -3.3053 H 0 0 0 0 0 0 + 3.9403 0.3409 -2.9345 H 0 0 0 0 0 0 + 2.4557 -0.5079 -2.4769 H 0 0 0 0 0 0 + 3.6035 -3.0703 -1.3877 H 0 0 0 0 0 0 + 2.4360 -2.0912 -0.4946 H 0 0 0 0 0 0 + 3.9423 -2.5884 0.2751 H 0 0 0 0 0 0 + 6.8316 1.5324 1.2502 H 0 0 0 0 0 0 + 6.1688 1.7366 -0.3784 H 0 0 0 0 0 0 + 6.9386 0.2186 0.1153 H 0 0 0 0 0 0 + 5.6761 -0.3734 2.7803 H 0 0 0 0 0 0 + 5.6011 -1.5043 1.4388 H 0 0 0 0 0 0 + 4.1134 -1.0223 2.2598 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 24 1 0 0 0 + 21 25 1 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 27 1 0 0 0 + 22 28 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 + 27 55 1 0 0 0 + 28 56 1 0 0 0 + 28 57 1 0 0 0 + 28 58 1 0 0 0 +M END +> <Name> +4-10f + +> <Family> +A + +> <PC_uM> +>11 + +> <TG_uM> +N/A + +> <RL_uM> +>11 + +> <set> +0 + +$$$$ +4-10g + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 + -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 + -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 + -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 + -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 + -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 + -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 + -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 + 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 + 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 + -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 + -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 + -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 + -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 + 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 + -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 + -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 + 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 + 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 + 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 + 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 + 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 + 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 + 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 + -0.0129 -0.4409 -0.9307 H 0 0 0 0 0 0 + -0.3350 2.9666 2.6641 H 0 0 0 0 0 0 + -2.3200 1.6510 2.0561 H 0 0 0 0 0 0 + -5.9586 -3.3598 -0.4913 H 0 0 0 0 0 0 + -6.5049 -2.0358 -1.5027 H 0 0 0 0 0 0 + -2.4880 1.8404 -1.5020 H 0 0 0 0 0 0 + -4.1511 1.7098 -1.9051 H 0 0 0 0 0 0 + -1.5242 -2.4893 3.7502 H 0 0 0 0 0 0 + -3.2189 -2.2537 3.2892 H 0 0 0 0 0 0 + -2.1023 -0.8822 3.2844 H 0 0 0 0 0 0 + -0.7774 -2.0105 1.4325 H 0 0 0 0 0 0 + -1.8985 -3.3477 1.4683 H 0 0 0 0 0 0 + 4.2584 -2.5442 -0.8702 H 0 0 0 0 0 0 + 4.7883 -1.8149 0.6810 H 0 0 0 0 0 0 + 6.6411 -2.3063 -1.2851 H 0 0 0 0 0 0 + 6.7185 -0.8218 -0.3149 H 0 0 0 0 0 0 + 5.4185 -1.1597 -3.0516 H 0 0 0 0 0 0 + 6.6097 0.0682 -2.5795 H 0 0 0 0 0 0 + 4.9820 1.2379 -1.2162 H 0 0 0 0 0 0 + 3.9214 0.6104 -2.5254 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 24 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +4-10g + +> <Family> +A + +> <PC_uM> +>11 + +> <TG_uM> +N/A + +> <RL_uM> +>11 + +> <set> +1 + +$$$$ +4-10h + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 + -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 + -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 + -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 + -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 + -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 + -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 + 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 + 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 + 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 + 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 + -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 + -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 + -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 + 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 + -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 + -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 + 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 + 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 + 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 + 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 + 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 + 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 + 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 + 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 + 0.0290 -0.3372 -0.5556 H 0 0 0 0 0 0 + 0.1751 2.8925 3.2111 H 0 0 0 0 0 0 + -1.8919 1.6399 2.7644 H 0 0 0 0 0 0 + -5.8930 -3.1818 0.4058 H 0 0 0 0 0 0 + -6.5219 -1.7993 -0.4702 H 0 0 0 0 0 0 + -2.4511 2.0116 -0.7333 H 0 0 0 0 0 0 + -4.1512 1.9256 -0.9523 H 0 0 0 0 0 0 + -0.9905 -2.5991 4.1520 H 0 0 0 0 0 0 + -2.7208 -2.3125 3.8995 H 0 0 0 0 0 0 + -1.5820 -0.9609 3.8351 H 0 0 0 0 0 0 + -0.5003 -2.0129 1.7907 H 0 0 0 0 0 0 + -1.6384 -3.3324 1.8882 H 0 0 0 0 0 0 + 4.1335 -2.3859 0.0800 H 0 0 0 0 0 0 + 5.5171 -1.3210 0.4000 H 0 0 0 0 0 0 + 6.0722 0.6896 -3.2489 H 0 0 0 0 0 0 + 4.7473 -0.4503 -3.4857 H 0 0 0 0 0 0 + 5.4084 1.0665 -0.9060 H 0 0 0 0 0 0 + 3.9995 1.2675 -1.9675 H 0 0 0 0 0 0 + 4.8188 -2.7293 -2.2321 H 0 0 0 0 0 0 + 6.1997 -3.0799 -1.1910 H 0 0 0 0 0 0 + 7.1663 -0.8531 -1.6603 H 0 0 0 0 0 0 + 6.8371 -1.6941 -3.1764 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 24 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 +M END +> <Name> +4-10h + +> <Family> +A + +> <PC_uM> +40.400000 + +> <TG_uM> +N/A + +> <RL_uM> +66.800000 + +> <set> +0 + +$$$$ +4-10i + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 + -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 + -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 + -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 + -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 + -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 + -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 + -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 + 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 + 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 + 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 + -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 + -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 + -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 + 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 + -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 + -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 + 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 + 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 + 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 + 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 + 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 + 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 + 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 + 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 + 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 + -0.1053 -0.4142 -0.5957 H 0 0 0 0 0 0 + 0.2069 2.8150 3.1614 H 0 0 0 0 0 0 + -1.9084 1.6338 2.7475 H 0 0 0 0 0 0 + -6.1091 -3.0485 0.4604 H 0 0 0 0 0 0 + -6.6977 -1.6514 -0.4203 H 0 0 0 0 0 0 + -2.4967 2.0091 -0.7571 H 0 0 0 0 0 0 + -4.2010 1.9825 -0.9574 H 0 0 0 0 0 0 + -1.1522 -2.6150 4.1512 H 0 0 0 0 0 0 + -2.8744 -2.2735 3.9119 H 0 0 0 0 0 0 + -1.6929 -0.9601 3.8299 H 0 0 0 0 0 0 + -0.6636 -2.0585 1.7827 H 0 0 0 0 0 0 + -1.8441 -3.3390 1.8970 H 0 0 0 0 0 0 + 3.9805 -2.6123 -0.0638 H 0 0 0 0 0 0 + 5.3214 -1.5396 0.3819 H 0 0 0 0 0 0 + 6.0243 0.4170 -3.3171 H 0 0 0 0 0 0 + 4.7487 -0.7532 -3.5576 H 0 0 0 0 0 0 + 5.2172 0.9126 -1.0279 H 0 0 0 0 0 0 + 3.8543 0.9722 -2.1666 H 0 0 0 0 0 0 + 4.8172 -2.9247 -2.3060 H 0 0 0 0 0 0 + 6.1478 -3.2447 -1.2179 H 0 0 0 0 0 0 + 8.0989 -1.8006 -1.2941 H 0 0 0 0 0 0 + 7.1431 -0.4473 -0.6615 H 0 0 0 0 0 0 + 8.0512 -0.2822 -2.1754 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 24 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 25 26 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 +M END +> <Name> +4-10i + +> <Family> +A + +> <PC_uM> +8.500000 + +> <TG_uM> +N/A + +> <RL_uM> +16.200000 + +> <set> +1 + +$$$$ +4-10j + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 + -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 + -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 + -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 + -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 + -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 + -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 + 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 + 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 + 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 + 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 + -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 + -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 + -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 + 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 + -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 + -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 + 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 + 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 + 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 + 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 + 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 + 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 + 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 + 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 + 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 + -0.0325 -0.3786 -0.5724 H 0 0 0 0 0 0 + 0.2429 2.8201 3.2137 H 0 0 0 0 0 0 + -1.8544 1.6086 2.7975 H 0 0 0 0 0 0 + -6.0233 -3.0727 0.4875 H 0 0 0 0 0 0 + -6.6123 -1.6832 -0.4043 H 0 0 0 0 0 0 + -2.4243 1.9984 -0.7334 H 0 0 0 0 0 0 + -4.1258 1.9548 -0.9545 H 0 0 0 0 0 0 + -1.1282 -2.6146 4.2148 H 0 0 0 0 0 0 + -2.8502 -2.3108 3.9310 H 0 0 0 0 0 0 + -1.6983 -0.9695 3.8907 H 0 0 0 0 0 0 + -0.5875 -2.0268 1.8647 H 0 0 0 0 0 0 + -1.7419 -3.3335 1.9334 H 0 0 0 0 0 0 + 4.1043 -2.4587 0.0113 H 0 0 0 0 0 0 + 5.4992 -1.4049 0.3122 H 0 0 0 0 0 0 + 6.0260 0.6509 -3.2928 H 0 0 0 0 0 0 + 4.6690 -0.4559 -3.5532 H 0 0 0 0 0 0 + 5.4036 0.9735 -0.9441 H 0 0 0 0 0 0 + 3.9888 1.2291 -1.9807 H 0 0 0 0 0 0 + 4.7329 -2.8051 -2.3046 H 0 0 0 0 0 0 + 6.1385 -3.1561 -1.2869 H 0 0 0 0 0 0 + 6.6859 -1.7837 -3.3428 H 0 0 0 0 0 0 + 7.9765 -1.6495 -1.5220 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 24 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 25 26 1 0 0 0 + 25 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +4-10j + +> <Family> +A + +> <PC_uM> +3.300000 + +> <TG_uM> +N/A + +> <RL_uM> +7.200000 + +> <set> +0 + +$$$$ +4-10k + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 + -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 + -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 + -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 + -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 + -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 + -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 + 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 + 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 + 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 + 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 + -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 + -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 + -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 + 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 + -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 + -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 + 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 + 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 + 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 + 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 + 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 + 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 + 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 + 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 + 0.1209 -0.3571 -0.5825 H 0 0 0 0 0 0 + 0.1702 2.9064 3.1576 H 0 0 0 0 0 0 + -1.8760 1.6289 2.6870 H 0 0 0 0 0 0 + -5.7932 -3.2457 0.2992 H 0 0 0 0 0 0 + -6.4182 -1.8762 -0.5998 H 0 0 0 0 0 0 + -2.3760 1.9672 -0.8234 H 0 0 0 0 0 0 + -4.0713 1.8651 -1.0710 H 0 0 0 0 0 0 + -0.9637 -2.5907 4.1259 H 0 0 0 0 0 0 + -2.6916 -2.3224 3.8398 H 0 0 0 0 0 0 + -1.5644 -0.9606 3.7854 H 0 0 0 0 0 0 + -0.4361 -2.0180 1.7694 H 0 0 0 0 0 0 + -1.5635 -3.3474 1.8564 H 0 0 0 0 0 0 + 4.2705 -2.3895 0.0654 H 0 0 0 0 0 0 + 5.5727 -1.2550 0.5088 H 0 0 0 0 0 0 + 6.3438 0.7112 -3.0488 H 0 0 0 0 0 0 + 5.0966 -0.5002 -3.3788 H 0 0 0 0 0 0 + 5.4571 1.1296 -0.7895 H 0 0 0 0 0 0 + 4.1248 1.2664 -1.9685 H 0 0 0 0 0 0 + 5.1697 -2.5815 -2.2426 H 0 0 0 0 0 0 + 6.4809 -2.8940 -1.0946 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 24 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 +M END +> <Name> +4-10k + +> <Family> +A + +> <PC_uM> +1.700000 + +> <TG_uM> +N/A + +> <RL_uM> +26.300000 + +> <set> +1 + +$$$$ +4-10l + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 45 0 0 0 0 0 0 0 0999 V2000 + -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 + -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 + -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 + -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 + -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 + -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 + -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 + -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 + 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 + 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 + -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 + -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 + -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 + -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 + 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 + -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 + -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 + 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 + 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 + 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 + 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 + 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 + 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 + 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 + -0.4454 -0.5595 -1.1459 H 0 0 0 0 0 0 + -0.2900 2.8078 2.4971 H 0 0 0 0 0 0 + -2.3929 1.6298 2.0214 H 0 0 0 0 0 0 + -6.5284 -3.0967 -0.2613 H 0 0 0 0 0 0 + -7.0540 -1.7374 -1.2359 H 0 0 0 0 0 0 + -4.4815 1.8349 -1.8280 H 0 0 0 0 0 0 + -2.7894 1.8513 -1.5423 H 0 0 0 0 0 0 + -1.7602 -2.5470 3.6481 H 0 0 0 0 0 0 + -3.4635 -2.2010 3.3029 H 0 0 0 0 0 0 + -2.2643 -0.9035 3.2258 H 0 0 0 0 0 0 + -1.1415 -2.0994 1.2864 H 0 0 0 0 0 0 + -2.3390 -3.3646 1.3940 H 0 0 0 0 0 0 + 4.9763 -1.9126 -0.1637 H 0 0 0 0 0 0 + 4.5821 -2.6384 -1.7539 H 0 0 0 0 0 0 + 3.4501 -2.8146 -0.3921 H 0 0 0 0 0 0 + 3.5242 0.6140 -2.7159 H 0 0 0 0 0 0 + 4.7974 -0.5612 -2.8723 H 0 0 0 0 0 0 + 5.9287 0.3567 -0.8061 H 0 0 0 0 0 0 + 4.6470 1.5764 -0.6650 H 0 0 0 0 0 0 + 6.4849 2.3427 -1.7252 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +4-10l + +> <Family> +A + +> <PC_uM> +3.500000 + +> <TG_uM> +N/A + +> <RL_uM> +27.900000 + +> <set> +0 + +$$$$ +4-10m + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 48 0 0 0 0 0 0 0 0999 V2000 + -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 + -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 + -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 + -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 + -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 + -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 + -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 + -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 + 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 + 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 + -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 + -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 + -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 + -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 + 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 + -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 + -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 + 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 + 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 + 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 + 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 + 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 + 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 + 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 + 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 + -0.4657 0.0396 0.6238 H 0 0 0 0 0 0 + -0.3514 2.9828 -3.3716 H 0 0 0 0 0 0 + -2.4607 1.9031 -2.7180 H 0 0 0 0 0 0 + -6.5785 -2.4985 0.1719 H 0 0 0 0 0 0 + -7.0630 -1.0444 1.0240 H 0 0 0 0 0 0 + -2.7653 2.5160 0.8235 H 0 0 0 0 0 0 + -4.4471 2.5476 1.1650 H 0 0 0 0 0 0 + -2.0300 -3.7915 -2.8451 H 0 0 0 0 0 0 + -3.6945 -3.1865 -2.8195 H 0 0 0 0 0 0 + -2.9803 -3.8885 -1.3545 H 0 0 0 0 0 0 + -1.3147 -2.0358 -1.2738 H 0 0 0 0 0 0 + -2.0159 -1.3408 -2.7485 H 0 0 0 0 0 0 + 3.3029 -2.3948 0.2052 H 0 0 0 0 0 0 + 4.6524 -2.0076 1.2684 H 0 0 0 0 0 0 + 4.8312 0.0485 2.2034 H 0 0 0 0 0 0 + 3.4605 1.1130 2.1145 H 0 0 0 0 0 0 + 4.4343 2.2033 0.0419 H 0 0 0 0 0 0 + 5.8282 1.1125 0.1446 H 0 0 0 0 0 0 + 6.2007 3.1297 1.0861 H 0 0 0 0 0 0 + 5.4055 -2.6745 -1.0386 H 0 0 0 0 0 0 + 5.9045 -1.0207 -0.6624 H 0 0 0 0 0 0 + 4.5172 -1.3004 -1.7243 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 +M END +> <Name> +4-10m + +> <Family> +A + +> <PC_uM> +11.500000 + +> <TG_uM> +N/A + +> <RL_uM> +27.000000 + +> <set> +1 + +$$$$ +4-10n + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 51 0 0 0 0 0 0 0 0999 V2000 + -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 + -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 + -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 + -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 + -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 + -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 + -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 + -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 + 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 + 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 + -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 + -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 + -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 + -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 + 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 + -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 + -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 + 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 + 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 + 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 + 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 + 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 + 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 + 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 + 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 + 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 + -0.4769 0.0993 0.6399 H 0 0 0 0 0 0 + -0.3457 2.9878 -3.3943 H 0 0 0 0 0 0 + -2.4508 1.8933 -2.7520 H 0 0 0 0 0 0 + -6.5419 -2.5327 0.1537 H 0 0 0 0 0 0 + -7.0528 -1.0765 0.9862 H 0 0 0 0 0 0 + -2.8070 2.5427 0.7834 H 0 0 0 0 0 0 + -4.4928 2.5545 1.1067 H 0 0 0 0 0 0 + -1.9563 -3.7820 -2.8330 H 0 0 0 0 0 0 + -3.6291 -3.2008 -2.8209 H 0 0 0 0 0 0 + -2.9144 -3.8852 -1.3478 H 0 0 0 0 0 0 + -1.2759 -2.0081 -1.2657 H 0 0 0 0 0 0 + -1.9766 -1.3321 -2.7492 H 0 0 0 0 0 0 + 3.2282 -2.3459 0.5040 H 0 0 0 0 0 0 + 4.6572 -1.8823 1.4229 H 0 0 0 0 0 0 + 4.7530 0.1752 2.3262 H 0 0 0 0 0 0 + 3.4343 1.2859 2.1186 H 0 0 0 0 0 0 + 4.5204 2.1683 -0.0071 H 0 0 0 0 0 0 + 5.8747 1.0529 0.2571 H 0 0 0 0 0 0 + 6.2659 3.1308 1.0445 H 0 0 0 0 0 0 + 5.7295 -1.0160 -0.6832 H 0 0 0 0 0 0 + 4.2815 -1.4169 -1.5971 H 0 0 0 0 0 0 + 6.0137 -3.1612 -1.8699 H 0 0 0 0 0 0 + 4.5998 -3.8394 -1.0452 H 0 0 0 0 0 0 + 6.0579 -3.4319 -0.1191 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 25 26 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 +M END +> <Name> +4-10n + +> <Family> +A + +> <PC_uM> +2.500000 + +> <TG_uM> +N/A + +> <RL_uM> +0.440000 + +> <set> +0 + +$$$$ +4-10o + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 53 54 0 0 0 0 0 0 0 0999 V2000 + -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 + -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 + -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 + -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 + -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 + -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 + -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 + -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 + 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 + 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 + -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 + -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 + -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 + -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 + 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 + -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 + -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 + 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 + 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 + 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 + 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 + 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 + 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 + 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 + 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 + 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 + 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 + -0.4604 0.1431 1.0557 H 0 0 0 0 0 0 + -0.7250 3.4336 -2.6504 H 0 0 0 0 0 0 + -2.7502 2.2315 -1.9463 H 0 0 0 0 0 0 + -6.4836 -2.5858 0.8515 H 0 0 0 0 0 0 + -7.0038 -1.1899 1.7765 H 0 0 0 0 0 0 + -2.9008 2.5886 1.5433 H 0 0 0 0 0 0 + -4.5666 2.5228 1.9518 H 0 0 0 0 0 0 + -2.0339 -3.5136 -2.4356 H 0 0 0 0 0 0 + -3.7163 -2.9708 -2.3236 H 0 0 0 0 0 0 + -2.9305 -3.7287 -0.9246 H 0 0 0 0 0 0 + -1.3286 -1.8243 -0.7868 H 0 0 0 0 0 0 + -2.0974 -1.0753 -2.2002 H 0 0 0 0 0 0 + 4.7548 0.0382 2.4171 H 0 0 0 0 0 0 + 3.3643 1.0673 2.4304 H 0 0 0 0 0 0 + 4.3281 2.4426 0.5460 H 0 0 0 0 0 0 + 5.7245 1.3535 0.4685 H 0 0 0 0 0 0 + 6.1154 3.2182 1.6790 H 0 0 0 0 0 0 + 5.8869 -2.5699 -0.0096 H 0 0 0 0 0 0 + 6.0578 -1.2562 1.1498 H 0 0 0 0 0 0 + 5.7849 -0.8899 -0.5582 H 0 0 0 0 0 0 + 3.7693 -3.1596 -1.0465 H 0 0 0 0 0 0 + 3.5388 -1.5193 -1.6727 H 0 0 0 0 0 0 + 2.2704 -2.2929 -0.7092 H 0 0 0 0 0 0 + 3.9835 -3.5509 1.4473 H 0 0 0 0 0 0 + 2.5634 -2.5575 1.8179 H 0 0 0 0 0 0 + 4.1150 -2.1979 2.5770 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 17 38 1 0 0 0 + 17 39 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 26 1 0 0 0 + 21 27 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 27 51 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 +M END +> <Name> +4-10o + +> <Family> +A + +> <PC_uM> +4.900000 + +> <TG_uM> +N/A + +> <RL_uM> +10.300000 + +> <set> +0 + +$$$$ +4-10p + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -5.5388 -1.0336 -1.5817 N 0 0 0 0 0 0 + -6.0376 -1.5122 -0.4433 C 0 0 0 0 0 0 + -5.4076 -1.4695 0.7302 N 0 0 0 0 0 0 + -4.1753 -0.9018 0.7657 C 0 0 0 0 0 0 + -3.5609 -0.3735 -0.3690 C 0 0 0 0 0 0 + -4.3100 -0.4873 -1.5424 C 0 0 0 0 0 0 + -2.2284 0.2468 -0.3466 C 0 0 0 0 0 0 + -1.0674 -0.5448 -0.3988 C 0 0 0 0 0 0 + 0.2152 0.0275 -0.3772 C 0 0 0 0 0 0 + 0.3269 1.4261 -0.3339 C 0 0 0 0 0 0 + -0.8163 2.2276 -0.2872 C 0 0 0 0 0 0 + -2.0838 1.6403 -0.2907 C 0 0 0 0 0 0 + -7.2736 -2.0790 -0.4761 N 0 0 0 0 0 0 + -3.8629 0.0235 -2.7484 N 0 0 0 0 0 0 + 1.8686 2.2114 -0.3481 Cl 0 0 0 0 0 0 + -3.9093 0.4186 2.8905 C 0 0 0 0 0 0 + -3.5423 -0.8520 2.1373 C 0 0 0 0 0 0 + 1.3347 -0.8258 -0.4510 N 0 0 0 0 0 0 + 1.8100 -1.0042 0.6863 N 0 0 0 0 0 0 + 2.9039 -1.8246 0.7134 N 0 0 0 0 0 0 + 3.4845 -2.4658 -0.4708 C 0 0 0 0 0 0 + 3.5749 -1.9527 2.0049 C 0 0 0 0 0 0 + 4.4028 -0.7247 2.3855 C 0 0 0 0 0 0 + 4.9732 -0.9010 3.6856 O 0 0 0 0 0 0 + 4.7289 -1.7760 -0.9788 C 0 0 0 0 0 0 + 5.9889 -2.3766 -0.8338 C 0 0 0 0 0 0 + 7.1378 -1.7381 -1.3072 C 0 0 0 0 0 0 + 7.0410 -0.4963 -1.9320 C 0 0 0 0 0 0 + 5.7962 0.1110 -2.0804 C 0 0 0 0 0 0 + 4.6469 -0.5254 -1.6087 C 0 0 0 0 0 0 + -1.1540 -1.6296 -0.4543 H 0 0 0 0 0 0 + -0.7323 3.3119 -0.2535 H 0 0 0 0 0 0 + -2.9633 2.2822 -0.2560 H 0 0 0 0 0 0 + -7.6761 -2.4435 0.3743 H 0 0 0 0 0 0 + -7.7842 -2.1177 -1.3459 H 0 0 0 0 0 0 + -4.4796 -0.1193 -3.5417 H 0 0 0 0 0 0 + -2.8705 -0.0167 -2.9536 H 0 0 0 0 0 0 + -3.4583 0.4092 3.8878 H 0 0 0 0 0 0 + -4.9941 0.5077 3.0112 H 0 0 0 0 0 0 + -3.5569 1.3139 2.3684 H 0 0 0 0 0 0 + -2.4549 -0.9589 2.0800 H 0 0 0 0 0 0 + -3.8935 -1.7169 2.7147 H 0 0 0 0 0 0 + 2.7487 -2.5363 -1.2804 H 0 0 0 0 0 0 + 3.7068 -3.5046 -0.1969 H 0 0 0 0 0 0 + 4.2029 -2.8514 2.0035 H 0 0 0 0 0 0 + 2.8060 -2.1292 2.7675 H 0 0 0 0 0 0 + 3.7766 0.1734 2.4054 H 0 0 0 0 0 0 + 5.2167 -0.5624 1.6736 H 0 0 0 0 0 0 + 5.4858 -0.0823 3.8593 H 0 0 0 0 0 0 + 6.0858 -3.3487 -0.3506 H 0 0 0 0 0 0 + 8.1106 -2.2115 -1.1886 H 0 0 0 0 0 0 + 7.9360 -0.0013 -2.3040 H 0 0 0 0 0 0 + 5.7174 1.0820 -2.5664 H 0 0 0 0 0 0 + 3.6818 -0.0385 -1.7338 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 16 17 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 41 1 0 0 0 + 17 42 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 43 1 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 22 45 1 0 0 0 + 22 46 1 0 0 0 + 23 24 1 0 0 0 + 23 47 1 0 0 0 + 23 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 2 0 0 0 + 25 30 1 0 0 0 + 26 27 1 0 0 0 + 26 50 1 0 0 0 + 27 28 2 0 0 0 + 27 51 1 0 0 0 + 28 29 1 0 0 0 + 28 52 1 0 0 0 + 29 30 2 0 0 0 + 29 53 1 0 0 0 + 30 54 1 0 0 0 +M END +> <Name> +4-10p + +> <Family> +A + +> <PC_uM> +0.260000 + +> <TG_uM> +N/A + +> <RL_uM> +7.000000 + +> <set> +0 + +$$$$ +4-10q + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 48 49 0 0 0 0 0 0 0 0999 V2000 + -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 + -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 + -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 + -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 + -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 + -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 + -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 + -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 + 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 + 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 + -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 + -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 + -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 + -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 + 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 + -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 + -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 + 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 + 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 + 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 + 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 + 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 + 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 + 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 + 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 + 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 + -0.4729 0.0744 0.6712 H 0 0 0 0 0 0 + -0.3021 2.8733 -3.4247 H 0 0 0 0 0 0 + -2.4204 1.8165 -2.7629 H 0 0 0 0 0 0 + -6.5929 -2.4693 0.1967 H 0 0 0 0 0 0 + -7.0665 -1.0026 1.0325 H 0 0 0 0 0 0 + -2.7418 2.5209 0.8091 H 0 0 0 0 0 0 + -4.4253 2.5699 1.1404 H 0 0 0 0 0 0 + -2.0399 -3.8343 -2.7848 H 0 0 0 0 0 0 + -3.7058 -3.2339 -2.7522 H 0 0 0 0 0 0 + -2.9734 -3.9058 -1.2822 H 0 0 0 0 0 0 + -1.3136 -2.0474 -1.2537 H 0 0 0 0 0 0 + -2.0312 -1.3823 -2.7342 H 0 0 0 0 0 0 + 3.3390 -2.3853 0.5024 H 0 0 0 0 0 0 + 4.7572 -1.8870 1.3929 H 0 0 0 0 0 0 + 4.7659 0.1514 2.3550 H 0 0 0 0 0 0 + 3.4222 1.2336 2.1559 H 0 0 0 0 0 0 + 4.5007 2.1948 0.0690 H 0 0 0 0 0 0 + 5.8714 1.0914 0.2967 H 0 0 0 0 0 0 + 6.2304 3.1566 1.1428 H 0 0 0 0 0 0 + 5.7775 -0.9877 -0.7403 H 0 0 0 0 0 0 + 4.3224 -1.4818 -1.6303 H 0 0 0 0 0 0 + 5.9939 -2.9903 -1.7665 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 25 26 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +4-10q + +> <Family> +A + +> <PC_uM> +0.440000 + +> <TG_uM> +N/A + +> <RL_uM> +5.000000 + +> <set> +0 + +$$$$ +4-10r + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 55 0 0 0 0 0 0 0 0999 V2000 + -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 + -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 + -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 + -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 + -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 + -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 + -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 + -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 + 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 + 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 + -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 + -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 + -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 + -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 + 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 + -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 + -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 + 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 + 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 + 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 + 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 + 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 + 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 + 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 + 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 + 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 + 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 + 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 + -0.8304 0.0043 0.3028 H 0 0 0 0 0 0 + -0.3499 2.8968 -3.7021 H 0 0 0 0 0 0 + -2.5409 1.9208 -3.1640 H 0 0 0 0 0 0 + -6.9989 -2.2786 -0.4517 H 0 0 0 0 0 0 + -7.4696 -0.7929 0.3522 H 0 0 0 0 0 0 + -3.0281 2.5886 0.3425 H 0 0 0 0 0 0 + -4.7240 2.6949 0.5839 H 0 0 0 0 0 0 + -2.3600 -3.7902 -3.2185 H 0 0 0 0 0 0 + -3.9926 -3.1082 -3.2960 H 0 0 0 0 0 0 + -3.4016 -3.8318 -1.7875 H 0 0 0 0 0 0 + -1.6578 -2.0565 -1.6159 H 0 0 0 0 0 0 + -2.2370 -1.3430 -3.1338 H 0 0 0 0 0 0 + 2.7681 -2.6477 0.3935 H 0 0 0 0 0 0 + 4.2100 -2.2300 1.2883 H 0 0 0 0 0 0 + 4.3233 -0.1856 2.2262 H 0 0 0 0 0 0 + 3.0733 0.9912 1.9615 H 0 0 0 0 0 0 + 4.2795 1.7976 -0.1225 H 0 0 0 0 0 0 + 5.5630 0.6106 0.1980 H 0 0 0 0 0 0 + 5.3048 -1.4465 -0.8506 H 0 0 0 0 0 0 + 3.8273 -1.8726 -1.7447 H 0 0 0 0 0 0 + 6.7932 3.6757 1.6179 H 0 0 0 0 0 0 + 5.8156 3.6008 0.1351 H 0 0 0 0 0 0 + 7.1294 2.4091 0.4165 H 0 0 0 0 0 0 + 5.9857 -4.7151 -2.1798 H 0 0 0 0 0 0 + 6.5584 -3.0330 -2.1291 H 0 0 0 0 0 0 + 5.0685 -3.4571 -3.0380 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 24 27 1 0 0 0 + 25 26 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 26 28 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 28 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 +M END +> <Name> +4-10r + +> <Family> +A + +> <PC_uM> +0.910000 + +> <TG_uM> +N/A + +> <RL_uM> +26.100000 + +> <set> +0 + +$$$$ +4-10s + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 + -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 + -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 + -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 + -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 + -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 + -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 + -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 + 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 + 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 + -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 + -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 + -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 + -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 + 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 + -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 + -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 + 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 + 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 + 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 + 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 + 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 + 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 + 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 + 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 + 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 + 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 + -0.7910 -0.5003 -1.2639 H 0 0 0 0 0 0 + -0.4331 2.3926 2.7499 H 0 0 0 0 0 0 + -2.5997 1.3947 2.1625 H 0 0 0 0 0 0 + -6.9791 -2.8312 -0.5870 H 0 0 0 0 0 0 + -7.3976 -1.3959 -1.5030 H 0 0 0 0 0 0 + -4.6094 2.0505 -1.8237 H 0 0 0 0 0 0 + -2.9299 1.9557 -1.4848 H 0 0 0 0 0 0 + -2.3567 -2.8028 3.4845 H 0 0 0 0 0 0 + -4.0330 -2.4006 3.0763 H 0 0 0 0 0 0 + -2.8153 -1.1216 3.1686 H 0 0 0 0 0 0 + -1.5997 -2.1915 1.2065 H 0 0 0 0 0 0 + -2.8343 -3.4238 1.1392 H 0 0 0 0 0 0 + 4.3574 -2.5908 -1.0782 H 0 0 0 0 0 0 + 3.5383 -2.8631 -2.6468 H 0 0 0 0 0 0 + 2.6527 -3.1053 -1.1235 H 0 0 0 0 0 0 + 3.0908 0.6495 -2.8024 H 0 0 0 0 0 0 + 4.0819 -0.6898 -3.3712 H 0 0 0 0 0 0 + 5.5271 1.0874 -2.5318 H 0 0 0 0 0 0 + 5.3936 1.3562 1.2614 H 0 0 0 0 0 0 + 6.5537 1.7774 -0.0299 H 0 0 0 0 0 0 + 5.3509 -0.9841 0.5536 H 0 0 0 0 0 0 + 7.0819 -0.5824 0.3932 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 17 38 1 0 0 0 + 17 39 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 23 27 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 25 26 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 +M END +> <Name> +4-10s + +> <Family> +A + +> <PC_uM> +0.570000 + +> <TG_uM> +N/A + +> <RL_uM> +0.500000 + +> <set> +2 + +$$$$ +4-11 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 51 54 0 0 0 0 0 0 0 0999 V2000 + -4.0776 -1.5450 3.2712 N 0 0 0 0 0 0 + -4.4726 -1.7750 2.0207 C 0 0 0 0 0 0 + -3.8935 -1.2504 0.9423 N 0 0 0 0 0 0 + -2.8383 -0.4176 1.1331 C 0 0 0 0 0 0 + -2.3455 -0.1096 2.4004 C 0 0 0 0 0 0 + -3.0171 -0.7366 3.4517 C 0 0 0 0 0 0 + -1.2198 0.8106 2.6249 C 0 0 0 0 0 0 + 0.1082 0.3881 2.4467 C 0 0 0 0 0 0 + 1.1910 1.2629 2.6385 C 0 0 0 0 0 0 + 0.9306 2.5768 3.0559 C 0 0 0 0 0 0 + -0.3825 3.0123 3.2453 C 0 0 0 0 0 0 + -1.4483 2.1358 3.0263 C 0 0 0 0 0 0 + -5.5405 -2.5961 1.8292 N 0 0 0 0 0 0 + -2.6794 -0.5126 4.7748 N 0 0 0 0 0 0 + 2.2145 3.6965 3.3521 Cl 0 0 0 0 0 0 + -1.2881 -0.8360 -0.8024 C 0 0 0 0 0 0 + -2.2434 0.1450 -0.1369 C 0 0 0 0 0 0 + 2.5008 0.7834 2.4377 N 0 0 0 0 0 0 + 2.8213 0.9408 1.2437 N 0 0 0 0 0 0 + 4.0594 0.4645 0.9339 N 0 0 0 0 0 0 + 4.8590 -0.3953 1.7978 C 0 0 0 0 0 0 + 4.7580 -1.8423 1.3158 C 0 0 0 0 0 0 + 4.9649 -1.9596 -0.1813 C 0 0 0 0 0 0 + 4.7940 -0.8397 -1.0239 C 0 0 0 0 0 0 + 4.4703 0.5300 -0.4622 C 0 0 0 0 0 0 + 5.2717 -3.2077 -0.7418 C 0 0 0 0 0 0 + 5.4348 -3.3415 -2.1208 C 0 0 0 0 0 0 + 5.2905 -2.2328 -2.9519 C 0 0 0 0 0 0 + 4.9733 -0.9881 -2.4075 C 0 0 0 0 0 0 + 0.3162 -0.6385 2.1479 H 0 0 0 0 0 0 + -0.5875 4.0316 3.5654 H 0 0 0 0 0 0 + -2.4660 2.4946 3.1797 H 0 0 0 0 0 0 + -5.8666 -2.7801 0.8921 H 0 0 0 0 0 0 + -6.0130 -2.9951 2.6262 H 0 0 0 0 0 0 + -1.7029 -0.3706 5.0109 H 0 0 0 0 0 0 + -3.2236 -1.0265 5.4601 H 0 0 0 0 0 0 + -0.8955 -0.4097 -1.7311 H 0 0 0 0 0 0 + -1.7953 -1.7750 -1.0487 H 0 0 0 0 0 0 + -0.4396 -1.0764 -0.1550 H 0 0 0 0 0 0 + -1.7393 1.1004 0.0409 H 0 0 0 0 0 0 + -3.0625 0.3692 -0.8325 H 0 0 0 0 0 0 + 4.5644 -0.3099 2.8482 H 0 0 0 0 0 0 + 5.8958 -0.0421 1.7291 H 0 0 0 0 0 0 + 3.7616 -2.2381 1.5487 H 0 0 0 0 0 0 + 5.4985 -2.4501 1.8482 H 0 0 0 0 0 0 + 5.3663 1.1597 -0.5082 H 0 0 0 0 0 0 + 3.6738 1.0036 -1.0472 H 0 0 0 0 0 0 + 5.3862 -4.0843 -0.1051 H 0 0 0 0 0 0 + 5.6760 -4.3135 -2.5483 H 0 0 0 0 0 0 + 5.4256 -2.3373 -4.0273 H 0 0 0 0 0 0 + 4.8651 -0.1299 -3.0700 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 17 40 1 0 0 0 + 17 41 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 2 0 0 0 + 23 26 1 0 0 0 + 24 25 1 0 0 0 + 24 29 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 2 0 0 0 + 26 48 1 0 0 0 + 27 28 1 0 0 0 + 27 49 1 0 0 0 + 28 29 2 0 0 0 + 28 50 1 0 0 0 + 29 51 1 0 0 0 +M END +> <Name> +4-11 + +> <Family> +A + +> <PC_uM> +5.000000 + +> <TG_uM> +N/A + +> <RL_uM> +1.700000 + +> <set> +2 + +$$$$ +4-14a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.7621 -0.1127 -0.2900 N 0 0 0 0 0 0 + -5.9946 -1.3211 -0.8003 C 0 0 0 0 0 0 + -5.1161 -2.0114 -1.5258 N 0 0 0 0 0 0 + -3.9062 -1.4429 -1.7610 C 0 0 0 0 0 0 + -3.5620 -0.1829 -1.2730 C 0 0 0 0 0 0 + -4.5548 0.4374 -0.5132 C 0 0 0 0 0 0 + -2.2576 0.4464 -1.5257 C 0 0 0 0 0 0 + -1.1476 0.1466 -0.7173 C 0 0 0 0 0 0 + 0.1117 0.7248 -0.9529 C 0 0 0 0 0 0 + 0.2439 1.6420 -2.0059 C 0 0 0 0 0 0 + -0.8506 1.9577 -2.8136 C 0 0 0 0 0 0 + -2.0919 1.3632 -2.5737 C 0 0 0 0 0 0 + -7.2084 -1.8895 -0.5690 N 0 0 0 0 0 0 + -4.3905 1.7081 0.0091 N 0 0 0 0 0 0 + 1.7564 2.4108 -2.3410 Cl 0 0 0 0 0 0 + -3.1571 -1.9698 -4.1040 C 0 0 0 0 0 0 + -2.9767 -2.2665 -2.6223 C 0 0 0 0 0 0 + 1.1955 0.4090 -0.1085 N 0 0 0 0 0 0 + 1.6339 -0.7237 -0.3885 N 0 0 0 0 0 0 + 2.6900 -1.1152 0.3859 N 0 0 0 0 0 0 + 3.2611 -2.4305 0.0960 C 0 0 0 0 0 0 + 3.3334 -0.2443 1.3709 C 0 0 0 0 0 0 + 4.5410 -2.3595 -0.7003 C 0 0 0 0 0 0 + 5.7639 -2.7263 -0.1192 C 0 0 0 0 0 0 + 6.9479 -2.6528 -0.8555 C 0 0 0 0 0 0 + 6.9224 -2.2131 -2.1779 C 0 0 0 0 0 0 + 5.7134 -1.8475 -2.7669 C 0 0 0 0 0 0 + 4.5284 -1.9208 -2.0330 C 0 0 0 0 0 0 + 4.2738 0.7974 0.7630 C 0 0 0 0 0 0 + 4.8232 1.5971 1.8267 O 0 0 0 0 0 0 + 5.6822 2.5731 1.4218 C 0 0 0 0 0 0 + 5.9997 2.8003 0.2600 O 0 0 0 0 0 0 + 6.1931 3.3346 2.6063 C 0 0 0 0 0 0 + -1.2546 -0.5535 0.1107 H 0 0 0 0 0 0 + -0.7485 2.6673 -3.6315 H 0 0 0 0 0 0 + -2.9344 1.6246 -3.2137 H 0 0 0 0 0 0 + -7.4109 -2.8039 -0.9445 H 0 0 0 0 0 0 + -7.8976 -1.3935 -0.0239 H 0 0 0 0 0 0 + -5.1687 2.0646 0.5541 H 0 0 0 0 0 0 + -3.4692 1.9896 0.3264 H 0 0 0 0 0 0 + -2.4915 -2.6027 -4.6994 H 0 0 0 0 0 0 + -2.9285 -0.9259 -4.3380 H 0 0 0 0 0 0 + -4.1864 -2.1659 -4.4234 H 0 0 0 0 0 0 + -3.1886 -3.3289 -2.4468 H 0 0 0 0 0 0 + -1.9316 -2.1234 -2.3301 H 0 0 0 0 0 0 + 2.5240 -3.0246 -0.4592 H 0 0 0 0 0 0 + 3.4154 -2.9461 1.0513 H 0 0 0 0 0 0 + 3.8846 -0.8702 2.0837 H 0 0 0 0 0 0 + 2.5588 0.2483 1.9714 H 0 0 0 0 0 0 + 5.8036 -3.0700 0.9138 H 0 0 0 0 0 0 + 7.8923 -2.9396 -0.3958 H 0 0 0 0 0 0 + 7.8465 -2.1558 -2.7504 H 0 0 0 0 0 0 + 5.6930 -1.5039 -3.7995 H 0 0 0 0 0 0 + 3.5905 -1.6283 -2.5039 H 0 0 0 0 0 0 + 3.7306 1.4470 0.0686 H 0 0 0 0 0 0 + 5.0927 0.3098 0.2248 H 0 0 0 0 0 0 + 6.8576 4.1331 2.2640 H 0 0 0 0 0 0 + 6.7578 2.6659 3.2605 H 0 0 0 0 0 0 + 5.3570 3.7864 3.1458 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 39 1 0 0 0 + 14 40 1 0 0 0 + 16 17 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 17 44 1 0 0 0 + 17 45 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 23 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 22 29 1 0 0 0 + 22 48 1 0 0 0 + 22 49 1 0 0 0 + 23 24 2 0 0 0 + 23 28 1 0 0 0 + 24 25 1 0 0 0 + 24 50 1 0 0 0 + 25 26 2 0 0 0 + 25 51 1 0 0 0 + 26 27 1 0 0 0 + 26 52 1 0 0 0 + 27 28 2 0 0 0 + 27 53 1 0 0 0 + 28 54 1 0 0 0 + 29 30 1 0 0 0 + 29 55 1 0 0 0 + 29 56 1 0 0 0 + 30 31 1 0 0 0 + 31 32 2 0 0 0 + 31 33 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +4-14a + +> <Family> +A + +> <PC_uM> +0.170000 + +> <TG_uM> +0.690000 + +> <RL_uM> +19.400000 + +> <set> +0 + +$$$$ +5-10e + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 67 69 0 0 0 0 0 0 0 0999 V2000 + -5.9554 -1.1670 -2.7269 N 0 0 0 0 0 0 + -6.5563 -1.3904 -1.5604 C 0 0 0 0 0 0 + -6.0685 -1.0109 -0.3797 N 0 0 0 0 0 0 + -4.8900 -0.3403 -0.3651 C 0 0 0 0 0 0 + -4.1812 -0.0552 -1.5327 C 0 0 0 0 0 0 + -4.7753 -0.5223 -2.7058 C 0 0 0 0 0 0 + -2.9084 0.6838 -1.5345 C 0 0 0 0 0 0 + -1.7000 0.0401 -1.2185 C 0 0 0 0 0 0 + -0.4751 0.7280 -1.2224 C 0 0 0 0 0 0 + -0.4675 2.0882 -1.5735 C 0 0 0 0 0 0 + -1.6613 2.7440 -1.8834 C 0 0 0 0 0 0 + -2.8713 2.0464 -1.8629 C 0 0 0 0 0 0 + -7.7473 -2.0473 -1.5723 N 0 0 0 0 0 0 + -4.2193 -0.2903 -3.9512 N 0 0 0 0 0 0 + 1.0020 2.9975 -1.6547 Cl 0 0 0 0 0 0 + -5.3057 -0.1798 2.1586 C 0 0 0 0 0 0 + -4.3634 0.0891 0.9900 C 0 0 0 0 0 0 + 0.6924 -0.0028 -0.9259 N 0 0 0 0 0 0 + 1.1289 0.3090 0.1990 N 0 0 0 0 0 0 + 2.2161 -0.4288 0.5806 N 0 0 0 0 0 0 + 2.4328 -1.8059 0.1224 C 0 0 0 0 0 0 + 4.1818 1.8091 2.8229 O 0 0 0 0 0 0 + 4.7204 3.0596 2.8334 C 0 0 0 0 0 0 + 3.7626 -1.9928 -0.5700 C 0 0 0 0 0 0 + 4.6544 -2.9812 -0.1358 C 0 0 0 0 0 0 + 5.8655 -3.2014 -0.8037 C 0 0 0 0 0 0 + 6.2117 -2.4333 -1.9190 C 0 0 0 0 0 0 + 5.3324 -1.4195 -2.3362 C 0 0 0 0 0 0 + 4.1094 -1.2210 -1.6869 C 0 0 0 0 0 0 + 2.9359 0.0404 1.7622 C 0 0 0 0 0 0 + 3.4247 1.4842 1.6432 C 0 0 0 0 0 0 + 4.6093 3.8873 1.9363 O 0 0 0 0 0 0 + 5.4790 3.2795 4.1053 C 0 0 0 0 0 0 + 7.3490 -2.6101 -2.6615 O 0 0 0 0 0 0 + 8.2051 -3.6909 -2.2975 C 0 0 0 0 0 0 + 5.5669 -0.6168 -3.4260 O 0 0 0 0 0 0 + 6.7446 0.1812 -3.2628 C 0 0 0 0 0 0 + -1.7012 -1.0197 -0.9656 H 0 0 0 0 0 0 + -1.6589 3.7982 -2.1517 H 0 0 0 0 0 0 + -3.7901 2.5759 -2.1177 H 0 0 0 0 0 0 + -8.2237 -2.2284 -0.7020 H 0 0 0 0 0 0 + -8.1452 -2.3492 -2.4495 H 0 0 0 0 0 0 + -3.2089 -0.2847 -4.0394 H 0 0 0 0 0 0 + -4.7260 -0.6803 -4.7392 H 0 0 0 0 0 0 + -4.8600 0.1838 3.0900 H 0 0 0 0 0 0 + -5.5003 -1.2514 2.2744 H 0 0 0 0 0 0 + -6.2662 0.3284 2.0224 H 0 0 0 0 0 0 + -4.1539 1.1651 0.9677 H 0 0 0 0 0 0 + -3.4208 -0.4373 1.1833 H 0 0 0 0 0 0 + 1.6393 -2.1291 -0.5603 H 0 0 0 0 0 0 + 2.3557 -2.4500 1.0069 H 0 0 0 0 0 0 + 4.4105 -3.6061 0.7230 H 0 0 0 0 0 0 + 6.5081 -3.9929 -0.4273 H 0 0 0 0 0 0 + 3.4254 -0.4562 -2.0517 H 0 0 0 0 0 0 + 3.7999 -0.6106 1.9406 H 0 0 0 0 0 0 + 2.2798 -0.0777 2.6333 H 0 0 0 0 0 0 + 4.0618 1.5914 0.7571 H 0 0 0 0 0 0 + 2.5757 2.1733 1.5593 H 0 0 0 0 0 0 + 5.8741 4.2991 4.1190 H 0 0 0 0 0 0 + 6.3155 2.5786 4.1634 H 0 0 0 0 0 0 + 4.8120 3.1540 4.9619 H 0 0 0 0 0 0 + 9.0390 -3.7089 -3.0056 H 0 0 0 0 0 0 + 7.6825 -4.6497 -2.3741 H 0 0 0 0 0 0 + 8.6219 -3.5419 -1.2962 H 0 0 0 0 0 0 + 6.5830 1.1239 -3.7937 H 0 0 0 0 0 0 + 7.6034 -0.3178 -3.7220 H 0 0 0 0 0 0 + 6.9534 0.4176 -2.2127 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 39 1 0 0 0 + 12 40 1 0 0 0 + 13 41 1 0 0 0 + 13 42 1 0 0 0 + 14 43 1 0 0 0 + 14 44 1 0 0 0 + 16 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 17 48 1 0 0 0 + 17 49 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 50 1 0 0 0 + 21 51 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 52 1 0 0 0 + 26 27 2 0 0 0 + 26 53 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 36 1 0 0 0 + 29 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 34 35 1 0 0 0 + 35 62 1 0 0 0 + 35 63 1 0 0 0 + 35 64 1 0 0 0 + 36 37 1 0 0 0 + 37 65 1 0 0 0 + 37 66 1 0 0 0 + 37 67 1 0 0 0 +M END +> <Name> +5-10e + +> <Family> +A + +> <PC_uM> +1.400000 + +> <TG_uM> +0.080000 + +> <RL_uM> +0.390000 + +> <set> +0 + +$$$$ +5-10f + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 67 69 0 0 0 0 0 0 0 0999 V2000 + -5.9689 -0.3514 -2.7979 N 0 0 0 0 0 0 + -6.4223 -0.9964 -1.7258 C 0 0 0 0 0 0 + -5.8502 -0.9470 -0.5228 N 0 0 0 0 0 0 + -4.7402 -0.1811 -0.3776 C 0 0 0 0 0 0 + -4.1779 0.5279 -1.4410 C 0 0 0 0 0 0 + -4.8505 0.3839 -2.6571 C 0 0 0 0 0 0 + -2.9719 1.3605 -1.2978 C 0 0 0 0 0 0 + -1.6974 0.7756 -1.1939 C 0 0 0 0 0 0 + -0.5340 1.5521 -1.0526 C 0 0 0 0 0 0 + -0.6566 2.9513 -1.0536 C 0 0 0 0 0 0 + -1.9155 3.5500 -1.1531 C 0 0 0 0 0 0 + -3.0622 2.7601 -1.2710 C 0 0 0 0 0 0 + -7.5417 -1.7559 -1.8647 N 0 0 0 0 0 0 + -4.4470 1.0437 -3.8034 N 0 0 0 0 0 0 + 0.7240 3.9903 -0.9539 Cl 0 0 0 0 0 0 + -4.9334 -0.8339 2.0932 C 0 0 0 0 0 0 + -4.1232 -0.1332 1.0077 C 0 0 0 0 0 0 + 0.6991 0.8721 -0.9696 N 0 0 0 0 0 0 + 1.2140 1.0313 0.1544 N 0 0 0 0 0 0 + 2.3551 0.2947 0.3305 N 0 0 0 0 0 0 + 2.4567 -1.0736 -0.1945 C 0 0 0 0 0 0 + 4.4921 2.3470 2.5968 O 0 0 0 0 0 0 + 5.0703 3.5801 2.6287 C 0 0 0 0 0 0 + 3.8227 -1.4004 -0.7507 C 0 0 0 0 0 0 + 4.5483 -2.4920 -0.2549 C 0 0 0 0 0 0 + 5.7939 -2.8315 -0.7911 C 0 0 0 0 0 0 + 6.3308 -2.0673 -1.8308 C 0 0 0 0 0 0 + 5.6206 -0.9737 -2.3367 C 0 0 0 0 0 0 + 4.3722 -0.6477 -1.7970 C 0 0 0 0 0 0 + 3.1615 0.6581 1.4962 C 0 0 0 0 0 0 + 3.6307 2.1131 1.4694 C 0 0 0 0 0 0 + 4.9163 4.4578 1.7867 O 0 0 0 0 0 0 + 5.9370 3.7101 3.8441 C 0 0 0 0 0 0 + 6.0318 -0.1539 -3.3537 O 0 0 0 0 0 0 + 7.3059 -0.4298 -3.9340 C 0 0 0 0 0 0 + 6.3830 -3.9234 -0.2112 O 0 0 0 0 0 0 + 7.5848 -4.4043 -0.8111 C 0 0 0 0 0 0 + -1.5975 -0.3091 -1.2182 H 0 0 0 0 0 0 + -2.0120 4.6336 -1.1505 H 0 0 0 0 0 0 + -4.0320 3.2502 -1.3529 H 0 0 0 0 0 0 + -7.9099 -2.2543 -1.0670 H 0 0 0 0 0 0 + -8.0154 -1.7899 -2.7549 H 0 0 0 0 0 0 + -3.4548 1.1768 -3.9642 H 0 0 0 0 0 0 + -5.0002 0.8608 -4.6344 H 0 0 0 0 0 0 + -4.4323 -0.7331 3.0615 H 0 0 0 0 0 0 + -5.0407 -1.9033 1.8822 H 0 0 0 0 0 0 + -5.9353 -0.4008 2.1845 H 0 0 0 0 0 0 + -3.9968 0.9142 1.3058 H 0 0 0 0 0 0 + -3.1327 -0.5976 0.9674 H 0 0 0 0 0 0 + 1.7235 -1.2484 -0.9885 H 0 0 0 0 0 0 + 2.1940 -1.7473 0.6304 H 0 0 0 0 0 0 + 4.1370 -3.0925 0.5570 H 0 0 0 0 0 0 + 7.2998 -2.3229 -2.2447 H 0 0 0 0 0 0 + 3.8192 0.2029 -2.1958 H 0 0 0 0 0 0 + 4.0434 0.0099 1.5449 H 0 0 0 0 0 0 + 2.5765 0.4484 2.3998 H 0 0 0 0 0 0 + 4.1776 2.3085 0.5381 H 0 0 0 0 0 0 + 2.7736 2.7939 1.5313 H 0 0 0 0 0 0 + 6.3172 4.7338 3.9096 H 0 0 0 0 0 0 + 6.7837 3.0230 3.7712 H 0 0 0 0 0 0 + 5.3502 3.5026 4.7429 H 0 0 0 0 0 0 + 7.4803 0.3106 -4.7204 H 0 0 0 0 0 0 + 7.3220 -1.4207 -4.3996 H 0 0 0 0 0 0 + 8.1051 -0.3251 -3.1930 H 0 0 0 0 0 0 + 7.8889 -5.3064 -0.2716 H 0 0 0 0 0 0 + 8.3914 -3.6706 -0.7159 H 0 0 0 0 0 0 + 7.4211 -4.6816 -1.8578 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 39 1 0 0 0 + 12 40 1 0 0 0 + 13 41 1 0 0 0 + 13 42 1 0 0 0 + 14 43 1 0 0 0 + 14 44 1 0 0 0 + 16 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 17 48 1 0 0 0 + 17 49 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 50 1 0 0 0 + 21 51 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 52 1 0 0 0 + 26 27 2 0 0 0 + 26 36 1 0 0 0 + 27 28 1 0 0 0 + 27 53 1 0 0 0 + 28 29 2 0 0 0 + 28 34 1 0 0 0 + 29 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 34 35 1 0 0 0 + 35 62 1 0 0 0 + 35 63 1 0 0 0 + 35 64 1 0 0 0 + 36 37 1 0 0 0 + 37 65 1 0 0 0 + 37 66 1 0 0 0 + 37 67 1 0 0 0 +M END +> <Name> +5-10f + +> <Family> +A + +> <PC_uM> +0.860000 + +> <TG_uM> +0.378000 + +> <RL_uM> +0.845000 + +> <set> +0 + +$$$$ +5-10g + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 71 73 0 0 0 0 0 0 0 0999 V2000 + -6.2033 -0.6239 -2.5332 N 0 0 0 0 0 0 + -6.7115 -0.9785 -1.3542 C 0 0 0 0 0 0 + -6.1717 -0.6602 -0.1778 N 0 0 0 0 0 0 + -5.0307 0.0724 -0.1796 C 0 0 0 0 0 0 + -4.4145 0.4868 -1.3607 C 0 0 0 0 0 0 + -5.0620 0.0891 -2.5304 C 0 0 0 0 0 0 + -3.1728 1.2730 -1.3783 C 0 0 0 0 0 0 + -1.9243 0.6386 -1.2503 C 0 0 0 0 0 0 + -0.7241 1.3680 -1.2422 C 0 0 0 0 0 0 + -0.7833 2.7604 -1.4091 C 0 0 0 0 0 0 + -2.0159 3.4060 -1.5482 C 0 0 0 0 0 0 + -3.2010 2.6661 -1.5286 C 0 0 0 0 0 0 + -7.8602 -1.7062 -1.3460 N 0 0 0 0 0 0 + -4.6063 0.4703 -3.7808 N 0 0 0 0 0 0 + 0.6505 3.7268 -1.4519 Cl 0 0 0 0 0 0 + -5.2740 -0.0137 2.3667 C 0 0 0 0 0 0 + -4.4393 0.4291 1.1704 C 0 0 0 0 0 0 + 0.4826 0.6523 -1.1067 N 0 0 0 0 0 0 + 0.9352 0.7920 0.0460 N 0 0 0 0 0 0 + 2.0210 0.0067 0.3143 N 0 0 0 0 0 0 + 2.3460 -1.2069 -0.4460 C 0 0 0 0 0 0 + 4.3752 1.4855 2.7893 O 0 0 0 0 0 0 + 5.4439 2.3295 2.7976 C 0 0 0 0 0 0 + 3.8076 -1.3023 -0.8314 C 0 0 0 0 0 0 + 4.5944 -2.3737 -0.3707 C 0 0 0 0 0 0 + 5.9336 -2.4940 -0.7495 C 0 0 0 0 0 0 + 6.4948 -1.5043 -1.5753 C 0 0 0 0 0 0 + 5.7251 -0.4304 -2.0544 C 0 0 0 0 0 0 + 4.3818 -0.3409 -1.6809 C 0 0 0 0 0 0 + 2.6801 0.2501 1.5962 C 0 0 0 0 0 0 + 3.6446 1.4350 1.5498 C 0 0 0 0 0 0 + 5.7824 3.0527 1.8656 O 0 0 0 0 0 0 + 6.1626 2.2454 4.1086 C 0 0 0 0 0 0 + 6.3648 0.4516 -2.8876 O 0 0 0 0 0 0 + 5.7123 1.6976 -3.1227 C 0 0 0 0 0 0 + 6.7692 -3.5105 -0.3601 O 0 0 0 0 0 0 + 6.1625 -4.6542 0.2390 C 0 0 0 0 0 0 + 7.8058 -1.6295 -1.9842 O 0 0 0 0 0 0 + 8.6714 -0.9611 -1.0599 C 0 0 0 0 0 0 + -1.8738 -0.4454 -1.1497 H 0 0 0 0 0 0 + -2.0626 4.4847 -1.6778 H 0 0 0 0 0 0 + -4.1508 3.1897 -1.6369 H 0 0 0 0 0 0 + -8.2543 -2.0036 -0.4664 H 0 0 0 0 0 0 + -8.2774 -1.9953 -2.2176 H 0 0 0 0 0 0 + -3.6059 0.5461 -3.9294 H 0 0 0 0 0 0 + -5.1451 0.1363 -4.5725 H 0 0 0 0 0 0 + -4.7854 0.2899 3.2982 H 0 0 0 0 0 0 + -5.3866 -1.1022 2.3878 H 0 0 0 0 0 0 + -6.2752 0.4314 2.3436 H 0 0 0 0 0 0 + -4.3098 1.5152 1.2262 H 0 0 0 0 0 0 + -3.4498 -0.0340 1.2553 H 0 0 0 0 0 0 + 1.7511 -1.2767 -1.3631 H 0 0 0 0 0 0 + 2.0483 -2.0583 0.1800 H 0 0 0 0 0 0 + 4.1331 -3.1066 0.2884 H 0 0 0 0 0 0 + 3.7451 0.4634 -2.0409 H 0 0 0 0 0 0 + 3.2046 -0.6582 1.9154 H 0 0 0 0 0 0 + 1.9088 0.4282 2.3564 H 0 0 0 0 0 0 + 4.3431 1.3169 0.7152 H 0 0 0 0 0 0 + 3.0916 2.3731 1.4206 H 0 0 0 0 0 0 + 7.0459 2.8918 4.0826 H 0 0 0 0 0 0 + 6.4908 1.2165 4.2786 H 0 0 0 0 0 0 + 5.5067 2.5797 4.9166 H 0 0 0 0 0 0 + 6.3919 2.3187 -3.7136 H 0 0 0 0 0 0 + 5.5077 2.2219 -2.1822 H 0 0 0 0 0 0 + 4.7981 1.5574 -3.7081 H 0 0 0 0 0 0 + 6.9442 -5.4039 0.3949 H 0 0 0 0 0 0 + 5.4083 -5.0923 -0.4221 H 0 0 0 0 0 0 + 5.7389 -4.4073 1.2167 H 0 0 0 0 0 0 + 9.6898 -1.0196 -1.4561 H 0 0 0 0 0 0 + 8.6586 -1.4566 -0.0835 H 0 0 0 0 0 0 + 8.4091 0.0978 -0.9552 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 40 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 41 1 0 0 0 + 12 42 1 0 0 0 + 13 43 1 0 0 0 + 13 44 1 0 0 0 + 14 45 1 0 0 0 + 14 46 1 0 0 0 + 16 17 1 0 0 0 + 16 47 1 0 0 0 + 16 48 1 0 0 0 + 16 49 1 0 0 0 + 17 50 1 0 0 0 + 17 51 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 52 1 0 0 0 + 21 53 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 54 1 0 0 0 + 26 27 2 0 0 0 + 26 36 1 0 0 0 + 27 28 1 0 0 0 + 27 38 1 0 0 0 + 28 29 2 0 0 0 + 28 34 1 0 0 0 + 29 55 1 0 0 0 + 30 31 1 0 0 0 + 30 56 1 0 0 0 + 30 57 1 0 0 0 + 31 58 1 0 0 0 + 31 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 33 62 1 0 0 0 + 34 35 1 0 0 0 + 35 63 1 0 0 0 + 35 64 1 0 0 0 + 35 65 1 0 0 0 + 36 37 1 0 0 0 + 37 66 1 0 0 0 + 37 67 1 0 0 0 + 37 68 1 0 0 0 + 38 39 1 0 0 0 + 39 69 1 0 0 0 + 39 70 1 0 0 0 + 39 71 1 0 0 0 +M END +> <Name> +5-10g + +> <Family> +A + +> <PC_uM> +1.500000 + +> <TG_uM> +0.070000 + +> <RL_uM> +0.450000 + +> <set> +2 + +$$$$ +5-10h + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.3875 -0.8173 -3.1739 N 0 0 0 0 0 0 + -5.8916 -1.4330 -2.1073 C 0 0 0 0 0 0 + -5.3394 -1.4105 -0.8950 N 0 0 0 0 0 0 + -4.1967 -0.7020 -0.7298 C 0 0 0 0 0 0 + -3.5835 -0.0260 -1.7848 C 0 0 0 0 0 0 + -4.2381 -0.1411 -3.0141 C 0 0 0 0 0 0 + -2.3306 0.7312 -1.6373 C 0 0 0 0 0 0 + -1.1004 0.0620 -1.5198 C 0 0 0 0 0 0 + 0.1154 0.7579 -1.4272 C 0 0 0 0 0 0 + 0.0899 2.1617 -1.4891 C 0 0 0 0 0 0 + -1.1254 2.8436 -1.5871 C 0 0 0 0 0 0 + -2.3261 2.1330 -1.6559 C 0 0 0 0 0 0 + -7.0471 -2.1311 -2.2622 N 0 0 0 0 0 0 + -3.7752 0.4935 -4.1538 N 0 0 0 0 0 0 + 1.5409 3.1039 -1.4862 Cl 0 0 0 0 0 0 + -4.4581 -1.3547 1.7325 C 0 0 0 0 0 0 + -3.6009 -0.6854 0.6641 C 0 0 0 0 0 0 + 1.2960 -0.0082 -1.3458 N 0 0 0 0 0 0 + 1.8875 0.2035 -0.2714 N 0 0 0 0 0 0 + 3.0197 -0.5422 -0.1104 N 0 0 0 0 0 0 + 3.3600 -1.7045 -0.9338 C 0 0 0 0 0 0 + 5.6958 1.4853 1.5599 O 0 0 0 0 0 0 + 5.2366 2.1280 2.6689 C 0 0 0 0 0 0 + 4.4762 -1.4485 -1.9105 C 0 0 0 0 0 0 + 5.7403 -2.0108 -1.7098 C 0 0 0 0 0 0 + 6.7732 -1.8146 -2.6216 C 0 0 0 0 0 0 + 6.5531 -1.0386 -3.7572 C 0 0 0 0 0 0 + 5.3026 -0.4587 -3.9703 C 0 0 0 0 0 0 + 4.2697 -0.6606 -3.0525 C 0 0 0 0 0 0 + 3.9303 -0.1086 0.9454 C 0 0 0 0 0 0 + 4.7086 1.1540 0.5672 C 0 0 0 0 0 0 + 4.0671 2.4132 2.8898 O 0 0 0 0 0 0 + 6.3774 2.4610 3.5815 C 0 0 0 0 0 0 + 5.9765 -2.7592 -0.6229 F 0 0 0 0 0 0 + -1.0768 -1.0282 -1.5127 H 0 0 0 0 0 0 + -1.1473 3.9299 -1.6293 H 0 0 0 0 0 0 + -3.2613 2.6855 -1.7520 H 0 0 0 0 0 0 + -7.4480 -2.6149 -1.4730 H 0 0 0 0 0 0 + -7.4953 -2.1576 -3.1663 H 0 0 0 0 0 0 + -2.7735 0.5837 -4.2873 H 0 0 0 0 0 0 + -4.3143 0.3355 -4.9986 H 0 0 0 0 0 0 + -3.9640 -1.2896 2.7079 H 0 0 0 0 0 0 + -4.6172 -2.4144 1.5073 H 0 0 0 0 0 0 + -5.4390 -0.8733 1.8155 H 0 0 0 0 0 0 + -3.4313 0.3552 0.9674 H 0 0 0 0 0 0 + -2.6315 -1.1957 0.6390 H 0 0 0 0 0 0 + 2.4797 -2.0662 -1.4766 H 0 0 0 0 0 0 + 3.6207 -2.5169 -0.2457 H 0 0 0 0 0 0 + 7.7443 -2.2674 -2.4432 H 0 0 0 0 0 0 + 7.3562 -0.8827 -4.4752 H 0 0 0 0 0 0 + 5.1284 0.1494 -4.8565 H 0 0 0 0 0 0 + 3.2980 -0.2045 -3.2377 H 0 0 0 0 0 0 + 4.6182 -0.9247 1.1939 H 0 0 0 0 0 0 + 3.3337 0.0666 1.8484 H 0 0 0 0 0 0 + 5.2520 0.9975 -0.3709 H 0 0 0 0 0 0 + 4.0398 2.0059 0.3971 H 0 0 0 0 0 0 + 5.9816 2.7741 4.5515 H 0 0 0 0 0 0 + 6.9655 3.2761 3.1543 H 0 0 0 0 0 0 + 7.0020 1.5779 3.7380 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 34 1 0 0 0 + 26 27 2 0 0 0 + 26 49 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +5-10h + +> <Family> +A + +> <PC_uM> +92.000000 + +> <TG_uM> +7.800000 + +> <RL_uM> +14.900000 + +> <set> +0 + +$$$$ +5-10i + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.5576 -0.7254 -3.0734 N 0 0 0 0 0 0 + -6.0400 -1.3496 -2.0001 C 0 0 0 0 0 0 + -5.4532 -1.3441 -0.8027 N 0 0 0 0 0 0 + -4.2891 -0.6632 -0.6676 C 0 0 0 0 0 0 + -3.6889 0.0044 -1.7363 C 0 0 0 0 0 0 + -4.3914 -0.0720 -2.9427 C 0 0 0 0 0 0 + -2.4081 0.7220 -1.6279 C 0 0 0 0 0 0 + -1.1900 0.0182 -1.6237 C 0 0 0 0 0 0 + 0.0474 0.6813 -1.5584 C 0 0 0 0 0 0 + 0.0566 2.0862 -1.5431 C 0 0 0 0 0 0 + -1.1432 2.8025 -1.5358 C 0 0 0 0 0 0 + -2.3650 2.1235 -1.5717 C 0 0 0 0 0 0 + -7.2054 -2.0366 -2.1316 N 0 0 0 0 0 0 + -3.9611 0.5890 -4.0790 N 0 0 0 0 0 0 + 1.5334 2.9875 -1.5672 Cl 0 0 0 0 0 0 + -4.4790 -1.3509 1.7983 C 0 0 0 0 0 0 + -3.6640 -0.6484 0.7145 C 0 0 0 0 0 0 + 1.2221 -0.1028 -1.5523 N 0 0 0 0 0 0 + 1.7645 -0.0349 -0.4323 N 0 0 0 0 0 0 + 2.9019 -0.7789 -0.3058 N 0 0 0 0 0 0 + 3.3500 -1.7769 -1.2790 C 0 0 0 0 0 0 + 5.1253 1.0216 2.0730 O 0 0 0 0 0 0 + 5.7635 2.2184 2.1742 C 0 0 0 0 0 0 + 4.6069 -1.3766 -2.0149 C 0 0 0 0 0 0 + 5.7943 -2.1048 -1.8410 C 0 0 0 0 0 0 + 6.9383 -1.7515 -2.5507 C 0 0 0 0 0 0 + 6.9324 -0.6837 -3.4386 C 0 0 0 0 0 0 + 5.7617 0.0528 -3.6145 C 0 0 0 0 0 0 + 4.6060 -0.2901 -2.9053 C 0 0 0 0 0 0 + 3.6948 -0.5209 0.8930 C 0 0 0 0 0 0 + 4.5697 0.7295 0.7768 C 0 0 0 0 0 0 + 5.9329 3.0098 1.2509 O 0 0 0 0 0 0 + 6.2623 2.4431 3.5702 C 0 0 0 0 0 0 + 8.0614 -2.4648 -2.3863 F 0 0 0 0 0 0 + -1.1973 -1.0703 -1.6765 H 0 0 0 0 0 0 + -1.1409 3.8913 -1.5200 H 0 0 0 0 0 0 + -3.2893 2.7012 -1.5831 H 0 0 0 0 0 0 + -7.5851 -2.5366 -1.3418 H 0 0 0 0 0 0 + -7.6714 -2.0630 -3.0262 H 0 0 0 0 0 0 + -2.9658 0.6902 -4.2436 H 0 0 0 0 0 0 + -4.5356 0.4687 -4.9080 H 0 0 0 0 0 0 + -3.9616 -1.2834 2.7607 H 0 0 0 0 0 0 + -4.6191 -2.4110 1.5655 H 0 0 0 0 0 0 + -5.4667 -0.8929 1.9152 H 0 0 0 0 0 0 + -3.5198 0.3945 1.0238 H 0 0 0 0 0 0 + -2.6804 -1.1289 0.6649 H 0 0 0 0 0 0 + 2.5627 -2.0038 -2.0074 H 0 0 0 0 0 0 + 3.5111 -2.7091 -0.7232 H 0 0 0 0 0 0 + 5.8377 -2.9525 -1.1626 H 0 0 0 0 0 0 + 7.8340 -0.4315 -3.9908 H 0 0 0 0 0 0 + 5.7460 0.8924 -4.3071 H 0 0 0 0 0 0 + 3.6988 0.2942 -3.0561 H 0 0 0 0 0 0 + 4.3074 -1.3991 1.1270 H 0 0 0 0 0 0 + 3.0018 -0.4093 1.7370 H 0 0 0 0 0 0 + 5.3875 0.5668 0.0666 H 0 0 0 0 0 0 + 3.9665 1.5787 0.4341 H 0 0 0 0 0 0 + 6.0449 3.4728 3.8688 H 0 0 0 0 0 0 + 7.3372 2.2540 3.6135 H 0 0 0 0 0 0 + 5.7524 1.7783 4.2726 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 34 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +5-10i + +> <Family> +A + +> <PC_uM> +2.220000 + +> <TG_uM> +1.250000 + +> <RL_uM> +3.870000 + +> <set> +0 + +$$$$ +5-10j + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.6480 -0.7553 -3.1216 N 0 0 0 0 0 0 + -6.1457 -1.3535 -2.0395 C 0 0 0 0 0 0 + -5.5568 -1.3551 -0.8440 N 0 0 0 0 0 0 + -4.3816 -0.6928 -0.7154 C 0 0 0 0 0 0 + -3.7821 -0.0271 -1.7875 C 0 0 0 0 0 0 + -4.4736 -0.1157 -2.9954 C 0 0 0 0 0 0 + -2.5111 0.7030 -1.6687 C 0 0 0 0 0 0 + -1.2886 0.0128 -1.6495 C 0 0 0 0 0 0 + -0.0614 0.6870 -1.5480 C 0 0 0 0 0 0 + -0.0702 2.0917 -1.5048 C 0 0 0 0 0 0 + -1.2782 2.7948 -1.5173 C 0 0 0 0 0 0 + -2.4894 2.1028 -1.5924 C 0 0 0 0 0 0 + -7.3376 -1.9978 -2.1583 N 0 0 0 0 0 0 + -4.0257 0.5158 -4.1437 N 0 0 0 0 0 0 + 1.3980 3.0069 -1.4558 Cl 0 0 0 0 0 0 + -4.5548 -1.3665 1.7536 C 0 0 0 0 0 0 + -3.7240 -0.7183 0.6510 C 0 0 0 0 0 0 + 1.1155 -0.0888 -1.5241 N 0 0 0 0 0 0 + 1.6169 -0.0552 -0.3851 N 0 0 0 0 0 0 + 2.7286 -0.8337 -0.2328 N 0 0 0 0 0 0 + 3.2114 -1.7904 -1.2325 C 0 0 0 0 0 0 + 5.0303 0.9229 2.1148 O 0 0 0 0 0 0 + 5.8981 1.9722 2.1081 C 0 0 0 0 0 0 + 4.4216 -1.2964 -1.9933 C 0 0 0 0 0 0 + 5.6968 -1.8210 -1.7218 C 0 0 0 0 0 0 + 6.8202 -1.3386 -2.3959 C 0 0 0 0 0 0 + 6.6732 -0.3333 -3.3431 C 0 0 0 0 0 0 + 5.4205 0.1937 -3.6345 C 0 0 0 0 0 0 + 4.2957 -0.2874 -2.9624 C 0 0 0 0 0 0 + 3.5163 -0.5783 0.9719 C 0 0 0 0 0 0 + 4.4086 0.6576 0.8459 C 0 0 0 0 0 0 + 6.1993 2.6309 1.1181 O 0 0 0 0 0 0 + 6.4684 2.1953 3.4751 C 0 0 0 0 0 0 + 7.7522 0.1351 -3.9842 F 0 0 0 0 0 0 + -1.2797 -1.0744 -1.7190 H 0 0 0 0 0 0 + -1.2871 3.8818 -1.4787 H 0 0 0 0 0 0 + -3.4209 2.6700 -1.6096 H 0 0 0 0 0 0 + -7.7494 -2.4277 -1.3444 H 0 0 0 0 0 0 + -7.8230 -1.9928 -3.0423 H 0 0 0 0 0 0 + -3.0267 0.5797 -4.3056 H 0 0 0 0 0 0 + -4.5975 0.3793 -4.9709 H 0 0 0 0 0 0 + -3.9974 -1.3600 2.6954 H 0 0 0 0 0 0 + -4.7948 -2.4083 1.5147 H 0 0 0 0 0 0 + -5.4945 -0.8274 1.9117 H 0 0 0 0 0 0 + -3.5007 0.3103 0.9570 H 0 0 0 0 0 0 + -2.7775 -1.2641 0.5722 H 0 0 0 0 0 0 + 2.4121 -2.0587 -1.9329 H 0 0 0 0 0 0 + 3.4504 -2.7190 -0.6994 H 0 0 0 0 0 0 + 5.8259 -2.6044 -0.9753 H 0 0 0 0 0 0 + 7.8050 -1.7439 -2.1823 H 0 0 0 0 0 0 + 5.3217 0.9762 -4.3815 H 0 0 0 0 0 0 + 3.3181 0.1336 -3.1925 H 0 0 0 0 0 0 + 4.1131 -1.4651 1.2154 H 0 0 0 0 0 0 + 2.8200 -0.4481 1.8105 H 0 0 0 0 0 0 + 5.1818 0.4954 0.0900 H 0 0 0 0 0 0 + 3.8087 1.5278 0.5529 H 0 0 0 0 0 0 + 6.7539 3.2463 3.5775 H 0 0 0 0 0 0 + 7.3433 1.5573 3.6161 H 0 0 0 0 0 0 + 5.7182 1.9798 4.2406 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +5-10j + +> <Family> +A + +> <PC_uM> +1.910000 + +> <TG_uM> +4.400000 + +> <RL_uM> +3.830000 + +> <set> +0 + +$$$$ +5-10k + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.5734 -0.7120 -3.0174 N 0 0 0 0 0 0 + -6.0633 -1.2884 -1.9210 C 0 0 0 0 0 0 + -5.4666 -1.2619 -0.7312 N 0 0 0 0 0 0 + -4.2824 -0.6102 -0.6286 C 0 0 0 0 0 0 + -3.6713 0.0043 -1.7223 C 0 0 0 0 0 0 + -4.3878 -0.0896 -2.9181 C 0 0 0 0 0 0 + -2.3717 0.6955 -1.6439 C 0 0 0 0 0 0 + -1.1676 -0.0324 -1.6168 C 0 0 0 0 0 0 + 0.0842 0.6058 -1.5768 C 0 0 0 0 0 0 + 0.1196 2.0120 -1.6051 C 0 0 0 0 0 0 + -1.0665 2.7521 -1.6269 C 0 0 0 0 0 0 + -2.3013 2.0956 -1.6382 C 0 0 0 0 0 0 + -7.2477 -1.9490 -2.0183 N 0 0 0 0 0 0 + -3.9542 0.5222 -4.0818 N 0 0 0 0 0 0 + 1.6164 2.8822 -1.6492 Cl 0 0 0 0 0 0 + -4.4631 -1.2568 1.8415 C 0 0 0 0 0 0 + -3.6490 -0.5712 0.7474 C 0 0 0 0 0 0 + 1.2455 -0.1976 -1.5592 N 0 0 0 0 0 0 + 1.8198 -0.0875 -0.4591 N 0 0 0 0 0 0 + 2.9795 -0.8012 -0.3434 N 0 0 0 0 0 0 + 3.4195 -1.8293 -1.2950 C 0 0 0 0 0 0 + 5.0443 1.1201 2.1021 O 0 0 0 0 0 0 + 5.4771 2.4030 2.2629 C 0 0 0 0 0 0 + 4.6941 -1.4793 -2.0332 C 0 0 0 0 0 0 + 5.8176 -2.3228 -2.0633 C 0 0 0 0 0 0 + 6.9524 -1.9769 -2.8063 C 0 0 0 0 0 0 + 6.9826 -0.7865 -3.5306 C 0 0 0 0 0 0 + 5.8790 0.0598 -3.5153 C 0 0 0 0 0 0 + 4.7423 -0.2873 -2.7826 C 0 0 0 0 0 0 + 3.7736 -0.5296 0.8563 C 0 0 0 0 0 0 + 4.4401 0.8490 0.8255 C 0 0 0 0 0 0 + 5.4220 3.2793 1.4080 O 0 0 0 0 0 0 + 6.0515 2.5926 3.6338 C 0 0 0 0 0 0 + 5.8743 -3.8219 -1.2029 Cl 0 0 0 0 0 0 + -1.1959 -1.1224 -1.6364 H 0 0 0 0 0 0 + -1.0423 3.8401 -1.6511 H 0 0 0 0 0 0 + -3.2135 2.6941 -1.6697 H 0 0 0 0 0 0 + -7.6433 -2.3930 -1.2038 H 0 0 0 0 0 0 + -7.7276 -1.9750 -2.9050 H 0 0 0 0 0 0 + -2.9584 0.5661 -4.2668 H 0 0 0 0 0 0 + -4.5456 0.4017 -4.8985 H 0 0 0 0 0 0 + -3.9373 -1.2043 2.7997 H 0 0 0 0 0 0 + -4.6319 -2.3130 1.6075 H 0 0 0 0 0 0 + -5.4389 -0.7751 1.9661 H 0 0 0 0 0 0 + -3.5024 0.4766 1.0347 H 0 0 0 0 0 0 + -2.6680 -1.0530 0.6997 H 0 0 0 0 0 0 + 2.6411 -2.0356 -2.0382 H 0 0 0 0 0 0 + 3.5129 -2.7506 -0.7129 H 0 0 0 0 0 0 + 7.8181 -2.6352 -2.8335 H 0 0 0 0 0 0 + 7.8652 -0.5272 -4.1085 H 0 0 0 0 0 0 + 5.8970 0.9884 -4.0833 H 0 0 0 0 0 0 + 3.8808 0.3800 -2.7988 H 0 0 0 0 0 0 + 4.5276 -1.3132 0.9896 H 0 0 0 0 0 0 + 3.1070 -0.6051 1.7251 H 0 0 0 0 0 0 + 5.2139 0.8772 0.0510 H 0 0 0 0 0 0 + 3.6919 1.6195 0.6052 H 0 0 0 0 0 0 + 6.2351 3.6564 3.8104 H 0 0 0 0 0 0 + 6.9966 2.0511 3.7111 H 0 0 0 0 0 0 + 5.3418 2.2457 4.3895 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 34 1 0 0 0 + 26 27 2 0 0 0 + 26 49 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +5-10k + +> <Family> +A + +> <PC_uM> +4.700000 + +> <TG_uM> +6.100000 + +> <RL_uM> +8.400000 + +> <set> +0 + +$$$$ +5-10l + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.6254 -0.6909 -3.0384 N 0 0 0 0 0 0 + -6.1200 -1.2534 -1.9372 C 0 0 0 0 0 0 + -5.5036 -1.2617 -0.7547 N 0 0 0 0 0 0 + -4.3007 -0.6447 -0.6597 C 0 0 0 0 0 0 + -3.6972 -0.0238 -1.7541 C 0 0 0 0 0 0 + -4.4223 -0.0975 -2.9468 C 0 0 0 0 0 0 + -2.3981 0.6645 -1.6760 C 0 0 0 0 0 0 + -1.1939 -0.0590 -1.6715 C 0 0 0 0 0 0 + 0.0525 0.5860 -1.6347 C 0 0 0 0 0 0 + 0.0825 1.9911 -1.6394 C 0 0 0 0 0 0 + -1.1050 2.7250 -1.6292 C 0 0 0 0 0 0 + -2.3354 2.0660 -1.6400 C 0 0 0 0 0 0 + -7.3387 -1.8509 -2.0181 N 0 0 0 0 0 0 + -3.9817 0.5069 -4.1097 N 0 0 0 0 0 0 + 1.5741 2.8670 -1.6710 Cl 0 0 0 0 0 0 + -4.4687 -1.2733 1.8179 C 0 0 0 0 0 0 + -3.6303 -0.6618 0.6991 C 0 0 0 0 0 0 + 1.2163 -0.2109 -1.6220 N 0 0 0 0 0 0 + 1.7512 -0.1497 -0.4985 N 0 0 0 0 0 0 + 2.8778 -0.9071 -0.3559 N 0 0 0 0 0 0 + 3.3868 -1.8287 -1.3748 C 0 0 0 0 0 0 + 5.0359 0.8638 2.1177 O 0 0 0 0 0 0 + 5.8347 1.9646 2.1948 C 0 0 0 0 0 0 + 4.6261 -1.3058 -2.0600 C 0 0 0 0 0 0 + 5.8834 -1.8754 -1.8049 C 0 0 0 0 0 0 + 7.0267 -1.3546 -2.4126 C 0 0 0 0 0 0 + 6.9358 -0.2668 -3.2775 C 0 0 0 0 0 0 + 5.6902 0.3021 -3.5408 C 0 0 0 0 0 0 + 4.5424 -0.2155 -2.9385 C 0 0 0 0 0 0 + 3.6460 -0.6730 0.8660 C 0 0 0 0 0 0 + 4.5523 0.5611 0.7963 C 0 0 0 0 0 0 + 6.1948 2.6451 1.2404 O 0 0 0 0 0 0 + 6.2462 2.2201 3.6126 C 0 0 0 0 0 0 + 8.5647 -2.0584 -2.0910 Cl 0 0 0 0 0 0 + -1.2184 -1.1477 -1.6982 H 0 0 0 0 0 0 + -1.0837 3.8133 -1.6236 H 0 0 0 0 0 0 + -3.2508 2.6571 -1.6436 H 0 0 0 0 0 0 + -7.7567 -2.2403 -1.1861 H 0 0 0 0 0 0 + -7.8464 -1.8387 -2.8896 H 0 0 0 0 0 0 + -2.9840 0.5607 -4.2857 H 0 0 0 0 0 0 + -4.5677 0.3883 -4.9276 H 0 0 0 0 0 0 + -3.9182 -1.2413 2.7638 H 0 0 0 0 0 0 + -4.7079 -2.3207 1.6046 H 0 0 0 0 0 0 + -5.4081 -0.7263 1.9519 H 0 0 0 0 0 0 + -3.3784 0.3650 0.9870 H 0 0 0 0 0 0 + -2.6972 -1.2315 0.6252 H 0 0 0 0 0 0 + 2.6196 -2.0592 -2.1238 H 0 0 0 0 0 0 + 3.5902 -2.7816 -0.8697 H 0 0 0 0 0 0 + 5.9726 -2.7207 -1.1246 H 0 0 0 0 0 0 + 7.8248 0.1449 -3.7488 H 0 0 0 0 0 0 + 5.6145 1.1531 -4.2164 H 0 0 0 0 0 0 + 3.5787 0.2460 -3.1479 H 0 0 0 0 0 0 + 4.2357 -1.5667 1.0997 H 0 0 0 0 0 0 + 2.9320 -0.5611 1.6917 H 0 0 0 0 0 0 + 5.4064 0.3707 0.1380 H 0 0 0 0 0 0 + 3.9942 1.4230 0.4143 H 0 0 0 0 0 0 + 6.4120 3.2930 3.7505 H 0 0 0 0 0 0 + 7.1642 1.6728 3.8367 H 0 0 0 0 0 0 + 5.4514 1.9196 4.3020 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 34 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +5-10l + +> <Family> +A + +> <PC_uM> +0.580000 + +> <TG_uM> +1.160000 + +> <RL_uM> +1.290000 + +> <set> +0 + +$$$$ +5-10m + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -5.8317 -0.7573 -3.1379 N 0 0 0 0 0 0 + -6.3281 -1.3654 -2.0611 C 0 0 0 0 0 0 + -5.7376 -1.3817 -0.8683 N 0 0 0 0 0 0 + -4.5644 -0.7174 -0.7336 C 0 0 0 0 0 0 + -3.9653 -0.0376 -1.7964 C 0 0 0 0 0 0 + -4.6575 -0.1169 -3.0060 C 0 0 0 0 0 0 + -2.7015 0.7031 -1.6644 C 0 0 0 0 0 0 + -1.4715 0.0277 -1.6339 C 0 0 0 0 0 0 + -0.2534 0.7166 -1.5271 C 0 0 0 0 0 0 + -0.2753 2.1208 -1.4840 C 0 0 0 0 0 0 + -1.4916 2.8104 -1.5038 C 0 0 0 0 0 0 + -2.6931 2.1045 -1.5863 C 0 0 0 0 0 0 + -7.5241 -2.0022 -2.1845 N 0 0 0 0 0 0 + -4.2135 0.5250 -4.1489 N 0 0 0 0 0 0 + 1.1813 3.0498 -1.4275 Cl 0 0 0 0 0 0 + -4.7730 -1.3968 1.7256 C 0 0 0 0 0 0 + -3.9207 -0.7493 0.6374 C 0 0 0 0 0 0 + 0.9304 -0.0479 -1.5056 N 0 0 0 0 0 0 + 1.4409 -0.0078 -0.3702 N 0 0 0 0 0 0 + 2.5420 -0.7998 -0.2205 N 0 0 0 0 0 0 + 2.9971 -1.7820 -1.2111 C 0 0 0 0 0 0 + 4.8926 0.9325 2.0990 O 0 0 0 0 0 0 + 5.7428 1.9972 2.0983 C 0 0 0 0 0 0 + 4.2227 -1.3249 -1.9683 C 0 0 0 0 0 0 + 5.4894 -1.8464 -1.6652 C 0 0 0 0 0 0 + 6.6256 -1.3830 -2.3341 C 0 0 0 0 0 0 + 6.5013 -0.4066 -3.3182 C 0 0 0 0 0 0 + 5.2499 0.1181 -3.6354 C 0 0 0 0 0 0 + 4.1160 -0.3403 -2.9612 C 0 0 0 0 0 0 + 3.3425 -0.5506 0.9751 C 0 0 0 0 0 0 + 4.2552 0.6715 0.8370 C 0 0 0 0 0 0 + 6.0171 2.6840 1.1194 O 0 0 0 0 0 0 + 6.3271 2.2019 3.4628 C 0 0 0 0 0 0 + 7.9025 0.1645 -4.1377 Cl 0 0 0 0 0 0 + -1.4500 -1.0610 -1.6944 H 0 0 0 0 0 0 + -1.5119 3.8974 -1.4629 H 0 0 0 0 0 0 + -3.6311 2.6607 -1.6063 H 0 0 0 0 0 0 + -7.9458 -2.4310 -1.3746 H 0 0 0 0 0 0 + -8.0122 -1.9735 -3.0673 H 0 0 0 0 0 0 + -3.2146 0.5982 -4.3102 H 0 0 0 0 0 0 + -4.7843 0.3958 -4.9772 H 0 0 0 0 0 0 + -4.2422 -1.3676 2.6818 H 0 0 0 0 0 0 + -4.9906 -2.4438 1.4914 H 0 0 0 0 0 0 + -5.7247 -0.8695 1.8508 H 0 0 0 0 0 0 + -3.6975 0.2786 0.9505 H 0 0 0 0 0 0 + -2.9736 -1.2980 0.5718 H 0 0 0 0 0 0 + 2.1943 -2.0278 -1.9176 H 0 0 0 0 0 0 + 3.2011 -2.7167 -0.6725 H 0 0 0 0 0 0 + 5.6038 -2.6042 -0.8919 H 0 0 0 0 0 0 + 7.6023 -1.7878 -2.0755 H 0 0 0 0 0 0 + 5.1464 0.8864 -4.3987 H 0 0 0 0 0 0 + 3.1446 0.0865 -3.2080 H 0 0 0 0 0 0 + 3.9264 -1.4475 1.2148 H 0 0 0 0 0 0 + 2.6548 -0.4045 1.8181 H 0 0 0 0 0 0 + 5.0197 0.4940 0.0750 H 0 0 0 0 0 0 + 3.6672 1.5493 0.5450 H 0 0 0 0 0 0 + 6.6633 3.2387 3.5549 H 0 0 0 0 0 0 + 7.1721 1.5265 3.6109 H 0 0 0 0 0 0 + 5.5653 2.0332 4.2285 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 +M END +> <Name> +5-10m + +> <Family> +A + +> <PC_uM> +0.940000 + +> <TG_uM> +0.800000 + +> <RL_uM> +1.800000 + +> <set> +0 + +$$$$ +5-10n + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 62 64 0 0 0 0 0 0 0 0999 V2000 + -5.6336 -0.8522 -3.1576 N 0 0 0 0 0 0 + -6.1540 -1.4162 -2.0710 C 0 0 0 0 0 0 + -5.6036 -1.3559 -0.8589 N 0 0 0 0 0 0 + -4.4483 -0.6595 -0.7179 C 0 0 0 0 0 0 + -3.8218 -0.0295 -1.7938 C 0 0 0 0 0 0 + -4.4722 -0.1874 -3.0204 C 0 0 0 0 0 0 + -2.5757 0.7454 -1.6633 C 0 0 0 0 0 0 + -1.3288 0.1036 -1.5601 C 0 0 0 0 0 0 + -0.1266 0.8276 -1.4727 C 0 0 0 0 0 0 + -0.1844 2.2311 -1.5178 C 0 0 0 0 0 0 + -1.4164 2.8858 -1.6044 C 0 0 0 0 0 0 + -2.6004 2.1478 -1.6728 C 0 0 0 0 0 0 + -7.3237 -2.0986 -2.2007 N 0 0 0 0 0 0 + -3.9924 0.3879 -4.1829 N 0 0 0 0 0 0 + 1.2464 3.2054 -1.4984 Cl 0 0 0 0 0 0 + -4.7309 -1.2056 1.7666 C 0 0 0 0 0 0 + -3.8523 -0.6051 0.6745 C 0 0 0 0 0 0 + 1.0787 0.0970 -1.4057 N 0 0 0 0 0 0 + 1.6298 0.2599 -0.3010 N 0 0 0 0 0 0 + 2.7711 -0.4732 -0.1316 N 0 0 0 0 0 0 + 3.1633 -1.5950 -0.9938 C 0 0 0 0 0 0 + 5.1680 1.3266 2.0852 O 0 0 0 0 0 0 + 5.9868 2.4141 2.0502 C 0 0 0 0 0 0 + 4.5056 -1.3945 -1.6707 C 0 0 0 0 0 0 + 5.6211 -2.2243 -1.4217 C 0 0 0 0 0 0 + 6.8246 -1.9804 -2.1056 C 0 0 0 0 0 0 + 6.9309 -0.9338 -3.0213 C 0 0 0 0 0 0 + 5.8351 -0.1147 -3.2687 C 0 0 0 0 0 0 + 4.6326 -0.3442 -2.6009 C 0 0 0 0 0 0 + 3.5666 -0.1533 1.0526 C 0 0 0 0 0 0 + 4.5092 1.0314 0.8410 C 0 0 0 0 0 0 + 6.1894 3.1186 1.0683 O 0 0 0 0 0 0 + 6.6177 2.6236 3.3922 C 0 0 0 0 0 0 + 5.5616 -3.3819 -0.4619 C 0 0 0 0 0 0 + -1.2806 -0.9855 -1.5578 H 0 0 0 0 0 0 + -1.4656 3.9723 -1.6361 H 0 0 0 0 0 0 + -3.5485 2.6800 -1.7557 H 0 0 0 0 0 0 + -7.7387 -2.5316 -1.3895 H 0 0 0 0 0 0 + -7.7709 -2.1642 -3.1034 H 0 0 0 0 0 0 + -2.9876 0.4436 -4.3150 H 0 0 0 0 0 0 + -4.5302 0.1943 -5.0224 H 0 0 0 0 0 0 + -4.2300 -1.1301 2.7371 H 0 0 0 0 0 0 + -4.9343 -2.2644 1.5763 H 0 0 0 0 0 0 + -5.6897 -0.6794 1.8387 H 0 0 0 0 0 0 + -3.6524 0.4394 0.9397 H 0 0 0 0 0 0 + -2.8984 -1.1440 0.6656 H 0 0 0 0 0 0 + 2.4133 -1.7827 -1.7699 H 0 0 0 0 0 0 + 3.1519 -2.4870 -0.3592 H 0 0 0 0 0 0 + 7.6953 -2.6136 -1.9327 H 0 0 0 0 0 0 + 7.8703 -0.7601 -3.5436 H 0 0 0 0 0 0 + 5.9129 0.7025 -3.9828 H 0 0 0 0 0 0 + 3.7809 0.3053 -2.8049 H 0 0 0 0 0 0 + 4.1290 -1.0390 1.3674 H 0 0 0 0 0 0 + 2.8772 0.0643 1.8786 H 0 0 0 0 0 0 + 5.2668 0.7894 0.0887 H 0 0 0 0 0 0 + 3.9430 1.9095 0.5081 H 0 0 0 0 0 0 + 7.2074 3.5447 3.3752 H 0 0 0 0 0 0 + 7.2785 1.7844 3.6224 H 0 0 0 0 0 0 + 5.8424 2.7231 4.1566 H 0 0 0 0 0 0 + 4.8587 -4.1374 -0.8276 H 0 0 0 0 0 0 + 5.2545 -3.0405 0.5312 H 0 0 0 0 0 0 + 6.5390 -3.8642 -0.3471 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 34 1 0 0 0 + 26 27 2 0 0 0 + 26 49 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 + 34 60 1 0 0 0 + 34 61 1 0 0 0 + 34 62 1 0 0 0 +M END +> <Name> +5-10n + +> <Family> +A + +> <PC_uM> +11.080000 + +> <TG_uM> +0.830000 + +> <RL_uM> +11.230000 + +> <set> +0 + +$$$$ +5-10o + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 62 64 0 0 0 0 0 0 0 0999 V2000 + -5.5028 -0.6479 -3.1645 N 0 0 0 0 0 0 + -6.0020 -1.2674 -2.0980 C 0 0 0 0 0 0 + -5.4261 -1.2773 -0.8972 N 0 0 0 0 0 0 + -4.2678 -0.5892 -0.7433 C 0 0 0 0 0 0 + -3.6672 0.1057 -1.7932 C 0 0 0 0 0 0 + -4.3410 0.0135 -3.0138 C 0 0 0 0 0 0 + -2.4366 0.8983 -1.6348 C 0 0 0 0 0 0 + -1.1713 0.2878 -1.5775 C 0 0 0 0 0 0 + 0.0079 1.0437 -1.4519 C 0 0 0 0 0 0 + -0.0945 2.4456 -1.4257 C 0 0 0 0 0 0 + -1.3449 3.0662 -1.4598 C 0 0 0 0 0 0 + -2.5053 2.2966 -1.5554 C 0 0 0 0 0 0 + -7.1828 -1.9295 -2.2385 N 0 0 0 0 0 0 + -3.8915 0.6583 -4.1526 N 0 0 0 0 0 0 + 1.3025 3.4664 -1.3795 Cl 0 0 0 0 0 0 + -4.4797 -1.3190 1.7002 C 0 0 0 0 0 0 + -3.6436 -0.6137 0.6375 C 0 0 0 0 0 0 + 1.2345 0.3463 -1.4019 N 0 0 0 0 0 0 + 1.7863 0.5241 -0.2987 N 0 0 0 0 0 0 + 2.9490 -0.1782 -0.1390 N 0 0 0 0 0 0 + 3.1894 -1.4707 -0.7892 C 0 0 0 0 0 0 + 5.0819 1.9132 2.0920 O 0 0 0 0 0 0 + 5.5436 3.1930 2.1610 C 0 0 0 0 0 0 + 4.5282 -1.5434 -1.4883 C 0 0 0 0 0 0 + 5.4265 -2.5823 -1.1939 C 0 0 0 0 0 0 + 6.6482 -2.6927 -1.8708 C 0 0 0 0 0 0 + 6.9817 -1.7363 -2.8366 C 0 0 0 0 0 0 + 6.0969 -0.7000 -3.1376 C 0 0 0 0 0 0 + 4.8749 -0.6067 -2.4720 C 0 0 0 0 0 0 + 3.7612 0.1996 1.0172 C 0 0 0 0 0 0 + 4.3697 1.5950 0.8831 C 0 0 0 0 0 0 + 5.4018 4.0438 1.2917 O 0 0 0 0 0 0 + 6.2357 3.4243 3.4704 C 0 0 0 0 0 0 + 7.6084 -3.7958 -1.5321 C 0 0 0 0 0 0 + -1.0914 -0.7974 -1.6346 H 0 0 0 0 0 0 + -1.4276 4.1501 -1.4239 H 0 0 0 0 0 0 + -3.4709 2.8018 -1.5880 H 0 0 0 0 0 0 + -7.5878 -2.3982 -1.4423 H 0 0 0 0 0 0 + -7.6514 -1.9335 -3.1325 H 0 0 0 0 0 0 + -2.8912 0.7182 -4.3060 H 0 0 0 0 0 0 + -4.4511 0.5155 -4.9872 H 0 0 0 0 0 0 + -3.9685 -1.2858 2.6673 H 0 0 0 0 0 0 + -4.6428 -2.3717 1.4447 H 0 0 0 0 0 0 + -5.4585 -0.8426 1.8188 H 0 0 0 0 0 0 + -3.4687 0.4161 0.9705 H 0 0 0 0 0 0 + -2.6741 -1.1204 0.5745 H 0 0 0 0 0 0 + 2.4076 -1.7023 -1.5198 H 0 0 0 0 0 0 + 3.1146 -2.2325 -0.0038 H 0 0 0 0 0 0 + 5.1691 -3.3189 -0.4327 H 0 0 0 0 0 0 + 7.9314 -1.7960 -3.3671 H 0 0 0 0 0 0 + 6.3591 0.0343 -3.8971 H 0 0 0 0 0 0 + 4.1901 0.2036 -2.7228 H 0 0 0 0 0 0 + 4.5630 -0.5323 1.1657 H 0 0 0 0 0 0 + 3.1270 0.1374 1.9098 H 0 0 0 0 0 0 + 5.0669 1.6223 0.0377 H 0 0 0 0 0 0 + 3.5807 2.3374 0.7164 H 0 0 0 0 0 0 + 6.7015 4.4140 3.4617 H 0 0 0 0 0 0 + 7.0207 2.6774 3.6184 H 0 0 0 0 0 0 + 5.5047 3.3821 4.2817 H 0 0 0 0 0 0 + 8.1761 -4.1011 -2.4171 H 0 0 0 0 0 0 + 7.0764 -4.6808 -1.1675 H 0 0 0 0 0 0 + 8.3073 -3.4610 -0.7600 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 34 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 + 34 60 1 0 0 0 + 34 61 1 0 0 0 + 34 62 1 0 0 0 +M END +> <Name> +5-10o + +> <Family> +A + +> <PC_uM> +5.290000 + +> <TG_uM> +5.390000 + +> <RL_uM> +5.800000 + +> <set> +0 + +$$$$ +5-10p + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 62 64 0 0 0 0 0 0 0 0999 V2000 + -6.0799 -0.7998 -3.2383 N 0 0 0 0 0 0 + -6.6292 -1.3462 -2.1546 C 0 0 0 0 0 0 + -6.0725 -1.3362 -0.9445 N 0 0 0 0 0 0 + -4.8845 -0.6985 -0.7955 C 0 0 0 0 0 0 + -4.2292 -0.0858 -1.8667 C 0 0 0 0 0 0 + -4.8843 -0.1992 -3.0948 C 0 0 0 0 0 0 + -2.9629 0.6531 -1.7219 C 0 0 0 0 0 0 + -1.7334 -0.0164 -1.5982 C 0 0 0 0 0 0 + -0.5185 0.6824 -1.4782 C 0 0 0 0 0 0 + -0.5462 2.0872 -1.5227 C 0 0 0 0 0 0 + -1.7601 2.7694 -1.6344 C 0 0 0 0 0 0 + -2.9578 2.0568 -1.7279 C 0 0 0 0 0 0 + -7.8472 -1.9399 -2.2878 N 0 0 0 0 0 0 + -4.3787 0.3723 -4.2500 N 0 0 0 0 0 0 + 0.9020 3.0322 -1.4599 Cl 0 0 0 0 0 0 + -5.1882 -1.2651 1.6856 C 0 0 0 0 0 0 + -4.2982 -0.6651 0.6016 C 0 0 0 0 0 0 + 0.6701 -0.0748 -1.3680 N 0 0 0 0 0 0 + 1.1994 0.1060 -0.2544 N 0 0 0 0 0 0 + 2.3181 -0.6472 -0.0344 N 0 0 0 0 0 0 + 2.7073 -1.8000 -0.8499 C 0 0 0 0 0 0 + 4.6825 1.1625 2.2016 O 0 0 0 0 0 0 + 5.4807 2.2656 2.1834 C 0 0 0 0 0 0 + 4.0567 -1.6474 -1.5090 C 0 0 0 0 0 0 + 5.1388 -2.4439 -1.1059 C 0 0 0 0 0 0 + 6.3816 -2.3255 -1.7311 C 0 0 0 0 0 0 + 6.5693 -1.4037 -2.7662 C 0 0 0 0 0 0 + 5.4913 -0.6105 -3.1746 C 0 0 0 0 0 0 + 4.2470 -0.7259 -2.5484 C 0 0 0 0 0 0 + 3.0883 -0.3137 1.1610 C 0 0 0 0 0 0 + 4.1021 0.8086 0.9340 C 0 0 0 0 0 0 + 5.7267 2.9501 1.1963 O 0 0 0 0 0 0 + 6.0212 2.5271 3.5562 C 0 0 0 0 0 0 + 7.8827 -1.3217 -3.4861 C 0 0 0 0 0 0 + -1.7110 -1.1051 -1.6005 H 0 0 0 0 0 0 + -1.7856 3.8574 -1.6572 H 0 0 0 0 0 0 + -3.8938 2.6068 -1.8215 H 0 0 0 0 0 0 + -8.3080 -2.3227 -1.4756 H 0 0 0 0 0 0 + -8.3275 -1.8973 -3.1745 H 0 0 0 0 0 0 + -3.3730 0.4021 -4.3799 H 0 0 0 0 0 0 + -4.9213 0.2285 -5.0947 H 0 0 0 0 0 0 + -4.6989 -1.1845 2.6625 H 0 0 0 0 0 0 + -5.3868 -2.3254 1.4951 H 0 0 0 0 0 0 + -6.1487 -0.7427 1.7480 H 0 0 0 0 0 0 + -4.0895 0.3763 0.8747 H 0 0 0 0 0 0 + -3.3494 -1.2132 0.6000 H 0 0 0 0 0 0 + 1.9613 -2.0126 -1.6226 H 0 0 0 0 0 0 + 2.6995 -2.6747 -0.1880 H 0 0 0 0 0 0 + 5.0194 -3.1728 -0.3047 H 0 0 0 0 0 0 + 7.2009 -2.9666 -1.4099 H 0 0 0 0 0 0 + 5.6103 0.0998 -3.9903 H 0 0 0 0 0 0 + 3.4217 -0.0997 -2.8815 H 0 0 0 0 0 0 + 3.5875 -1.2129 1.5403 H 0 0 0 0 0 0 + 2.3847 -0.0122 1.9465 H 0 0 0 0 0 0 + 4.9025 0.4810 0.2638 H 0 0 0 0 0 0 + 3.6035 1.6818 0.4977 H 0 0 0 0 0 0 + 6.6467 3.4252 3.5377 H 0 0 0 0 0 0 + 6.6315 1.6798 3.8793 H 0 0 0 0 0 0 + 5.1947 2.6935 4.2513 H 0 0 0 0 0 0 + 8.0876 -0.2954 -3.8115 H 0 0 0 0 0 0 + 7.8649 -1.9745 -4.3649 H 0 0 0 0 0 0 + 8.7088 -1.6286 -2.8373 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 + 34 60 1 0 0 0 + 34 61 1 0 0 0 + 34 62 1 0 0 0 +M END +> <Name> +5-10p + +> <Family> +A + +> <PC_uM> +1.700000 + +> <TG_uM> +0.630000 + +> <RL_uM> +3.850000 + +> <set> +0 + +$$$$ +5-10q + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 62 64 0 0 0 0 0 0 0 0999 V2000 + -6.0986 -0.8015 -3.2331 N 0 0 0 0 0 0 + -6.6314 -1.3822 -2.1585 C 0 0 0 0 0 0 + -6.0799 -1.3629 -0.9467 N 0 0 0 0 0 0 + -4.9125 -0.6908 -0.7879 C 0 0 0 0 0 0 + -4.2777 -0.0360 -1.8447 C 0 0 0 0 0 0 + -4.9272 -0.1590 -3.0751 C 0 0 0 0 0 0 + -3.0272 0.7268 -1.6866 C 0 0 0 0 0 0 + -1.7867 0.0727 -1.5795 C 0 0 0 0 0 0 + -0.5793 0.7857 -1.4577 C 0 0 0 0 0 0 + -0.6261 2.1900 -1.4775 C 0 0 0 0 0 0 + -1.8507 2.8566 -1.5675 C 0 0 0 0 0 0 + -3.0398 2.1296 -1.6678 C 0 0 0 0 0 0 + -7.8144 -2.0380 -2.3056 N 0 0 0 0 0 0 + -4.4298 0.4309 -4.2255 N 0 0 0 0 0 0 + 0.8107 3.1548 -1.4232 Cl 0 0 0 0 0 0 + -5.1847 -1.3520 1.6679 C 0 0 0 0 0 0 + -4.3138 -0.6909 0.6043 C 0 0 0 0 0 0 + 0.6166 0.0380 -1.3781 N 0 0 0 0 0 0 + 1.1650 0.2020 -0.2723 N 0 0 0 0 0 0 + 2.2836 -0.5589 -0.0840 N 0 0 0 0 0 0 + 2.6043 -1.7500 -0.8739 C 0 0 0 0 0 0 + 4.6036 1.2764 2.1736 O 0 0 0 0 0 0 + 5.3132 2.4366 2.2054 C 0 0 0 0 0 0 + 3.9667 -1.6884 -1.5204 C 0 0 0 0 0 0 + 4.9817 -2.5715 -1.1284 C 0 0 0 0 0 0 + 6.2342 -2.5378 -1.7481 C 0 0 0 0 0 0 + 6.4981 -1.6134 -2.7690 C 0 0 0 0 0 0 + 5.4792 -0.7321 -3.1624 C 0 0 0 0 0 0 + 4.2280 -0.7665 -2.5420 C 0 0 0 0 0 0 + 3.0743 -0.2437 1.1028 C 0 0 0 0 0 0 + 3.9790 0.9730 0.9131 C 0 0 0 0 0 0 + 5.4626 3.2017 1.2565 O 0 0 0 0 0 0 + 5.8887 2.6481 3.5727 C 0 0 0 0 0 0 + 7.8390 -1.5786 -3.4596 C 0 0 0 0 0 0 + 8.2554 -0.3112 -3.7628 F 0 0 0 0 0 0 + 7.8414 -2.2571 -4.6472 F 0 0 0 0 0 0 + 8.8559 -2.1239 -2.7250 F 0 0 0 0 0 0 + -1.7509 -1.0168 -1.5948 H 0 0 0 0 0 0 + -1.8891 3.9438 -1.5762 H 0 0 0 0 0 0 + -3.9817 2.6703 -1.7510 H 0 0 0 0 0 0 + -8.2356 -2.4930 -1.5087 H 0 0 0 0 0 0 + -8.2599 -2.0737 -3.2097 H 0 0 0 0 0 0 + -3.4240 0.4494 -4.3553 H 0 0 0 0 0 0 + -4.9733 0.2714 -5.0679 H 0 0 0 0 0 0 + -4.6800 -1.3251 2.6390 H 0 0 0 0 0 0 + -5.3845 -2.4009 1.4238 H 0 0 0 0 0 0 + -6.1462 -0.8369 1.7680 H 0 0 0 0 0 0 + -4.1257 0.3437 0.9118 H 0 0 0 0 0 0 + -3.3540 -1.2187 0.5742 H 0 0 0 0 0 0 + 1.8586 -1.9268 -1.6564 H 0 0 0 0 0 0 + 2.5368 -2.6072 -0.1940 H 0 0 0 0 0 0 + 4.8026 -3.3002 -0.3387 H 0 0 0 0 0 0 + 7.0026 -3.2427 -1.4278 H 0 0 0 0 0 0 + 5.6582 -0.0086 -3.9594 H 0 0 0 0 0 0 + 3.4545 -0.0698 -2.8629 H 0 0 0 0 0 0 + 3.6658 -1.1182 1.4002 H 0 0 0 0 0 0 + 2.3805 -0.0619 1.9335 H 0 0 0 0 0 0 + 4.7552 0.7629 0.1695 H 0 0 0 0 0 0 + 3.3857 1.8309 0.5768 H 0 0 0 0 0 0 + 6.4426 3.5913 3.5949 H 0 0 0 0 0 0 + 6.5744 1.8320 3.8134 H 0 0 0 0 0 0 + 5.0824 2.7019 4.3092 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 39 1 0 0 0 + 12 40 1 0 0 0 + 13 41 1 0 0 0 + 13 42 1 0 0 0 + 14 43 1 0 0 0 + 14 44 1 0 0 0 + 16 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 17 48 1 0 0 0 + 17 49 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 50 1 0 0 0 + 21 51 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 52 1 0 0 0 + 26 27 2 0 0 0 + 26 53 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 54 1 0 0 0 + 29 55 1 0 0 0 + 30 31 1 0 0 0 + 30 56 1 0 0 0 + 30 57 1 0 0 0 + 31 58 1 0 0 0 + 31 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 33 62 1 0 0 0 + 34 35 1 0 0 0 + 34 36 1 0 0 0 + 34 37 1 0 0 0 +M END +> <Name> +5-10q + +> <Family> +A + +> <PC_uM> +1.350000 + +> <TG_uM> +2.540000 + +> <RL_uM> +6.620000 + +> <set> +0 + +$$$$ +5-10r + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 61 63 0 0 0 0 0 0 0 0999 V2000 + -5.5083 -0.8215 -3.1311 N 0 0 0 0 0 0 + -6.0369 -1.3646 -2.0352 C 0 0 0 0 0 0 + -5.4658 -1.3306 -0.8308 N 0 0 0 0 0 0 + -4.2848 -0.6736 -0.7074 C 0 0 0 0 0 0 + -3.6545 -0.0612 -1.7916 C 0 0 0 0 0 0 + -4.3234 -0.1991 -3.0088 C 0 0 0 0 0 0 + -2.3991 0.6974 -1.6750 C 0 0 0 0 0 0 + -1.1557 0.0473 -1.5931 C 0 0 0 0 0 0 + 0.0480 0.7666 -1.5136 C 0 0 0 0 0 0 + -0.0039 2.1707 -1.5491 C 0 0 0 0 0 0 + -1.2310 2.8331 -1.6171 C 0 0 0 0 0 0 + -2.4173 2.1007 -1.6739 C 0 0 0 0 0 0 + -7.2391 -1.9871 -2.1547 N 0 0 0 0 0 0 + -3.8413 0.3660 -4.1764 N 0 0 0 0 0 0 + 1.4307 3.1384 -1.5300 Cl 0 0 0 0 0 0 + -4.5173 -1.2479 1.7804 C 0 0 0 0 0 0 + -3.6657 -0.6328 0.6758 C 0 0 0 0 0 0 + 1.2542 0.0370 -1.4482 N 0 0 0 0 0 0 + 1.7775 0.1822 -0.3272 N 0 0 0 0 0 0 + 2.9447 -0.5073 -0.1637 N 0 0 0 0 0 0 + 3.2571 -1.7349 -0.9018 C 0 0 0 0 0 0 + 4.9653 1.5654 2.1885 O 0 0 0 0 0 0 + 5.4856 2.8221 2.2694 C 0 0 0 0 0 0 + 4.5865 -1.6730 -1.6209 C 0 0 0 0 0 0 + 5.5679 -2.6516 -1.3904 C 0 0 0 0 0 0 + 6.7781 -2.6163 -2.1009 C 0 0 0 0 0 0 + 7.0193 -1.6042 -3.0373 C 0 0 0 0 0 0 + 6.0458 -0.6306 -3.2668 C 0 0 0 0 0 0 + 4.8384 -0.6666 -2.5665 C 0 0 0 0 0 0 + 3.7278 -0.1520 1.0189 C 0 0 0 0 0 0 + 4.2564 1.2834 0.9687 C 0 0 0 0 0 0 + 5.4055 3.6779 1.3949 O 0 0 0 0 0 0 + 6.1507 3.0266 3.5964 C 0 0 0 0 0 0 + 7.7939 -3.6522 -1.8682 N 0 3 0 0 0 0 + 8.8537 -3.6017 -2.5194 O 0 0 0 0 0 0 + 7.5489 -4.5404 -1.0285 O 0 5 0 0 0 0 + -1.1119 -1.0413 -1.5942 H 0 0 0 0 0 0 + -1.2725 3.9201 -1.6351 H 0 0 0 0 0 0 + -3.3641 2.6365 -1.7417 H 0 0 0 0 0 0 + -7.6837 -2.3867 -1.3416 H 0 0 0 0 0 0 + -7.7021 -2.0036 -3.0523 H 0 0 0 0 0 0 + -2.8383 0.3889 -4.3250 H 0 0 0 0 0 0 + -4.4022 0.2079 -5.0070 H 0 0 0 0 0 0 + -4.0044 -1.1639 2.7451 H 0 0 0 0 0 0 + -4.7071 -2.3100 1.5917 H 0 0 0 0 0 0 + -5.4828 -0.7375 1.8667 H 0 0 0 0 0 0 + -3.4669 0.4103 0.9468 H 0 0 0 0 0 0 + -2.7084 -1.1659 0.6474 H 0 0 0 0 0 0 + 2.4818 -1.9634 -1.6425 H 0 0 0 0 0 0 + 3.2395 -2.5562 -0.1756 H 0 0 0 0 0 0 + 5.3751 -3.4419 -0.6676 H 0 0 0 0 0 0 + 7.9493 -1.5600 -3.5973 H 0 0 0 0 0 0 + 6.2239 0.1555 -3.9996 H 0 0 0 0 0 0 + 4.0852 0.0955 -2.7666 H 0 0 0 0 0 0 + 4.5672 -0.8471 1.1315 H 0 0 0 0 0 0 + 3.0931 -0.2974 1.9009 H 0 0 0 0 0 0 + 4.9306 1.4072 0.1121 H 0 0 0 0 0 0 + 3.4242 1.9897 0.8696 H 0 0 0 0 0 0 + 6.6916 3.9777 3.5900 H 0 0 0 0 0 0 + 6.8716 2.2257 3.7792 H 0 0 0 0 0 0 + 5.3948 3.0502 4.3846 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 37 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 38 1 0 0 0 + 12 39 1 0 0 0 + 13 40 1 0 0 0 + 13 41 1 0 0 0 + 14 42 1 0 0 0 + 14 43 1 0 0 0 + 16 17 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 17 47 1 0 0 0 + 17 48 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 49 1 0 0 0 + 21 50 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 51 1 0 0 0 + 26 27 2 0 0 0 + 26 34 1 0 0 0 + 27 28 1 0 0 0 + 27 52 1 0 0 0 + 28 29 2 0 0 0 + 28 53 1 0 0 0 + 29 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 34 35 2 0 0 0 + 34 36 1 0 0 0 +M CHG 2 34 1 36 -1 +M END +> <Name> +5-10r + +> <Family> +A + +> <PC_uM> +1.300000 + +> <TG_uM> +0.830000 + +> <RL_uM> +1.610000 + +> <set> +0 + +$$$$ +5-10t + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 65 68 0 0 0 0 0 0 0 0999 V2000 + -5.6774 -0.9536 -3.0926 N 0 0 0 0 0 0 + -6.2703 -1.1761 -1.9213 C 0 0 0 0 0 0 + -5.7722 -0.8009 -0.7434 N 0 0 0 0 0 0 + -4.5850 -0.1465 -0.7347 C 0 0 0 0 0 0 + -3.8817 0.1314 -1.9066 C 0 0 0 0 0 0 + -4.4909 -0.3213 -3.0786 C 0 0 0 0 0 0 + -2.5916 0.8392 -1.9191 C 0 0 0 0 0 0 + -1.3890 0.1431 -1.7086 C 0 0 0 0 0 0 + -0.1440 0.7929 -1.7457 C 0 0 0 0 0 0 + -0.1131 2.1690 -2.0242 C 0 0 0 0 0 0 + -1.3006 2.8790 -2.2237 C 0 0 0 0 0 0 + -2.5302 2.2175 -2.1679 C 0 0 0 0 0 0 + -7.4623 -1.8310 -1.9238 N 0 0 0 0 0 0 + -3.9421 -0.0883 -4.3271 N 0 0 0 0 0 0 + 1.3798 3.0346 -2.1520 Cl 0 0 0 0 0 0 + -4.9649 -0.0404 1.7941 C 0 0 0 0 0 0 + -4.0408 0.2642 0.6197 C 0 0 0 0 0 0 + 1.0178 0.0182 -1.5478 N 0 0 0 0 0 0 + 1.4879 0.2399 -0.4160 N 0 0 0 0 0 0 + 2.5702 -0.5285 -0.0922 N 0 0 0 0 0 0 + 3.0385 -1.6756 -0.8825 C 0 0 0 0 0 0 + 4.7727 1.2065 2.3650 O 0 0 0 0 0 0 + 5.6677 2.2312 2.4157 C 0 0 0 0 0 0 + 4.4444 -1.4959 -1.4251 C 0 0 0 0 0 0 + 5.5914 -2.1358 -0.8657 C 0 0 0 0 0 0 + 6.8619 -1.8797 -1.4491 C 0 0 0 0 0 0 + 6.9705 -1.0207 -2.5515 C 0 0 0 0 0 0 + 5.8477 -0.4018 -3.0899 C 0 0 0 0 0 0 + 4.5975 -0.6348 -2.5303 C 0 0 0 0 0 0 + 3.2198 -0.2006 1.1741 C 0 0 0 0 0 0 + 4.2134 0.9555 1.0630 C 0 0 0 0 0 0 + 6.0072 2.9229 1.4631 O 0 0 0 0 0 0 + 6.1788 2.3991 3.8136 C 0 0 0 0 0 0 + 5.5589 -3.0156 0.2446 C 0 0 0 0 0 0 + 6.7178 -3.6063 0.7564 C 0 0 0 0 0 0 + 7.9466 -3.3395 0.1724 C 0 0 0 0 0 0 + 8.0169 -2.4834 -0.9238 C 0 0 0 0 0 0 + -1.4124 -0.9294 -1.5155 H 0 0 0 0 0 0 + -1.2788 3.9456 -2.4360 H 0 0 0 0 0 0 + -3.4432 2.7876 -2.3375 H 0 0 0 0 0 0 + -7.9387 -2.0025 -1.0512 H 0 0 0 0 0 0 + -7.8625 -2.1372 -2.7978 H 0 0 0 0 0 0 + -2.9326 -0.0977 -4.4248 H 0 0 0 0 0 0 + -4.4613 -0.4665 -5.1125 H 0 0 0 0 0 0 + -4.5017 0.2830 2.7314 H 0 0 0 0 0 0 + -5.1669 -1.1141 1.8733 H 0 0 0 0 0 0 + -5.9224 0.4815 1.6909 H 0 0 0 0 0 0 + -3.8428 1.3423 0.6127 H 0 0 0 0 0 0 + -3.0897 -0.2544 0.7878 H 0 0 0 0 0 0 + 2.3665 -1.8730 -1.7261 H 0 0 0 0 0 0 + 2.9420 -2.5619 -0.2500 H 0 0 0 0 0 0 + 7.9420 -0.8212 -3.0038 H 0 0 0 0 0 0 + 5.9496 0.2663 -3.9441 H 0 0 0 0 0 0 + 3.7269 -0.1363 -2.9585 H 0 0 0 0 0 0 + 3.7079 -1.0938 1.5780 H 0 0 0 0 0 0 + 2.4387 0.0562 1.9013 H 0 0 0 0 0 0 + 5.0216 0.7061 0.3677 H 0 0 0 0 0 0 + 3.7030 1.8582 0.7059 H 0 0 0 0 0 0 + 6.9163 3.2066 3.8354 H 0 0 0 0 0 0 + 6.6646 1.4772 4.1427 H 0 0 0 0 0 0 + 5.3532 2.6602 4.4809 H 0 0 0 0 0 0 + 4.6257 -3.2614 0.7463 H 0 0 0 0 0 0 + 6.6536 -4.2772 1.6116 H 0 0 0 0 0 0 + 8.8512 -3.7987 0.5664 H 0 0 0 0 0 0 + 8.9928 -2.2894 -1.3689 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 39 1 0 0 0 + 12 40 1 0 0 0 + 13 41 1 0 0 0 + 13 42 1 0 0 0 + 14 43 1 0 0 0 + 14 44 1 0 0 0 + 16 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 17 48 1 0 0 0 + 17 49 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 50 1 0 0 0 + 21 51 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 34 1 0 0 0 + 26 27 2 0 0 0 + 26 37 1 0 0 0 + 27 28 1 0 0 0 + 27 52 1 0 0 0 + 28 29 2 0 0 0 + 28 53 1 0 0 0 + 29 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 34 35 2 0 0 0 + 34 62 1 0 0 0 + 35 36 1 0 0 0 + 35 63 1 0 0 0 + 36 37 2 0 0 0 + 36 64 1 0 0 0 + 37 65 1 0 0 0 +M END +> <Name> +5-10t + +> <Family> +A + +> <PC_uM> +0.053000 + +> <TG_uM> +0.200000 + +> <RL_uM> +0.280000 + +> <set> +0 + +$$$$ +5-10u + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 65 68 0 0 0 0 0 0 0 0999 V2000 + -5.1235 -0.4079 -4.5607 N 0 0 0 0 0 0 + -5.9059 -1.2653 -3.9066 C 0 0 0 0 0 0 + -5.9016 -1.4291 -2.5849 N 0 0 0 0 0 0 + -5.0514 -0.6668 -1.8545 C 0 0 0 0 0 0 + -4.1912 0.2617 -2.4427 C 0 0 0 0 0 0 + -4.2684 0.3342 -3.8343 C 0 0 0 0 0 0 + -3.2714 1.1002 -1.6596 C 0 0 0 0 0 0 + -2.0257 0.5974 -1.2375 C 0 0 0 0 0 0 + -1.1274 1.3707 -0.4753 C 0 0 0 0 0 0 + -1.5135 2.6835 -0.1513 C 0 0 0 0 0 0 + -2.7439 3.2015 -0.5663 C 0 0 0 0 0 0 + -3.6172 2.4129 -1.3149 C 0 0 0 0 0 0 + -6.7767 -2.0188 -4.6312 N 0 0 0 0 0 0 + -3.5147 1.2386 -4.5609 N 0 0 0 0 0 0 + -0.4782 3.7139 0.7816 Cl 0 0 0 0 0 0 + -6.0616 -1.9167 0.1372 C 0 0 0 0 0 0 + -5.0885 -0.8492 -0.3497 C 0 0 0 0 0 0 + 0.1202 0.8915 -0.0045 N 0 0 0 0 0 0 + 0.4008 -0.2598 -0.3810 N 0 0 0 0 0 0 + 1.5749 -0.7336 0.1358 N 0 0 0 0 0 0 + 1.9692 -2.0864 -0.2571 C 0 0 0 0 0 0 + 3.9324 1.9882 1.1799 O 0 0 0 0 0 0 + 4.9981 1.5769 1.9199 C 0 0 0 0 0 0 + 4.4229 -2.5454 -0.6608 C 0 0 0 0 0 0 + 5.5652 -2.5586 -1.4782 C 0 0 0 0 0 0 + 5.4605 -2.1331 -2.8219 C 0 0 0 0 0 0 + 4.2178 -1.7025 -3.3105 C 0 0 0 0 0 0 + 3.0906 -1.6930 -2.4861 C 0 0 0 0 0 0 + 3.1811 -2.1139 -1.1544 C 0 0 0 0 0 0 + 2.4387 0.0523 1.0205 C 0 0 0 0 0 0 + 3.3689 1.0151 0.2767 C 0 0 0 0 0 0 + 5.4911 0.4546 1.8905 O 0 0 0 0 0 0 + 5.4698 2.6869 2.8069 C 0 0 0 0 0 0 + 6.8099 -2.9842 -0.9869 C 0 0 0 0 0 0 + 7.9362 -2.9917 -1.8110 C 0 0 0 0 0 0 + 7.8320 -2.5765 -3.1356 C 0 0 0 0 0 0 + 6.6021 -2.1493 -3.6388 C 0 0 0 0 0 0 + -1.7600 -0.4242 -1.5070 H 0 0 0 0 0 0 + -3.0311 4.2191 -0.3100 H 0 0 0 0 0 0 + -4.5728 2.8319 -1.6289 H 0 0 0 0 0 0 + -7.3996 -2.6520 -4.1531 H 0 0 0 0 0 0 + -6.8268 -1.9024 -5.6321 H 0 0 0 0 0 0 + -2.5805 1.4656 -4.2367 H 0 0 0 0 0 0 + -3.6340 1.2082 -5.5684 H 0 0 0 0 0 0 + -6.0321 -1.9838 1.2293 H 0 0 0 0 0 0 + -5.8071 -2.9016 -0.2697 H 0 0 0 0 0 0 + -7.0902 -1.6832 -0.1568 H 0 0 0 0 0 0 + -5.3639 0.1058 0.1122 H 0 0 0 0 0 0 + -4.0864 -1.1211 0.0015 H 0 0 0 0 0 0 + 1.1298 -2.5696 -0.7731 H 0 0 0 0 0 0 + 2.1409 -2.6627 0.6595 H 0 0 0 0 0 0 + 4.5024 -2.8675 0.3774 H 0 0 0 0 0 0 + 4.1167 -1.3663 -4.3413 H 0 0 0 0 0 0 + 2.1385 -1.3486 -2.8889 H 0 0 0 0 0 0 + 3.0241 -0.6397 1.6375 H 0 0 0 0 0 0 + 1.8136 0.6029 1.7346 H 0 0 0 0 0 0 + 4.1674 0.4885 -0.2568 H 0 0 0 0 0 0 + 2.8111 1.5807 -0.4775 H 0 0 0 0 0 0 + 4.7370 2.8635 3.5979 H 0 0 0 0 0 0 + 5.6236 3.5952 2.2183 H 0 0 0 0 0 0 + 6.4249 2.4075 3.2601 H 0 0 0 0 0 0 + 6.9136 -3.3121 0.0468 H 0 0 0 0 0 0 + 8.8961 -3.3197 -1.4171 H 0 0 0 0 0 0 + 8.7114 -2.5800 -3.7770 H 0 0 0 0 0 0 + 6.5411 -1.8262 -4.6772 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 39 1 0 0 0 + 12 40 1 0 0 0 + 13 41 1 0 0 0 + 13 42 1 0 0 0 + 14 43 1 0 0 0 + 14 44 1 0 0 0 + 16 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 17 48 1 0 0 0 + 17 49 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 29 1 0 0 0 + 21 50 1 0 0 0 + 21 51 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 24 52 1 0 0 0 + 25 26 1 0 0 0 + 25 34 1 0 0 0 + 26 27 2 0 0 0 + 26 37 1 0 0 0 + 27 28 1 0 0 0 + 27 53 1 0 0 0 + 28 29 2 0 0 0 + 28 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 34 35 2 0 0 0 + 34 62 1 0 0 0 + 35 36 1 0 0 0 + 35 63 1 0 0 0 + 36 37 2 0 0 0 + 36 64 1 0 0 0 + 37 65 1 0 0 0 +M END +> <Name> +5-10u + +> <Family> +A + +> <PC_uM> +0.590000 + +> <TG_uM> +1.050000 + +> <RL_uM> +0.620000 + +> <set> +0 + +$$$$ +5-10v + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 58 60 0 0 0 0 0 0 0 0999 V2000 + -5.1006 -0.7844 -3.0193 N 0 0 0 0 0 0 + -5.6184 -1.2904 -1.9023 C 0 0 0 0 0 0 + -5.0257 -1.2393 -0.7106 N 0 0 0 0 0 0 + -3.8235 -0.6193 -0.6224 C 0 0 0 0 0 0 + -3.1919 -0.0564 -1.7326 C 0 0 0 0 0 0 + -3.8970 -0.1908 -2.9328 C 0 0 0 0 0 0 + -1.8926 0.6341 -1.6640 C 0 0 0 0 0 0 + -0.6891 -0.0870 -1.5713 C 0 0 0 0 0 0 + 0.5599 0.5583 -1.5730 C 0 0 0 0 0 0 + 0.5936 1.9579 -1.6987 C 0 0 0 0 0 0 + -0.5924 2.6914 -1.7627 C 0 0 0 0 0 0 + -1.8237 2.0331 -1.7409 C 0 0 0 0 0 0 + -6.8340 -1.8952 -1.9742 N 0 0 0 0 0 0 + -3.4321 0.3453 -4.1206 N 0 0 0 0 0 0 + 2.0842 2.8312 -1.8213 Cl 0 0 0 0 0 0 + -4.0547 -1.1327 1.8746 C 0 0 0 0 0 0 + -3.1935 -0.5583 0.7538 C 0 0 0 0 0 0 + 1.7191 -0.2431 -1.5197 N 0 0 0 0 0 0 + 2.3331 -0.0478 -0.4539 N 0 0 0 0 0 0 + 3.5004 -0.7501 -0.3414 N 0 0 0 0 0 0 + 3.9715 -1.7276 -1.3275 C 0 0 0 0 0 0 + 5.9796 1.2533 1.6375 O 0 0 0 0 0 0 + 5.4397 1.8668 2.7266 C 0 0 0 0 0 0 + 5.0506 -1.1937 -2.2381 C 0 0 0 0 0 0 + 6.3733 -1.6321 -2.1177 C 0 0 0 0 0 0 + 7.3287 -1.1216 -2.9832 C 0 0 0 0 0 0 + 7.0601 -0.2127 -3.9503 N 0 0 0 0 0 0 + 5.7761 0.2033 -4.0469 C 0 0 0 0 0 0 + 4.7547 -0.2506 -3.2275 C 0 0 0 0 0 0 + 4.3632 -0.3763 0.7769 C 0 0 0 0 0 0 + 5.0722 0.9616 0.5569 C 0 0 0 0 0 0 + 4.2544 2.1489 2.8687 O 0 0 0 0 0 0 + 6.5063 2.1518 3.7395 C 0 0 0 0 0 0 + -0.7133 -1.1742 -1.5147 H 0 0 0 0 0 0 + -0.5693 3.7751 -1.8516 H 0 0 0 0 0 0 + -2.7359 2.6241 -1.8147 H 0 0 0 0 0 0 + -7.2549 -2.2605 -1.1331 H 0 0 0 0 0 0 + -7.3268 -1.9329 -2.8544 H 0 0 0 0 0 0 + -2.4331 0.3595 -4.2913 H 0 0 0 0 0 0 + -4.0157 0.1804 -4.9351 H 0 0 0 0 0 0 + -3.5360 -1.0394 2.8340 H 0 0 0 0 0 0 + -4.2646 -2.1952 1.7082 H 0 0 0 0 0 0 + -5.0118 -0.6049 1.9534 H 0 0 0 0 0 0 + -2.9717 0.4873 0.9960 H 0 0 0 0 0 0 + -2.2499 -1.1132 0.7320 H 0 0 0 0 0 0 + 3.1381 -2.1051 -1.9314 H 0 0 0 0 0 0 + 4.3388 -2.5967 -0.7666 H 0 0 0 0 0 0 + 6.6640 -2.3600 -1.3651 H 0 0 0 0 0 0 + 8.3664 -1.4436 -2.9135 H 0 0 0 0 0 0 + 5.5746 0.9378 -4.8249 H 0 0 0 0 0 0 + 3.7464 0.1281 -3.3639 H 0 0 0 0 0 0 + 5.0914 -1.1756 0.9591 H 0 0 0 0 0 0 + 3.7416 -0.3289 1.6788 H 0 0 0 0 0 0 + 5.6768 0.9266 -0.3543 H 0 0 0 0 0 0 + 4.3558 1.7806 0.4211 H 0 0 0 0 0 0 + 6.0596 2.6532 4.6034 H 0 0 0 0 0 0 + 7.2617 2.8128 3.3066 H 0 0 0 0 0 0 + 6.9609 1.2165 4.0757 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 39 1 0 0 0 + 14 40 1 0 0 0 + 16 17 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 17 44 1 0 0 0 + 17 45 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 48 1 0 0 0 + 26 27 2 0 0 0 + 26 49 1 0 0 0 + 27 28 1 0 0 0 + 28 29 2 0 0 0 + 28 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 1 0 0 0 + 30 52 1 0 0 0 + 30 53 1 0 0 0 + 31 54 1 0 0 0 + 31 55 1 0 0 0 + 33 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 +M END +> <Name> +5-10v + +> <Family> +A + +> <PC_uM> +3.460000 + +> <TG_uM> +0.640000 + +> <RL_uM> +6.190000 + +> <set> +0 + +$$$$ +5-10s + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 61 63 0 0 0 0 0 0 0 0999 V2000 + -6.1151 -0.7167 -3.2176 N 0 0 0 0 0 0 + -6.6459 -1.3438 -2.1685 C 0 0 0 0 0 0 + -6.1031 -1.3549 -0.9506 N 0 0 0 0 0 0 + -4.9376 -0.6876 -0.7641 C 0 0 0 0 0 0 + -4.2999 -0.0038 -1.8028 C 0 0 0 0 0 0 + -4.9488 -0.0735 -3.0370 C 0 0 0 0 0 0 + -3.0386 0.7295 -1.6261 C 0 0 0 0 0 0 + -1.8116 0.0458 -1.5671 C 0 0 0 0 0 0 + -0.5932 0.7307 -1.4436 C 0 0 0 0 0 0 + -0.6132 2.1373 -1.4181 C 0 0 0 0 0 0 + -1.8250 2.8311 -1.4583 C 0 0 0 0 0 0 + -3.0273 2.1305 -1.5547 C 0 0 0 0 0 0 + -7.8093 -2.0226 -2.3488 N 0 0 0 0 0 0 + -4.4564 0.5706 -4.1600 N 0 0 0 0 0 0 + 0.8456 3.0687 -1.3663 Cl 0 0 0 0 0 0 + -5.2296 -1.4046 1.6739 C 0 0 0 0 0 0 + -4.3475 -0.7246 0.6332 C 0 0 0 0 0 0 + 0.5896 -0.0374 -1.3933 N 0 0 0 0 0 0 + 1.1347 0.0942 -0.2820 N 0 0 0 0 0 0 + 2.2768 -0.6373 -0.1276 N 0 0 0 0 0 0 + 2.6045 -1.8246 -0.9204 C 0 0 0 0 0 0 + 4.5040 1.3162 2.1133 O 0 0 0 0 0 0 + 4.9608 2.5935 2.2329 C 0 0 0 0 0 0 + 3.9299 -1.7130 -1.6453 C 0 0 0 0 0 0 + 4.9964 -2.5704 -1.3213 C 0 0 0 0 0 0 + 6.2151 -2.4909 -2.0059 C 0 0 0 0 0 0 + 6.3713 -1.5467 -3.0293 C 0 0 0 0 0 0 + 5.3175 -0.6834 -3.3610 C 0 0 0 0 0 0 + 4.1027 -0.7732 -2.6732 C 0 0 0 0 0 0 + 3.0924 -0.3047 1.0348 C 0 0 0 0 0 0 + 3.8494 1.0122 0.8675 C 0 0 0 0 0 0 + 4.8927 3.4553 1.3654 O 0 0 0 0 0 0 + 5.5731 2.7930 3.5869 C 0 0 0 0 0 0 + 7.6419 -1.4709 -3.7607 N 0 3 0 0 0 0 + 8.5712 -2.2243 -3.4150 O 0 0 0 0 0 0 + 7.7363 -0.6557 -4.6995 O 0 5 0 0 0 0 + -1.7940 -1.0411 -1.6294 H 0 0 0 0 0 0 + -1.8424 3.9192 -1.4354 H 0 0 0 0 0 0 + -3.9626 2.6908 -1.6016 H 0 0 0 0 0 0 + -8.2489 -2.4753 -1.5599 H 0 0 0 0 0 0 + -8.2498 -2.0358 -3.2564 H 0 0 0 0 0 0 + -3.4509 0.6086 -4.2939 H 0 0 0 0 0 0 + -5.0045 0.4628 -5.0061 H 0 0 0 0 0 0 + -4.7519 -1.3656 2.6586 H 0 0 0 0 0 0 + -5.3987 -2.4581 1.4243 H 0 0 0 0 0 0 + -6.2065 -0.9131 1.7511 H 0 0 0 0 0 0 + -4.1545 0.3000 0.9685 H 0 0 0 0 0 0 + -3.3861 -1.2524 0.6044 H 0 0 0 0 0 0 + 1.8182 -2.0441 -1.6510 H 0 0 0 0 0 0 + 2.6164 -2.6705 -0.2256 H 0 0 0 0 0 0 + 4.8860 -3.3168 -0.5363 H 0 0 0 0 0 0 + 7.0192 -3.1725 -1.7355 H 0 0 0 0 0 0 + 5.4202 0.0536 -4.1553 H 0 0 0 0 0 0 + 3.2835 -0.1081 -2.9446 H 0 0 0 0 0 0 + 3.7935 -1.1229 1.2416 H 0 0 0 0 0 0 + 2.4313 -0.2500 1.9093 H 0 0 0 0 0 0 + 4.6002 0.9268 0.0763 H 0 0 0 0 0 0 + 3.1509 1.8161 0.6069 H 0 0 0 0 0 0 + 5.8806 3.8363 3.7010 H 0 0 0 0 0 0 + 6.4517 2.1514 3.6860 H 0 0 0 0 0 0 + 4.8424 2.5646 4.3665 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 37 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 38 1 0 0 0 + 12 39 1 0 0 0 + 13 40 1 0 0 0 + 13 41 1 0 0 0 + 14 42 1 0 0 0 + 14 43 1 0 0 0 + 16 17 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 17 47 1 0 0 0 + 17 48 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 49 1 0 0 0 + 21 50 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 51 1 0 0 0 + 26 27 2 0 0 0 + 26 52 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 53 1 0 0 0 + 29 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 33 61 1 0 0 0 + 34 35 2 0 0 0 + 34 36 1 0 0 0 +M CHG 2 34 1 36 -1 +M END +> <Name> +5-10s + +> <Family> +A + +> <PC_uM> +1.210000 + +> <TG_uM> +85.000000 + +> <RL_uM> +3.330000 + +> <set> +0 + +$$$$ +5-12b + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -5.7412 0.4100 -0.1835 N 0 0 0 0 0 0 + -5.9964 -0.8266 -0.6085 C 0 0 0 0 0 0 + -5.1405 -1.5734 -1.3051 N 0 0 0 0 0 0 + -3.9322 -1.0381 -1.6061 C 0 0 0 0 0 0 + -3.5648 0.2464 -1.2023 C 0 0 0 0 0 0 + -4.5329 0.9289 -0.4653 C 0 0 0 0 0 0 + -2.2577 0.8364 -1.5265 C 0 0 0 0 0 0 + -1.1404 0.6013 -0.7069 C 0 0 0 0 0 0 + 0.1217 1.1393 -1.0127 C 0 0 0 0 0 0 + 0.2491 1.9500 -2.1505 C 0 0 0 0 0 0 + -0.8523 2.1974 -2.9727 C 0 0 0 0 0 0 + -2.0960 1.6424 -2.6626 C 0 0 0 0 0 0 + -7.2107 -1.3644 -0.3145 N 0 0 0 0 0 0 + -4.3420 2.2288 -0.0315 N 0 0 0 0 0 0 + 1.7639 2.6679 -2.5766 Cl 0 0 0 0 0 0 + -3.5416 -3.2575 -2.8253 C 0 0 0 0 0 0 + -2.9807 -1.9015 -2.4118 C 0 0 0 0 0 0 + 1.2134 0.8923 -0.1558 N 0 0 0 0 0 0 + 1.6391 -0.2657 -0.3349 N 0 0 0 0 0 0 + 2.7073 -0.5940 0.4546 N 0 0 0 0 0 0 + 3.2613 -1.9367 0.2767 C 0 0 0 0 0 0 + 4.8721 2.3858 1.5371 C 0 0 0 0 0 0 + 5.6387 1.8078 2.5909 O 0 0 0 0 0 0 + 4.4778 -1.9748 -0.6166 C 0 0 0 0 0 0 + 5.7319 -2.3299 -0.0983 C 0 0 0 0 0 0 + 6.8559 -2.3699 -0.9261 C 0 0 0 0 0 0 + 6.7388 -2.0575 -2.2792 C 0 0 0 0 0 0 + 5.4982 -1.7049 -2.8071 C 0 0 0 0 0 0 + 4.3733 -1.6646 -1.9812 C 0 0 0 0 0 0 + 3.3737 0.3587 1.3480 C 0 0 0 0 0 0 + 4.3356 1.2968 0.6178 C 0 0 0 0 0 0 + -1.2437 -0.0153 0.1854 H 0 0 0 0 0 0 + -0.7531 2.8231 -3.8571 H 0 0 0 0 0 0 + -2.9436 1.8476 -3.3162 H 0 0 0 0 0 0 + -7.4295 -2.3000 -0.6230 H 0 0 0 0 0 0 + -7.8826 -0.8257 0.2113 H 0 0 0 0 0 0 + -3.4111 2.5173 0.2493 H 0 0 0 0 0 0 + -5.1047 2.6306 0.5040 H 0 0 0 0 0 0 + -2.7970 -3.8112 -3.4062 H 0 0 0 0 0 0 + -4.4372 -3.1448 -3.4457 H 0 0 0 0 0 0 + -3.8044 -3.8628 -1.9513 H 0 0 0 0 0 0 + -2.0732 -2.0731 -1.8212 H 0 0 0 0 0 0 + -2.6968 -1.3609 -3.3223 H 0 0 0 0 0 0 + 2.4850 -2.5849 -0.1498 H 0 0 0 0 0 0 + 3.4853 -2.3418 1.2706 H 0 0 0 0 0 0 + 5.5221 3.0631 0.9739 H 0 0 0 0 0 0 + 4.0551 2.9677 1.9757 H 0 0 0 0 0 0 + 5.9721 2.5633 3.1216 H 0 0 0 0 0 0 + 5.8435 -2.5759 0.9572 H 0 0 0 0 0 0 + 7.8250 -2.6453 -0.5134 H 0 0 0 0 0 0 + 7.6157 -2.0888 -2.9234 H 0 0 0 0 0 0 + 5.4057 -1.4604 -3.8638 H 0 0 0 0 0 0 + 3.4100 -1.3852 -2.4063 H 0 0 0 0 0 0 + 3.9080 -0.2141 2.1151 H 0 0 0 0 0 0 + 2.6028 0.9293 1.8791 H 0 0 0 0 0 0 + 5.1749 0.7162 0.2202 H 0 0 0 0 0 0 + 3.8360 1.7664 -0.2359 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 22 46 1 0 0 0 + 22 47 1 0 0 0 + 23 48 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 51 1 0 0 0 + 28 29 2 0 0 0 + 28 52 1 0 0 0 + 29 53 1 0 0 0 + 30 31 1 0 0 0 + 30 54 1 0 0 0 + 30 55 1 0 0 0 + 31 56 1 0 0 0 + 31 57 1 0 0 0 +M END +> <Name> +5-12b + +> <Family> +A + +> <PC_uM> +0.680000 + +> <TG_uM> +2.010000 + +> <RL_uM> +7.350000 + +> <set> +1 + +$$$$ +5-12c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -4.4516 0.1603 1.7355 N 0 0 0 0 0 0 + -4.6633 -1.0542 2.2403 C 0 0 0 0 0 0 + -3.8253 -1.6821 3.0644 N 0 0 0 0 0 0 + -2.6846 -1.0408 3.4174 C 0 0 0 0 0 0 + -2.3662 0.2312 2.9391 C 0 0 0 0 0 0 + -3.3082 0.7838 2.0708 C 0 0 0 0 0 0 + -1.1335 0.9366 3.3194 C 0 0 0 0 0 0 + 0.0726 0.6935 2.6401 C 0 0 0 0 0 0 + 1.2646 1.3429 3.0045 C 0 0 0 0 0 0 + 1.2299 2.2744 4.0526 C 0 0 0 0 0 0 + 0.0389 2.5316 4.7346 C 0 0 0 0 0 0 + -1.1335 1.8649 4.3708 C 0 0 0 0 0 0 + -5.8107 -1.6978 1.8950 N 0 0 0 0 0 0 + -3.1634 2.0557 1.5461 N 0 0 0 0 0 0 + 2.6519 3.1322 4.5363 Cl 0 0 0 0 0 0 + -2.2638 -3.1233 4.8493 C 0 0 0 0 0 0 + -1.7542 -1.7695 4.3677 C 0 0 0 0 0 0 + 2.4516 1.0853 2.2898 N 0 0 0 0 0 0 + 2.9081 -0.0302 2.6073 N 0 0 0 0 0 0 + 4.0713 -0.3493 1.9683 N 0 0 0 0 0 0 + 4.6361 -1.6649 2.2507 C 0 0 0 0 0 0 + 5.6567 -1.6356 3.3868 C 0 0 0 0 0 0 + 6.1809 -2.9461 3.6129 O 0 0 0 0 0 0 + 6.1024 0.8433 -2.0352 C 0 0 0 0 0 0 + 6.7917 1.6834 -2.9114 C 0 0 0 0 0 0 + 6.3539 2.9909 -3.1152 C 0 0 0 0 0 0 + 5.2277 3.4606 -2.4417 C 0 0 0 0 0 0 + 4.5366 2.6224 -1.5651 C 0 0 0 0 0 0 + 4.9652 1.3041 -1.3582 C 0 0 0 0 0 0 + 4.7592 0.5460 1.0339 C 0 0 0 0 0 0 + 4.2300 0.4040 -0.3948 C 0 0 0 0 0 0 + 0.0953 -0.0164 1.8140 H 0 0 0 0 0 0 + 0.0122 3.2511 5.5499 H 0 0 0 0 0 0 + -2.0533 2.0798 4.9143 H 0 0 0 0 0 0 + -5.9956 -2.6187 2.2636 H 0 0 0 0 0 0 + -6.4673 -1.2512 1.2725 H 0 0 0 0 0 0 + -2.2317 2.3854 1.3180 H 0 0 0 0 0 0 + -3.9007 2.3594 0.9185 H 0 0 0 0 0 0 + -1.5380 -3.5770 5.5320 H 0 0 0 0 0 0 + -2.4142 -3.8129 4.0118 H 0 0 0 0 0 0 + -3.2137 -3.0231 5.3851 H 0 0 0 0 0 0 + -1.5825 -1.1394 5.2483 H 0 0 0 0 0 0 + -0.7910 -1.9258 3.8682 H 0 0 0 0 0 0 + 5.0891 -2.0618 1.3347 H 0 0 0 0 0 0 + 3.8193 -2.3522 2.5042 H 0 0 0 0 0 0 + 5.1914 -1.2833 4.3134 H 0 0 0 0 0 0 + 6.4900 -0.9684 3.1438 H 0 0 0 0 0 0 + 6.8195 -2.8490 4.3522 H 0 0 0 0 0 0 + 6.4602 -0.1748 -1.8844 H 0 0 0 0 0 0 + 7.6731 1.3171 -3.4353 H 0 0 0 0 0 0 + 6.8923 3.6453 -3.7985 H 0 0 0 0 0 0 + 4.8872 4.4828 -2.5982 H 0 0 0 0 0 0 + 3.6603 3.0054 -1.0431 H 0 0 0 0 0 0 + 5.8303 0.3114 1.0699 H 0 0 0 0 0 0 + 4.6689 1.5790 1.3907 H 0 0 0 0 0 0 + 4.3178 -0.6381 -0.7281 H 0 0 0 0 0 0 + 3.1570 0.6310 -0.4309 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 22 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 22 46 1 0 0 0 + 22 47 1 0 0 0 + 23 48 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 24 49 1 0 0 0 + 25 26 1 0 0 0 + 25 50 1 0 0 0 + 26 27 2 0 0 0 + 26 51 1 0 0 0 + 27 28 1 0 0 0 + 27 52 1 0 0 0 + 28 29 2 0 0 0 + 28 53 1 0 0 0 + 29 31 1 0 0 0 + 30 31 1 0 0 0 + 30 54 1 0 0 0 + 30 55 1 0 0 0 + 31 56 1 0 0 0 + 31 57 1 0 0 0 +M END +> <Name> +5-12c + +> <Family> +A + +> <PC_uM> +0.480000 + +> <TG_uM> +1.790000 + +> <RL_uM> +4.670000 + +> <set> +0 + +$$$$ +5-12d + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -5.2829 0.7167 -1.7685 N 0 0 0 0 0 0 + -5.8617 0.1791 -0.6961 C 0 0 0 0 0 0 + -5.2504 -0.0103 0.4724 N 0 0 0 0 0 0 + -3.9554 0.3761 0.5802 C 0 0 0 0 0 0 + -3.2571 0.9462 -0.4854 C 0 0 0 0 0 0 + -3.9920 1.0792 -1.6639 C 0 0 0 0 0 0 + -1.8568 1.3822 -0.3744 C 0 0 0 0 0 0 + -0.8009 0.4679 -0.5324 C 0 0 0 0 0 0 + 0.5399 0.8695 -0.4163 C 0 0 0 0 0 0 + 0.8197 2.2224 -0.1624 C 0 0 0 0 0 0 + -0.2180 3.1424 -0.0016 C 0 0 0 0 0 0 + -1.5462 2.7238 -0.1065 C 0 0 0 0 0 0 + -7.1631 -0.2047 -0.7984 N 0 0 0 0 0 0 + -3.4582 1.6637 -2.7987 N 0 0 0 0 0 0 + 2.4465 2.7998 -0.0458 Cl 0 0 0 0 0 0 + -4.1936 -0.3929 3.0126 C 0 0 0 0 0 0 + -3.2828 0.1568 1.9215 C 0 0 0 0 0 0 + 1.5561 -0.0898 -0.6017 N 0 0 0 0 0 0 + 1.9609 -0.4953 0.5039 N 0 0 0 0 0 0 + 2.9806 -1.4070 0.4372 N 0 0 0 0 0 0 + 3.5027 -1.9708 -0.8288 C 0 0 0 0 0 0 + 3.4681 -1.8895 1.7316 C 0 0 0 0 0 0 + 4.3900 -0.8922 2.4334 C 0 0 0 0 0 0 + 4.7965 -1.4108 3.7037 O 0 0 0 0 0 0 + 5.0251 -1.8897 -0.9081 C 0 0 0 0 0 0 + 5.8657 -2.9715 -0.6007 C 0 0 0 0 0 0 + 7.2550 -2.8418 -0.6775 C 0 0 0 0 0 0 + 7.8264 -1.6315 -1.0627 C 0 0 0 0 0 0 + 7.0093 -0.5464 -1.3683 C 0 0 0 0 0 0 + 5.6209 -0.6724 -1.2867 C 0 0 0 0 0 0 + 2.9139 -3.3654 -1.0736 C 0 0 0 0 0 0 + -1.0171 -0.5783 -0.7462 H 0 0 0 0 0 0 + -0.0022 4.1891 0.2002 H 0 0 0 0 0 0 + -2.3418 3.4587 0.0182 H 0 0 0 0 0 0 + -7.6240 -0.6210 -0.0031 H 0 0 0 0 0 0 + -7.6542 -0.0833 -1.6713 H 0 0 0 0 0 0 + -2.4765 1.5161 -3.0063 H 0 0 0 0 0 0 + -4.0739 1.7050 -3.6044 H 0 0 0 0 0 0 + -3.6304 -0.5224 3.9426 H 0 0 0 0 0 0 + -4.6086 -1.3671 2.7323 H 0 0 0 0 0 0 + -5.0269 0.2881 3.2151 H 0 0 0 0 0 0 + -2.8710 1.1100 2.2733 H 0 0 0 0 0 0 + -2.4509 -0.5440 1.7859 H 0 0 0 0 0 0 + 3.1423 -1.3582 -1.6645 H 0 0 0 0 0 0 + 3.9701 -2.8553 1.6116 H 0 0 0 0 0 0 + 2.5958 -2.0937 2.3661 H 0 0 0 0 0 0 + 3.8741 0.0591 2.6014 H 0 0 0 0 0 0 + 5.2880 -0.6968 1.8396 H 0 0 0 0 0 0 + 5.3705 -0.7200 4.0983 H 0 0 0 0 0 0 + 5.4560 -3.9303 -0.2892 H 0 0 0 0 0 0 + 7.8929 -3.6899 -0.4332 H 0 0 0 0 0 0 + 8.9088 -1.5346 -1.1224 H 0 0 0 0 0 0 + 7.4525 0.4012 -1.6696 H 0 0 0 0 0 0 + 4.9978 0.1904 -1.5218 H 0 0 0 0 0 0 + 3.2729 -3.7827 -2.0206 H 0 0 0 0 0 0 + 1.8206 -3.3144 -1.1205 H 0 0 0 0 0 0 + 3.1667 -4.0705 -0.2753 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 21 25 1 0 0 0 + 21 31 1 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 22 45 1 0 0 0 + 22 46 1 0 0 0 + 23 24 1 0 0 0 + 23 47 1 0 0 0 + 23 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 2 0 0 0 + 25 30 1 0 0 0 + 26 27 1 0 0 0 + 26 50 1 0 0 0 + 27 28 2 0 0 0 + 27 51 1 0 0 0 + 28 29 1 0 0 0 + 28 52 1 0 0 0 + 29 30 2 0 0 0 + 29 53 1 0 0 0 + 30 54 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 31 57 1 0 0 0 +M END +> <Name> +5-12d + +> <Family> +A + +> <PC_uM> +1.090000 + +> <TG_uM> +1.470000 + +> <RL_uM> +6.440000 + +> <set> +0 + +$$$$ +5-10a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 62 64 0 0 0 0 0 0 0 0999 V2000 + -5.4518 -1.0115 -3.7345 N 0 0 0 0 0 0 + -5.9828 -1.4255 -2.5844 C 0 0 0 0 0 0 + -5.4395 -1.2152 -1.3863 N 0 0 0 0 0 0 + -4.2662 -0.5369 -1.3323 C 0 0 0 0 0 0 + -3.6229 -0.0675 -2.4790 C 0 0 0 0 0 0 + -4.2782 -0.3558 -3.6774 C 0 0 0 0 0 0 + -2.3444 0.6617 -2.4362 C 0 0 0 0 0 0 + -1.1292 -0.0314 -2.2932 C 0 0 0 0 0 0 + 0.1056 0.6374 -2.2687 C 0 0 0 0 0 0 + 0.1134 2.0335 -2.4286 C 0 0 0 0 0 0 + -1.0860 2.7394 -2.5553 C 0 0 0 0 0 0 + -2.3061 2.0578 -2.5564 C 0 0 0 0 0 0 + -7.1556 -2.1136 -2.6343 N 0 0 0 0 0 0 + -3.7893 0.0701 -4.8999 N 0 0 0 0 0 0 + 1.5873 2.9393 -2.4966 Cl 0 0 0 0 0 0 + -4.5114 -0.8365 1.1999 C 0 0 0 0 0 0 + -3.6679 -0.3135 0.0424 C 0 0 0 0 0 0 + 1.2728 -0.1441 -2.1361 N 0 0 0 0 0 0 + 1.8540 0.1182 -1.0660 N 0 0 0 0 0 0 + 2.9948 -0.6011 -0.8524 N 0 0 0 0 0 0 + 3.4092 -1.7496 -1.6613 C 0 0 0 0 0 0 + 5.4849 1.5838 0.8965 O 0 0 0 0 0 0 + 4.9373 2.3425 1.8863 C 0 0 0 0 0 0 + 4.5700 -1.4471 -2.5803 C 0 0 0 0 0 0 + 5.8509 -1.9444 -2.2985 C 0 0 0 0 0 0 + 6.9219 -1.6712 -3.1513 C 0 0 0 0 0 0 + 6.7261 -0.8961 -4.2921 C 0 0 0 0 0 0 + 5.4600 -0.3916 -4.5815 C 0 0 0 0 0 0 + 4.3872 -0.6646 -3.7296 C 0 0 0 0 0 0 + 3.8647 -0.1148 0.2145 C 0 0 0 0 0 0 + 4.5953 1.1764 -0.1605 C 0 0 0 0 0 0 + 3.7622 2.6860 1.9501 O 0 0 0 0 0 0 + 5.9798 2.6798 2.9189 C 0 0 0 0 0 0 + 6.1590 1.5354 3.8962 C 0 0 0 0 0 0 + -1.1354 -1.1168 -2.2016 H 0 0 0 0 0 0 + -1.0808 3.8215 -2.6671 H 0 0 0 0 0 0 + -3.2287 2.6279 -2.6674 H 0 0 0 0 0 0 + -7.5765 -2.4418 -1.7781 H 0 0 0 0 0 0 + -7.5827 -2.3172 -3.5263 H 0 0 0 0 0 0 + -2.7839 0.0986 -5.0362 H 0 0 0 0 0 0 + -4.3321 -0.2026 -5.7128 H 0 0 0 0 0 0 + -3.9934 -0.6666 2.1492 H 0 0 0 0 0 0 + -4.6935 -1.9122 1.1045 H 0 0 0 0 0 0 + -5.4811 -0.3298 1.2490 H 0 0 0 0 0 0 + -3.5120 0.7612 0.1903 H 0 0 0 0 0 0 + -2.6905 -0.8069 0.0865 H 0 0 0 0 0 0 + 2.5686 -2.1401 -2.2477 H 0 0 0 0 0 0 + 3.6723 -2.5547 -0.9620 H 0 0 0 0 0 0 + 6.0235 -2.5540 -1.4122 H 0 0 0 0 0 0 + 7.9112 -2.0657 -2.9243 H 0 0 0 0 0 0 + 7.5612 -0.6827 -4.9558 H 0 0 0 0 0 0 + 5.3061 0.2135 -5.4727 H 0 0 0 0 0 0 + 3.4039 -0.2622 -3.9709 H 0 0 0 0 0 0 + 4.5872 -0.8946 0.4869 H 0 0 0 0 0 0 + 3.2450 0.0429 1.1040 H 0 0 0 0 0 0 + 5.2152 1.0182 -1.0492 H 0 0 0 0 0 0 + 3.8954 1.9822 -0.4106 H 0 0 0 0 0 0 + 5.6673 3.5880 3.4446 H 0 0 0 0 0 0 + 6.9211 2.9168 2.4107 H 0 0 0 0 0 0 + 6.9544 1.7669 4.6105 H 0 0 0 0 0 0 + 6.4231 0.6079 3.3781 H 0 0 0 0 0 0 + 5.2365 1.3510 4.4577 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 40 1 0 0 0 + 14 41 1 0 0 0 + 16 17 1 0 0 0 + 16 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 17 45 1 0 0 0 + 17 46 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 2 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 51 1 0 0 0 + 28 29 2 0 0 0 + 28 52 1 0 0 0 + 29 53 1 0 0 0 + 30 31 1 0 0 0 + 30 54 1 0 0 0 + 30 55 1 0 0 0 + 31 56 1 0 0 0 + 31 57 1 0 0 0 + 33 34 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 + 34 60 1 0 0 0 + 34 61 1 0 0 0 + 34 62 1 0 0 0 +M END +> <Name> +5-10a + +> <Family> +A + +> <PC_uM> +1.300000 + +> <TG_uM> +0.700000 + +> <RL_uM> +3.300000 + +> <set> +0 + +$$$$ +5-10b + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 65 67 0 0 0 0 0 0 0 0999 V2000 + -4.3595 -0.4333 -4.3916 N 0 0 0 0 0 0 + -4.9140 -1.5457 -3.9103 C 0 0 0 0 0 0 + -4.6895 -2.0313 -2.6897 N 0 0 0 0 0 0 + -3.8484 -1.3439 -1.8797 C 0 0 0 0 0 0 + -3.2095 -0.1727 -2.2929 C 0 0 0 0 0 0 + -3.5048 0.2318 -3.5944 C 0 0 0 0 0 0 + -2.2926 0.5734 -1.4196 C 0 0 0 0 0 0 + -0.9392 0.2015 -1.3191 C 0 0 0 0 0 0 + -0.0475 0.8507 -0.4406 C 0 0 0 0 0 0 + -0.5513 1.9175 0.3242 C 0 0 0 0 0 0 + -1.8876 2.3166 0.2185 C 0 0 0 0 0 0 + -2.7520 1.6468 -0.6469 C 0 0 0 0 0 0 + -5.7685 -2.2313 -4.7164 N 0 0 0 0 0 0 + -2.9871 1.3968 -4.1336 N 0 0 0 0 0 0 + 0.4555 2.7761 1.4417 Cl 0 0 0 0 0 0 + -4.5222 -3.0691 -0.1085 C 0 0 0 0 0 0 + -3.6026 -1.9173 -0.4959 C 0 0 0 0 0 0 + 1.3161 0.4825 -0.3122 N 0 0 0 0 0 0 + 1.5431 -0.6797 -0.6921 N 0 0 0 0 0 0 + 2.8284 -1.0954 -0.4950 N 0 0 0 0 0 0 + 3.1605 -2.4358 -0.9782 C 0 0 0 0 0 0 + 5.5482 1.4209 0.1154 O 0 0 0 0 0 0 + 5.0756 2.5826 0.6492 C 0 0 0 0 0 0 + 4.1883 -2.4367 -2.0842 C 0 0 0 0 0 0 + 5.4742 -2.9492 -1.8590 C 0 0 0 0 0 0 + 6.4301 -2.9360 -2.8767 C 0 0 0 0 0 0 + 6.1110 -2.4138 -4.1291 C 0 0 0 0 0 0 + 4.8338 -1.9098 -4.3687 C 0 0 0 0 0 0 + 3.8758 -1.9223 -3.3519 C 0 0 0 0 0 0 + 3.8324 -0.3039 0.2183 C 0 0 0 0 0 0 + 4.6161 0.6580 -0.6759 C 0 0 0 0 0 0 + 3.9401 3.0148 0.4955 O 0 0 0 0 0 0 + 6.1522 3.2386 1.4931 C 0 0 0 0 0 0 + 6.0567 2.7191 2.9219 C 0 0 0 0 0 0 + 6.0209 4.7571 1.4451 C 0 0 0 0 0 0 + -0.5800 -0.6232 -1.9341 H 0 0 0 0 0 0 + -2.2674 3.1454 0.8125 H 0 0 0 0 0 0 + -3.7918 1.9643 -0.7097 H 0 0 0 0 0 0 + -6.2019 -3.0787 -4.3797 H 0 0 0 0 0 0 + -5.9616 -1.8888 -5.6454 H 0 0 0 0 0 0 + -2.0405 1.6660 -3.8860 H 0 0 0 0 0 0 + -3.2621 1.5982 -5.0892 H 0 0 0 0 0 0 + -4.2910 -3.4107 0.9053 H 0 0 0 0 0 0 + -4.4019 -3.9219 -0.7846 H 0 0 0 0 0 0 + -5.5717 -2.7579 -0.1307 H 0 0 0 0 0 0 + -3.7317 -1.1246 0.2509 H 0 0 0 0 0 0 + -2.5647 -2.2664 -0.4429 H 0 0 0 0 0 0 + 2.2479 -2.9247 -1.3424 H 0 0 0 0 0 0 + 3.5015 -3.0203 -0.1160 H 0 0 0 0 0 0 + 5.7414 -3.3618 -0.8871 H 0 0 0 0 0 0 + 7.4252 -3.3359 -2.6920 H 0 0 0 0 0 0 + 6.8579 -2.4038 -4.9221 H 0 0 0 0 0 0 + 4.5824 -1.5083 -5.3483 H 0 0 0 0 0 0 + 2.8817 -1.5248 -3.5516 H 0 0 0 0 0 0 + 4.5258 -0.9924 0.7170 H 0 0 0 0 0 0 + 3.3492 0.2404 1.0388 H 0 0 0 0 0 0 + 5.2167 0.1048 -1.4023 H 0 0 0 0 0 0 + 3.9551 1.3145 -1.2540 H 0 0 0 0 0 0 + 7.1290 2.9750 1.0696 H 0 0 0 0 0 0 + 6.8434 3.1508 3.5484 H 0 0 0 0 0 0 + 6.1612 1.6293 2.9474 H 0 0 0 0 0 0 + 5.0876 2.9654 3.3702 H 0 0 0 0 0 0 + 6.8409 5.2343 1.9922 H 0 0 0 0 0 0 + 5.0763 5.0935 1.8879 H 0 0 0 0 0 0 + 6.0474 5.1161 0.4107 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 37 1 0 0 0 + 12 38 1 0 0 0 + 13 39 1 0 0 0 + 13 40 1 0 0 0 + 14 41 1 0 0 0 + 14 42 1 0 0 0 + 16 17 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 17 46 1 0 0 0 + 17 47 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 48 1 0 0 0 + 21 49 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 50 1 0 0 0 + 26 27 2 0 0 0 + 26 51 1 0 0 0 + 27 28 1 0 0 0 + 27 52 1 0 0 0 + 28 29 2 0 0 0 + 28 53 1 0 0 0 + 29 54 1 0 0 0 + 30 31 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 31 57 1 0 0 0 + 31 58 1 0 0 0 + 33 34 1 0 0 0 + 33 35 1 0 0 0 + 33 59 1 0 0 0 + 34 60 1 0 0 0 + 34 61 1 0 0 0 + 34 62 1 0 0 0 + 35 63 1 0 0 0 + 35 64 1 0 0 0 + 35 65 1 0 0 0 +M END +> <Name> +5-10b + +> <Family> +A + +> <PC_uM> +1.200000 + +> <TG_uM> +0.660000 + +> <RL_uM> +3.700000 + +> <set> +0 + +$$$$ +5-10c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 66 69 0 0 0 0 0 0 0 0999 V2000 + -4.3518 -1.2025 -4.7844 N 0 0 0 0 0 0 + -5.0065 -2.2620 -4.3144 C 0 0 0 0 0 0 + -4.8591 -2.7529 -3.0842 N 0 0 0 0 0 0 + -3.9889 -2.1280 -2.2534 C 0 0 0 0 0 0 + -3.2497 -1.0132 -2.6504 C 0 0 0 0 0 0 + -3.4732 -0.5983 -3.9642 C 0 0 0 0 0 0 + -2.3078 -0.3208 -1.7555 C 0 0 0 0 0 0 + -1.0164 -0.8357 -1.5319 C 0 0 0 0 0 0 + -0.0964 -0.1933 -0.6803 C 0 0 0 0 0 0 + -0.5072 0.9953 -0.0511 C 0 0 0 0 0 0 + -1.7842 1.5212 -0.2610 C 0 0 0 0 0 0 + -2.6767 0.8670 -1.1097 C 0 0 0 0 0 0 + -5.8903 -2.8862 -5.1399 N 0 0 0 0 0 0 + -2.8506 0.5188 -4.4922 N 0 0 0 0 0 0 + 0.5583 1.8590 1.0089 Cl 0 0 0 0 0 0 + -4.7850 -3.8604 -0.5424 C 0 0 0 0 0 0 + -3.8577 -2.6905 -0.8510 C 0 0 0 0 0 0 + 1.2077 -0.6774 -0.4212 N 0 0 0 0 0 0 + 1.5288 -1.6828 -1.0785 N 0 0 0 0 0 0 + 2.8099 -2.0986 -0.8355 N 0 0 0 0 0 0 + 3.2540 -3.3108 -1.5206 C 0 0 0 0 0 0 + 5.0790 0.6304 0.3213 O 0 0 0 0 0 0 + 5.4075 1.8978 -0.0317 C 0 0 0 0 0 0 + 4.3089 -3.0531 -2.5691 C 0 0 0 0 0 0 + 5.6407 -3.4378 -2.3520 C 0 0 0 0 0 0 + 6.6148 -3.2009 -3.3240 C 0 0 0 0 0 0 + 6.2697 -2.5777 -4.5219 C 0 0 0 0 0 0 + 4.9512 -2.1858 -4.7473 C 0 0 0 0 0 0 + 3.9753 -2.4217 -3.7771 C 0 0 0 0 0 0 + 3.7429 -1.3523 0.0123 C 0 0 0 0 0 0 + 4.3077 -0.0956 -0.6532 C 0 0 0 0 0 0 + 5.1236 2.4376 -1.0912 O 0 0 0 0 0 0 + 6.1622 2.5686 1.0638 C 0 0 0 0 0 0 + 6.5942 1.8826 2.2080 C 0 0 0 0 0 0 + 7.3009 2.5578 3.2059 C 0 0 0 0 0 0 + 7.5804 3.9167 3.0686 C 0 0 0 0 0 0 + 7.1544 4.6063 1.9344 C 0 0 0 0 0 0 + 6.4480 3.9355 0.9337 C 0 0 0 0 0 0 + -0.7299 -1.7570 -2.0375 H 0 0 0 0 0 0 + -2.0911 2.4420 0.2309 H 0 0 0 0 0 0 + -3.6656 1.2951 -1.2672 H 0 0 0 0 0 0 + -6.3991 -3.6902 -4.8062 H 0 0 0 0 0 0 + -6.0193 -2.5524 -6.0834 H 0 0 0 0 0 0 + -1.9022 0.7300 -4.2006 H 0 0 0 0 0 0 + -3.0704 0.7362 -5.4584 H 0 0 0 0 0 0 + -4.6508 -4.1801 0.4956 H 0 0 0 0 0 0 + -4.5703 -4.7185 -1.1887 H 0 0 0 0 0 0 + -5.8365 -3.5841 -0.6770 H 0 0 0 0 0 0 + -4.0674 -1.8921 -0.1291 H 0 0 0 0 0 0 + -2.8252 -3.0253 -0.6977 H 0 0 0 0 0 0 + 2.3886 -3.7932 -1.9926 H 0 0 0 0 0 0 + 3.6180 -4.0087 -0.7583 H 0 0 0 0 0 0 + 5.9303 -3.9272 -1.4227 H 0 0 0 0 0 0 + 7.6444 -3.5052 -3.1452 H 0 0 0 0 0 0 + 7.0283 -2.3978 -5.2820 H 0 0 0 0 0 0 + 4.6819 -1.6964 -5.6817 H 0 0 0 0 0 0 + 2.9485 -2.1103 -3.9675 H 0 0 0 0 0 0 + 4.5610 -2.0174 0.3133 H 0 0 0 0 0 0 + 3.2359 -1.0916 0.9499 H 0 0 0 0 0 0 + 4.9619 -0.3637 -1.4891 H 0 0 0 0 0 0 + 3.4957 0.5367 -1.0295 H 0 0 0 0 0 0 + 6.3931 0.8213 2.3396 H 0 0 0 0 0 0 + 7.6349 2.0218 4.0929 H 0 0 0 0 0 0 + 8.1312 4.4410 3.8485 H 0 0 0 0 0 0 + 7.3718 5.6679 1.8285 H 0 0 0 0 0 0 + 6.1216 4.4888 0.0552 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 39 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 40 1 0 0 0 + 12 41 1 0 0 0 + 13 42 1 0 0 0 + 13 43 1 0 0 0 + 14 44 1 0 0 0 + 14 45 1 0 0 0 + 16 17 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 16 48 1 0 0 0 + 17 49 1 0 0 0 + 17 50 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 51 1 0 0 0 + 21 52 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 53 1 0 0 0 + 26 27 2 0 0 0 + 26 54 1 0 0 0 + 27 28 1 0 0 0 + 27 55 1 0 0 0 + 28 29 2 0 0 0 + 28 56 1 0 0 0 + 29 57 1 0 0 0 + 30 31 1 0 0 0 + 30 58 1 0 0 0 + 30 59 1 0 0 0 + 31 60 1 0 0 0 + 31 61 1 0 0 0 + 33 34 2 0 0 0 + 33 38 1 0 0 0 + 34 35 1 0 0 0 + 34 62 1 0 0 0 + 35 36 2 0 0 0 + 35 63 1 0 0 0 + 36 37 1 0 0 0 + 36 64 1 0 0 0 + 37 38 2 0 0 0 + 37 65 1 0 0 0 + 38 66 1 0 0 0 +M END +> <Name> +5-10c + +> <Family> +A + +> <PC_uM> +0.850000 + +> <TG_uM> +0.220000 + +> <RL_uM> +0.690000 + +> <set> +0 + +$$$$ +5-10d + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 63 65 0 0 0 0 0 0 0 0999 V2000 + -6.2788 -0.8274 -3.2728 N 0 0 0 0 0 0 + -6.8806 -1.2355 -2.1557 C 0 0 0 0 0 0 + -6.3765 -1.0777 -0.9337 N 0 0 0 0 0 0 + -5.1837 -0.4444 -0.8146 C 0 0 0 0 0 0 + -4.4719 0.0239 -1.9217 C 0 0 0 0 0 0 + -5.0817 -0.2237 -3.1526 C 0 0 0 0 0 0 + -3.1909 0.7459 -1.8066 C 0 0 0 0 0 0 + -1.9842 0.0592 -1.5926 C 0 0 0 0 0 0 + -0.7544 0.7357 -1.4982 C 0 0 0 0 0 0 + -0.7401 2.1321 -1.6535 C 0 0 0 0 0 0 + -1.9326 2.8309 -1.8542 C 0 0 0 0 0 0 + -3.1466 2.1429 -1.9244 C 0 0 0 0 0 0 + -8.0918 -1.8466 -2.2681 N 0 0 0 0 0 0 + -4.5281 0.2063 -4.3453 N 0 0 0 0 0 0 + 0.7356 3.0387 -1.6294 Cl 0 0 0 0 0 0 + -5.5750 -0.7387 1.7046 C 0 0 0 0 0 0 + -4.6559 -0.2432 0.5923 C 0 0 0 0 0 0 + 0.4092 -0.0357 -1.2969 N 0 0 0 0 0 0 + 0.8924 0.1987 -0.1740 N 0 0 0 0 0 0 + 1.9924 -0.5515 0.1298 N 0 0 0 0 0 0 + 2.3945 -1.7556 -0.6020 C 0 0 0 0 0 0 + 4.2387 1.4391 2.3265 O 0 0 0 0 0 0 + 5.1201 2.4743 2.2534 C 0 0 0 0 0 0 + 3.7557 -1.6422 -1.2454 C 0 0 0 0 0 0 + 4.8341 -2.3999 -0.7688 C 0 0 0 0 0 0 + 6.0907 -2.3214 -1.3795 C 0 0 0 0 0 0 + 6.2884 -1.4795 -2.4739 C 0 0 0 0 0 0 + 5.2243 -0.7044 -2.9382 C 0 0 0 0 0 0 + 3.9651 -0.7874 -2.3334 C 0 0 0 0 0 0 + 2.7304 -0.1453 1.3232 C 0 0 0 0 0 0 + 3.6704 1.0324 1.0706 C 0 0 0 0 0 0 + 5.4568 3.0482 1.2240 O 0 0 0 0 0 0 + 5.6298 2.8067 3.6227 C 0 0 0 0 0 0 + 7.4638 -1.3211 -3.1574 O 0 0 0 0 0 0 + 8.4975 -2.2614 -2.8658 C 0 0 0 0 0 0 + -1.9901 -1.0262 -1.4951 H 0 0 0 0 0 0 + -1.9256 3.9125 -1.9663 H 0 0 0 0 0 0 + -4.0629 2.7094 -2.0876 H 0 0 0 0 0 0 + -8.5668 -2.1711 -1.4386 H 0 0 0 0 0 0 + -8.5057 -1.9739 -3.1792 H 0 0 0 0 0 0 + -3.5180 0.2123 -4.4399 H 0 0 0 0 0 0 + -5.0478 -0.0235 -5.1862 H 0 0 0 0 0 0 + -5.1285 -0.5278 2.6820 H 0 0 0 0 0 0 + -5.7355 -1.8188 1.6326 H 0 0 0 0 0 0 + -6.5503 -0.2435 1.6639 H 0 0 0 0 0 0 + -4.4785 0.8268 0.7531 H 0 0 0 0 0 0 + -3.6980 -0.7656 0.6872 H 0 0 0 0 0 0 + 1.6609 -2.0212 -1.3710 H 0 0 0 0 0 0 + 2.3737 -2.5837 0.1185 H 0 0 0 0 0 0 + 4.7042 -3.0632 0.0859 H 0 0 0 0 0 0 + 6.8927 -2.9298 -0.9678 H 0 0 0 0 0 0 + 5.3652 -0.0342 -3.7853 H 0 0 0 0 0 0 + 3.1479 -0.1793 -2.7183 H 0 0 0 0 0 0 + 3.2884 -0.9994 1.7242 H 0 0 0 0 0 0 + 2.0005 0.1213 2.0985 H 0 0 0 0 0 0 + 4.4726 0.7416 0.3832 H 0 0 0 0 0 0 + 3.1163 1.8727 0.6365 H 0 0 0 0 0 0 + 6.2616 3.6983 3.5725 H 0 0 0 0 0 0 + 6.2247 1.9742 4.0059 H 0 0 0 0 0 0 + 4.7883 3.0139 4.2895 H 0 0 0 0 0 0 + 9.3313 -2.0631 -3.5457 H 0 0 0 0 0 0 + 8.1591 -3.2876 -3.0452 H 0 0 0 0 0 0 + 8.8667 -2.1398 -1.8420 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 37 1 0 0 0 + 12 38 1 0 0 0 + 13 39 1 0 0 0 + 13 40 1 0 0 0 + 14 41 1 0 0 0 + 14 42 1 0 0 0 + 16 17 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 17 46 1 0 0 0 + 17 47 1 0 0 0 + 18 19 2 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 20 30 1 0 0 0 + 21 24 1 0 0 0 + 21 48 1 0 0 0 + 21 49 1 0 0 0 + 22 23 1 0 0 0 + 22 31 1 0 0 0 + 23 32 2 0 0 0 + 23 33 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 50 1 0 0 0 + 26 27 2 0 0 0 + 26 51 1 0 0 0 + 27 28 1 0 0 0 + 27 34 1 0 0 0 + 28 29 2 0 0 0 + 28 52 1 0 0 0 + 29 53 1 0 0 0 + 30 31 1 0 0 0 + 30 54 1 0 0 0 + 30 55 1 0 0 0 + 31 56 1 0 0 0 + 31 57 1 0 0 0 + 33 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 + 34 35 1 0 0 0 + 35 61 1 0 0 0 + 35 62 1 0 0 0 + 35 63 1 0 0 0 +M END +> <Name> +5-10d + +> <Family> +A + +> <PC_uM> +2.100000 + +> <TG_uM> +0.440000 + +> <RL_uM> +2.100000 + +> <set> +0 + +$$$$ +1-3075 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 34 35 0 0 0 0 0 0 0 0999 V2000 + -3.2241 -1.4650 0.9551 N 0 0 0 0 0 0 + -3.4734 -2.1921 -0.1615 C 0 0 0 0 0 0 + -2.8953 -2.0225 -1.2939 N 0 0 0 0 0 0 + -1.8982 -0.9554 -1.4259 C 0 0 0 0 0 0 + -1.4864 -0.3324 -0.1630 N 0 0 0 0 0 0 + -2.2579 -0.6039 0.9322 C 0 0 0 0 0 0 + -0.3108 0.4370 -0.1244 C 0 0 0 0 0 0 + -2.0071 0.0913 2.0658 N 0 0 0 0 0 0 + -4.4014 -3.1607 -0.0499 N 0 0 0 0 0 0 + 0.8667 -0.1011 0.4189 C 0 0 0 0 0 0 + 2.0477 0.6481 0.4710 C 0 0 0 0 0 0 + 2.0681 1.9606 -0.0125 C 0 0 0 0 0 0 + 0.8950 2.5128 -0.5393 C 0 0 0 0 0 0 + -0.2827 1.7575 -0.5893 C 0 0 0 0 0 0 + -2.5437 0.0860 -2.3565 C 0 0 0 0 0 0 + -0.7111 -1.6210 -2.1473 C 0 0 0 0 0 0 + 3.2961 2.7985 0.0202 C 0 0 0 0 0 0 + 3.3807 3.9500 -0.3742 O 0 0 0 0 0 0 + 4.3502 2.1452 0.5441 O 0 0 0 0 0 0 + -1.3053 0.8182 2.1265 H 0 0 0 0 0 0 + -2.5611 -0.0707 2.8992 H 0 0 0 0 0 0 + -4.6417 -3.7461 -0.8397 H 0 0 0 0 0 0 + -4.8805 -3.3260 0.8262 H 0 0 0 0 0 0 + 0.8706 -1.1201 0.8037 H 0 0 0 0 0 0 + 2.9404 0.1924 0.8935 H 0 0 0 0 0 0 + 0.8832 3.5365 -0.9095 H 0 0 0 0 0 0 + -1.1853 2.2249 -0.9777 H 0 0 0 0 0 0 + -1.8196 0.8210 -2.7204 H 0 0 0 0 0 0 + -3.3479 0.6273 -1.8445 H 0 0 0 0 0 0 + -2.9840 -0.3918 -3.2401 H 0 0 0 0 0 0 + 0.0498 -0.8958 -2.4553 H 0 0 0 0 0 0 + -1.0429 -2.1434 -3.0530 H 0 0 0 0 0 0 + -0.2289 -2.3661 -1.5035 H 0 0 0 0 0 0 + 5.1076 2.7786 0.5210 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 20 1 0 0 0 + 8 21 1 0 0 0 + 9 22 1 0 0 0 + 9 23 1 0 0 0 + 10 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 2 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 17 1 0 0 0 + 13 14 2 0 0 0 + 13 26 1 0 0 0 + 14 27 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 19 34 1 0 0 0 +M END +> <Name> +1-3075 + +> <Family> +B + +> <PC_uM> +>52 + +> <TG_uM> +>52 + +> <RL_uM> +>52 + +> <set> +2 + +$$$$ +1-3077 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 31 32 0 0 0 0 0 0 0 0999 V2000 + -2.3962 -1.4330 0.9255 N 0 0 0 0 0 0 + -2.5738 -2.1838 -0.1895 C 0 0 0 0 0 0 + -1.9926 -1.9773 -1.3146 N 0 0 0 0 0 0 + -1.0798 -0.8355 -1.4358 C 0 0 0 0 0 0 + -0.6899 -0.2226 -0.1599 N 0 0 0 0 0 0 + -1.4734 -0.5253 0.9195 C 0 0 0 0 0 0 + 0.4928 0.5338 -0.0825 C 0 0 0 0 0 0 + -1.2847 0.1938 2.0501 N 0 0 0 0 0 0 + -3.4283 -3.2185 -0.0848 N 0 0 0 0 0 0 + 1.6249 0.0046 0.5598 C 0 0 0 0 0 0 + 2.8147 0.7362 0.6469 C 0 0 0 0 0 0 + 2.8844 2.0197 0.0986 C 0 0 0 0 0 0 + 1.7617 2.5637 -0.5271 C 0 0 0 0 0 0 + 0.5758 1.8267 -0.6127 C 0 0 0 0 0 0 + -1.8200 0.1854 -2.3172 C 0 0 0 0 0 0 + 0.1341 -1.3919 -2.2044 C 0 0 0 0 0 0 + 4.3187 2.9816 0.1684 Cl 0 0 0 0 0 0 + 4.1606 -0.0036 1.4422 Cl 0 0 0 0 0 0 + -0.6596 0.9881 2.1025 H 0 0 0 0 0 0 + -1.8544 0.0161 2.8697 H 0 0 0 0 0 0 + -3.6126 -3.8246 -0.8740 H 0 0 0 0 0 0 + -3.9065 -3.4141 0.7854 H 0 0 0 0 0 0 + 1.5750 -0.9947 0.9886 H 0 0 0 0 0 0 + 1.7947 3.5667 -0.9475 H 0 0 0 0 0 0 + -0.2905 2.2918 -1.0777 H 0 0 0 0 0 0 + -1.1590 0.9794 -2.6756 H 0 0 0 0 0 0 + -2.6458 0.6544 -1.7698 H 0 0 0 0 0 0 + -2.2494 -0.2961 -3.2043 H 0 0 0 0 0 0 + 0.8352 -0.6059 -2.5047 H 0 0 0 0 0 0 + -0.1820 -1.9070 -3.1199 H 0 0 0 0 0 0 + 0.6821 -2.1220 -1.5970 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 19 1 0 0 0 + 8 20 1 0 0 0 + 9 21 1 0 0 0 + 9 22 1 0 0 0 + 10 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 2 0 0 0 + 11 18 1 0 0 0 + 12 13 1 0 0 0 + 12 17 1 0 0 0 + 13 14 2 0 0 0 + 13 24 1 0 0 0 + 14 25 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 +M END +> <Name> +1-3077 + +> <Family> +B + +> <PC_uM> +0.154000 + +> <TG_uM> +0.002200 + +> <RL_uM> +0.029000 + +> <set> +2 + +$$$$ +1-5205 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 38 0 0 0 0 0 0 0 0999 V2000 + -2.1661 -1.4374 0.9164 N 0 0 0 0 0 0 + -2.5200 -2.0054 -0.2608 C 0 0 0 0 0 0 + -1.9291 -1.8081 -1.3807 N 0 0 0 0 0 0 + -0.7811 -0.8973 -1.4332 C 0 0 0 0 0 0 + -0.3679 -0.3302 -0.1381 N 0 0 0 0 0 0 + -1.1375 -0.6522 0.9472 C 0 0 0 0 0 0 + 0.7686 0.5087 -0.0683 C 0 0 0 0 0 0 + -0.8031 -0.1134 2.1434 N 0 0 0 0 0 0 + -3.5763 -2.8393 -0.2279 N 0 0 0 0 0 0 + 2.0515 -0.0300 0.2137 C 0 0 0 0 0 0 + 3.1822 0.8072 0.2184 C 0 0 0 0 0 0 + 3.0583 2.1739 0.0051 C 0 0 0 0 0 0 + 1.7984 2.7265 -0.1856 C 0 0 0 0 0 0 + 0.6473 1.9172 -0.1948 C 0 0 0 0 0 0 + -1.2054 0.1994 -2.4246 C 0 0 0 0 0 0 + 0.3365 -1.7301 -2.0843 C 0 0 0 0 0 0 + -0.6754 2.6266 -0.3370 C 0 0 0 0 0 0 + 2.2883 -1.4874 0.5196 C 0 0 0 0 0 0 + -0.0143 0.5076 2.2712 H 0 0 0 0 0 0 + -1.3474 -0.3278 2.9709 H 0 0 0 0 0 0 + -3.9009 -3.3031 -1.0667 H 0 0 0 0 0 0 + -4.0695 -3.0220 0.6367 H 0 0 0 0 0 0 + 4.1719 0.3900 0.4040 H 0 0 0 0 0 0 + 3.9401 2.8116 0.0149 H 0 0 0 0 0 0 + 1.7103 3.8054 -0.3140 H 0 0 0 0 0 0 + -0.3801 0.8733 -2.6743 H 0 0 0 0 0 0 + -2.0354 0.7926 -2.0260 H 0 0 0 0 0 0 + -1.5573 -0.2361 -3.3683 H 0 0 0 0 0 0 + 1.2302 -1.1354 -2.2978 H 0 0 0 0 0 0 + 0.0035 -2.1582 -3.0383 H 0 0 0 0 0 0 + 0.6203 -2.5751 -1.4482 H 0 0 0 0 0 0 + -0.8332 2.9266 -1.3772 H 0 0 0 0 0 0 + -0.6892 3.5260 0.2892 H 0 0 0 0 0 0 + -1.5186 2.0133 -0.0102 H 0 0 0 0 0 0 + 2.7332 -1.9860 -0.3467 H 0 0 0 0 0 0 + 1.3728 -2.0136 0.8010 H 0 0 0 0 0 0 + 2.9743 -1.5864 1.3685 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 19 1 0 0 0 + 8 20 1 0 0 0 + 9 21 1 0 0 0 + 9 22 1 0 0 0 + 10 11 1 0 0 0 + 10 18 1 0 0 0 + 11 12 2 0 0 0 + 11 23 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 25 1 0 0 0 + 14 17 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 +M END +> <Name> +1-5205 + +> <Family> +B + +> <PC_uM> +>20 + +> <TG_uM> +N/A + +> <RL_uM> +>20 + +> <set> +1 + +$$$$ +1-96642 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -2.1540 -2.3338 1.1371 N 0 0 0 0 0 0 + -2.6357 -2.6772 -0.0842 C 0 0 0 0 0 0 + -1.9914 -2.5615 -1.1889 N 0 0 0 0 0 0 + -0.6179 -2.0476 -1.1415 C 0 0 0 0 0 0 + -0.2705 -1.3677 0.1110 N 0 0 0 0 0 0 + -1.0374 -1.6802 1.1984 C 0 0 0 0 0 0 + 0.8294 -0.4815 0.1466 C 0 0 0 0 0 0 + -0.5913 -1.2976 2.4168 N 0 0 0 0 0 0 + -3.8863 -3.1741 -0.1165 N 0 0 0 0 0 0 + 2.1317 -1.0017 0.2391 C 0 0 0 0 0 0 + 3.2404 -0.1612 0.2750 C 0 0 0 0 0 0 + 3.0664 1.2186 0.2301 C 0 0 0 0 0 0 + 1.7835 1.7791 0.1606 C 0 0 0 0 0 0 + 0.6440 0.9343 0.1249 C 0 0 0 0 0 0 + -0.5065 -1.1191 -2.3644 C 0 0 0 0 0 0 + 0.2868 -3.2748 -1.3576 C 0 0 0 0 0 0 + 1.6262 3.1748 0.1287 C 0 0 0 0 0 0 + 0.3596 3.7535 0.0653 C 0 0 0 0 0 0 + -0.7674 2.9435 0.0343 C 0 0 0 0 0 0 + -0.6266 1.5541 0.0645 C 0 0 0 0 0 0 + 0.2781 -0.7989 2.5578 H 0 0 0 0 0 0 + -1.1268 -1.5139 3.2499 H 0 0 0 0 0 0 + -4.3146 -3.4521 -0.9903 H 0 0 0 0 0 0 + -4.4272 -3.2811 0.7321 H 0 0 0 0 0 0 + 2.2918 -2.0759 0.3059 H 0 0 0 0 0 0 + 4.2415 -0.5824 0.3450 H 0 0 0 0 0 0 + 3.9487 1.8579 0.2597 H 0 0 0 0 0 0 + 0.5141 -0.7544 -2.5214 H 0 0 0 0 0 0 + -1.1676 -0.2512 -2.2639 H 0 0 0 0 0 0 + -0.8058 -1.6412 -3.2817 H 0 0 0 0 0 0 + 1.3224 -2.9917 -1.5682 H 0 0 0 0 0 0 + -0.0593 -3.8764 -2.2069 H 0 0 0 0 0 0 + 0.2872 -3.9270 -0.4764 H 0 0 0 0 0 0 + 2.4976 3.8291 0.1546 H 0 0 0 0 0 0 + 0.2556 4.8367 0.0419 H 0 0 0 0 0 0 + -1.7596 3.3887 -0.0132 H 0 0 0 0 0 0 + -1.5326 0.9499 0.0395 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 23 1 0 0 0 + 9 24 1 0 0 0 + 10 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 17 1 0 0 0 + 14 20 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 19 1 0 0 0 + 18 35 1 0 0 0 + 19 20 2 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 +M END +> <Name> +1-96642 + +> <Family> +B + +> <PC_uM> +0.720000 + +> <TG_uM> +N/A + +> <RL_uM> +0.160000 + +> <set> +1 + +$$$$ +1-104124 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -4.4202 -2.3345 0.3146 N 0 0 0 0 0 0 + -4.9534 -3.0183 -0.7271 C 0 0 0 0 0 0 + -4.5815 -2.9064 -1.9492 N 0 0 0 0 0 0 + -3.5110 -1.9612 -2.2811 C 0 0 0 0 0 0 + -2.8457 -1.3435 -1.1300 N 0 0 0 0 0 0 + -3.4088 -1.5565 0.0964 C 0 0 0 0 0 0 + -1.7055 -0.5490 -1.3454 C 0 0 0 0 0 0 + -2.8773 -0.9063 1.1576 N 0 0 0 0 0 0 + -5.9481 -3.8762 -0.4321 N 0 0 0 0 0 0 + -0.4207 -1.1042 -1.2312 C 0 0 0 0 0 0 + 0.7294 -0.3277 -1.4389 C 0 0 0 0 0 0 + 0.5862 1.0313 -1.7413 C 0 0 0 0 0 0 + -0.6820 1.6015 -1.8355 C 0 0 0 0 0 0 + -1.8188 0.8169 -1.6345 C 0 0 0 0 0 0 + -4.1817 -0.8920 -3.1617 C 0 0 0 0 0 0 + -2.5205 -2.7764 -3.1322 C 0 0 0 0 0 0 + 2.1022 -0.9423 -1.3150 C 0 0 0 0 0 0 + 4.7781 -1.0829 1.5307 C 0 0 0 0 0 0 + 5.1734 0.3533 1.7993 C 0 0 0 0 0 0 + 4.4679 1.2029 2.6694 C 0 0 0 0 0 0 + 4.8789 2.5253 2.8653 C 0 0 0 0 0 0 + 5.9972 3.0105 2.1938 C 0 0 0 0 0 0 + 6.7106 2.1884 1.3279 C 0 0 0 0 0 0 + 6.3006 0.8683 1.1325 C 0 0 0 0 0 0 + 3.0660 0.6763 3.5339 Cl 0 0 0 0 0 0 + 6.5007 4.6391 2.4350 Cl 0 0 0 0 0 0 + 2.7314 -0.6601 0.0519 C 0 0 0 0 0 0 + 4.1200 -1.2961 0.1619 C 0 0 0 0 0 0 + -2.0865 -0.2785 1.0841 H 0 0 0 0 0 0 + -3.2657 -1.0358 2.0849 H 0 0 0 0 0 0 + -6.3986 -4.4216 -1.1557 H 0 0 0 0 0 0 + -6.2712 -3.9922 0.5199 H 0 0 0 0 0 0 + -0.3184 -2.1588 -0.9775 H 0 0 0 0 0 0 + 1.4647 1.6562 -1.8982 H 0 0 0 0 0 0 + -0.7867 2.6612 -2.0614 H 0 0 0 0 0 0 + -2.7999 1.2845 -1.6957 H 0 0 0 0 0 0 + -3.4509 -0.2351 -3.6441 H 0 0 0 0 0 0 + -4.8620 -0.2666 -2.5715 H 0 0 0 0 0 0 + -4.7752 -1.3531 -3.9606 H 0 0 0 0 0 0 + -1.7526 -2.1469 -3.5940 H 0 0 0 0 0 0 + -3.0371 -3.3010 -3.9453 H 0 0 0 0 0 0 + -2.0164 -3.5382 -2.5257 H 0 0 0 0 0 0 + 2.7424 -0.5505 -2.1157 H 0 0 0 0 0 0 + 2.0375 -2.0248 -1.4831 H 0 0 0 0 0 0 + 4.1343 -1.4822 2.3210 H 0 0 0 0 0 0 + 5.6895 -1.6944 1.5785 H 0 0 0 0 0 0 + 4.3266 3.1752 3.5392 H 0 0 0 0 0 0 + 7.5848 2.5631 0.8002 H 0 0 0 0 0 0 + 6.8701 0.2371 0.4501 H 0 0 0 0 0 0 + 2.0834 -1.0520 0.8458 H 0 0 0 0 0 0 + 2.8028 0.4233 0.2033 H 0 0 0 0 0 0 + 4.0278 -2.3764 -0.0073 H 0 0 0 0 0 0 + 4.7661 -0.9079 -0.6349 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 31 1 0 0 0 + 9 32 1 0 0 0 + 10 11 1 0 0 0 + 10 33 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 34 1 0 0 0 + 13 14 2 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 27 1 0 0 0 + 17 43 1 0 0 0 + 17 44 1 0 0 0 + 18 19 1 0 0 0 + 18 28 1 0 0 0 + 18 45 1 0 0 0 + 18 46 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 25 1 0 0 0 + 21 22 2 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 48 1 0 0 0 + 24 49 1 0 0 0 + 27 28 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 28 52 1 0 0 0 + 28 53 1 0 0 0 +M END +> <Name> +1-104124 + +> <Family> +B + +> <PC_uM> +0.360000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.018000 + +> <set> +1 + +$$$$ +1-104129 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -5.7442 -1.8368 0.9628 N 0 0 0 0 0 0 + -6.7253 -1.6319 0.0506 C 0 0 0 0 0 0 + -6.5695 -1.0454 -1.0789 N 0 0 0 0 0 0 + -5.2361 -0.5614 -1.4501 C 0 0 0 0 0 0 + -4.2192 -0.6650 -0.3988 N 0 0 0 0 0 0 + -4.5664 -1.3525 0.7299 C 0 0 0 0 0 0 + -2.9762 -0.0338 -0.5834 C 0 0 0 0 0 0 + -3.6098 -1.5537 1.6659 N 0 0 0 0 0 0 + -7.9495 -2.0870 0.3773 N 0 0 0 0 0 0 + -1.9470 -0.6493 -1.3057 C 0 0 0 0 0 0 + -0.7091 -0.0200 -1.4709 C 0 0 0 0 0 0 + -0.4675 1.2365 -0.9032 C 0 0 0 0 0 0 + -1.4870 1.8510 -0.1677 C 0 0 0 0 0 0 + -2.7236 1.2187 -0.0056 C 0 0 0 0 0 0 + -5.4578 0.9015 -1.8766 C 0 0 0 0 0 0 + -4.8380 -1.3981 -2.6785 C 0 0 0 0 0 0 + 0.8717 1.9130 -1.0743 C 0 0 0 0 0 0 + 2.0203 1.2228 -0.3278 C 0 0 0 0 0 0 + 1.8839 1.3184 1.1965 C 0 0 0 0 0 0 + 3.0178 0.6115 1.9507 C 0 0 0 0 0 0 + 4.3637 1.2895 1.8138 C 0 0 0 0 0 0 + 5.4011 0.7993 1.0011 C 0 0 0 0 0 0 + 6.6218 1.4766 0.9152 C 0 0 0 0 0 0 + 6.8166 2.6492 1.6391 C 0 0 0 0 0 0 + 5.8040 3.1536 2.4482 C 0 0 0 0 0 0 + 4.5855 2.4779 2.5344 C 0 0 0 0 0 0 + 5.2341 -0.6465 0.0676 Cl 0 0 0 0 0 0 + 8.3200 3.4814 1.5320 Cl 0 0 0 0 0 0 + -2.6558 -1.2318 1.5605 H 0 0 0 0 0 0 + -3.8235 -2.0620 2.5164 H 0 0 0 0 0 0 + -8.7336 -1.9733 -0.2523 H 0 0 0 0 0 0 + -8.1127 -2.5579 1.2581 H 0 0 0 0 0 0 + -2.0939 -1.6374 -1.7376 H 0 0 0 0 0 0 + 0.0686 -0.5244 -2.0431 H 0 0 0 0 0 0 + -1.3268 2.8251 0.2923 H 0 0 0 0 0 0 + -3.4977 1.7134 0.5791 H 0 0 0 0 0 0 + -4.5670 1.3400 -2.3389 H 0 0 0 0 0 0 + -5.7347 1.5228 -1.0167 H 0 0 0 0 0 0 + -6.2717 0.9806 -2.6077 H 0 0 0 0 0 0 + -3.9594 -0.9921 -3.1893 H 0 0 0 0 0 0 + -5.6495 -1.4300 -3.4158 H 0 0 0 0 0 0 + -4.6172 -2.4336 -2.3938 H 0 0 0 0 0 0 + 0.8082 2.9626 -0.7601 H 0 0 0 0 0 0 + 1.1044 1.9364 -2.1467 H 0 0 0 0 0 0 + 2.9548 1.7040 -0.6392 H 0 0 0 0 0 0 + 2.0891 0.1700 -0.6266 H 0 0 0 0 0 0 + 0.9408 0.8526 1.5060 H 0 0 0 0 0 0 + 1.8273 2.3724 1.4946 H 0 0 0 0 0 0 + 3.0620 -0.4418 1.6552 H 0 0 0 0 0 0 + 2.7633 0.5895 3.0192 H 0 0 0 0 0 0 + 7.4181 1.0898 0.2843 H 0 0 0 0 0 0 + 5.9512 4.0698 3.0156 H 0 0 0 0 0 0 + 3.8026 2.8857 3.1738 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 31 1 0 0 0 + 9 32 1 0 0 0 + 10 11 1 0 0 0 + 10 33 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 13 1 0 0 0 + 12 17 1 0 0 0 + 13 14 2 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 18 1 0 0 0 + 17 43 1 0 0 0 + 17 44 1 0 0 0 + 18 19 1 0 0 0 + 18 45 1 0 0 0 + 18 46 1 0 0 0 + 19 20 1 0 0 0 + 19 47 1 0 0 0 + 19 48 1 0 0 0 + 20 21 1 0 0 0 + 20 49 1 0 0 0 + 20 50 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 27 1 0 0 0 + 23 24 2 0 0 0 + 23 51 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 25 26 2 0 0 0 + 25 52 1 0 0 0 + 26 53 1 0 0 0 +M END +> <Name> +1-104129 + +> <Family> +B + +> <PC_uM> +2.230000 + +> <TG_uM> +0.034000 + +> <RL_uM> +0.043000 + +> <set> +0 + +$$$$ +1-109832 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -6.3149 -1.3619 3.9878 N 0 0 0 0 0 0 + -7.1284 -1.7912 2.9926 C 0 0 0 0 0 0 + -6.9010 -1.6409 1.7399 N 0 0 0 0 0 0 + -5.6699 -0.9681 1.3146 C 0 0 0 0 0 0 + -4.8342 -0.4447 2.4006 N 0 0 0 0 0 0 + -5.2367 -0.7169 3.6778 C 0 0 0 0 0 0 + -3.6996 0.3232 2.0809 C 0 0 0 0 0 0 + -4.4481 -0.2914 4.6921 N 0 0 0 0 0 0 + -8.2563 -2.4196 3.3733 N 0 0 0 0 0 0 + -2.4660 -0.2845 1.8061 C 0 0 0 0 0 0 + -1.3323 0.4747 1.4935 C 0 0 0 0 0 0 + -1.4225 1.8650 1.4791 C 0 0 0 0 0 0 + -2.6373 2.4877 1.7731 C 0 0 0 0 0 0 + -3.7649 1.7225 2.0753 C 0 0 0 0 0 0 + -6.1423 0.1612 0.3809 C 0 0 0 0 0 0 + -4.9061 -2.0229 0.4948 C 0 0 0 0 0 0 + -0.2079 -0.2591 1.2341 O 0 0 0 0 0 0 + 4.1452 -1.0118 -0.5422 O 0 0 0 0 0 0 + 5.3011 -0.6630 -1.1811 C 0 0 0 0 0 0 + 6.0494 -1.7360 -1.6677 C 0 0 0 0 0 0 + 7.2540 -1.5159 -2.3444 C 0 0 0 0 0 0 + 7.7225 -0.2200 -2.5593 C 0 0 0 0 0 0 + 6.9881 0.8469 -2.0386 C 0 0 0 0 0 0 + 5.7796 0.6326 -1.3617 C 0 0 0 0 0 0 + 8.9428 -0.0037 -3.1695 N 0 0 0 0 0 0 + 0.9369 0.4501 0.7450 C 0 0 0 0 0 0 + 3.2534 0.0508 -0.1834 C 0 0 0 0 0 0 + 1.9924 -0.5861 0.3837 C 0 0 0 0 0 0 + -3.5816 0.2118 4.5489 H 0 0 0 0 0 0 + -4.7094 -0.4735 5.6544 H 0 0 0 0 0 0 + -8.9146 -2.7703 2.6894 H 0 0 0 0 0 0 + -8.4703 -2.5578 4.3531 H 0 0 0 0 0 0 + -2.3809 -1.3692 1.8399 H 0 0 0 0 0 0 + -0.5671 2.4962 1.2548 H 0 0 0 0 0 0 + -2.7052 3.5743 1.7702 H 0 0 0 0 0 0 + -4.7012 2.2257 2.3104 H 0 0 0 0 0 0 + -5.3105 0.6381 -0.1484 H 0 0 0 0 0 0 + -6.6758 0.9368 0.9429 H 0 0 0 0 0 0 + -6.8328 -0.2189 -0.3817 H 0 0 0 0 0 0 + -4.0651 -1.5903 -0.0563 H 0 0 0 0 0 0 + -5.5604 -2.5004 -0.2445 H 0 0 0 0 0 0 + -4.5160 -2.8157 1.1434 H 0 0 0 0 0 0 + 5.6992 -2.7567 -1.5224 H 0 0 0 0 0 0 + 7.8200 -2.3730 -2.7052 H 0 0 0 0 0 0 + 7.3498 1.8674 -2.1571 H 0 0 0 0 0 0 + 5.2487 1.5015 -0.9829 H 0 0 0 0 0 0 + 9.2224 0.9358 -3.4415 H 0 0 0 0 0 0 + 9.4124 -0.7597 -3.6629 H 0 0 0 0 0 0 + 1.3232 1.1169 1.5247 H 0 0 0 0 0 0 + 0.6714 1.0277 -0.1486 H 0 0 0 0 0 0 + 2.9987 0.6447 -1.0696 H 0 0 0 0 0 0 + 3.7187 0.6883 0.5777 H 0 0 0 0 0 0 + 1.5791 -1.3040 -0.3366 H 0 0 0 0 0 0 + 2.2423 -1.1909 1.2650 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 31 1 0 0 0 + 9 32 1 0 0 0 + 10 11 1 0 0 0 + 10 33 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 34 1 0 0 0 + 13 14 2 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 26 1 0 0 0 + 18 19 1 0 0 0 + 18 27 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 23 24 2 0 0 0 + 23 45 1 0 0 0 + 24 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 26 28 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 51 1 0 0 0 + 27 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 +M END +> <Name> +1-109832 + +> <Family> +B + +> <PC_uM> +0.170000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.160000 + +> <set> +1 + +$$$$ +1-109834 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.0131 -1.3998 1.0093 N 0 0 0 0 0 0 + -5.3538 -2.0272 -0.1429 C 0 0 0 0 0 0 + -4.7898 -1.8377 -1.2791 N 0 0 0 0 0 0 + -3.7007 -0.8613 -1.3750 C 0 0 0 0 0 0 + -3.2316 -0.3240 -0.0937 N 0 0 0 0 0 0 + -3.9892 -0.6075 1.0075 C 0 0 0 0 0 0 + -2.0705 0.4686 -0.0677 C 0 0 0 0 0 0 + -3.6511 -0.0163 2.1768 N 0 0 0 0 0 0 + -6.3635 -2.9140 -0.0646 N 0 0 0 0 0 0 + -0.8245 -0.1050 0.2315 C 0 0 0 0 0 0 + 0.3439 0.6651 0.2695 C 0 0 0 0 0 0 + 0.2658 2.0347 0.0233 C 0 0 0 0 0 0 + -0.9692 2.6245 -0.2547 C 0 0 0 0 0 0 + -2.1282 1.8479 -0.2956 C 0 0 0 0 0 0 + -4.2493 0.2654 -2.2683 C 0 0 0 0 0 0 + -2.5768 -1.6035 -2.1207 C 0 0 0 0 0 0 + 1.4818 -0.0365 0.5599 O 0 0 0 0 0 0 + 2.7138 0.6897 0.5401 C 0 0 0 0 0 0 + 3.8290 -0.2866 0.8290 C 0 0 0 0 0 0 + 4.3424 -1.0997 -0.1966 C 0 0 0 0 0 0 + 5.3757 -2.0090 0.0468 C 0 0 0 0 0 0 + 5.8575 -2.1410 1.3504 C 0 0 0 0 0 0 + 5.3523 -1.3479 2.3836 C 0 0 0 0 0 0 + 4.3422 -0.4229 2.1244 C 0 0 0 0 0 0 + 5.8296 -2.8429 -0.9582 N 0 0 0 0 0 0 + -2.8796 0.6323 2.2694 H 0 0 0 0 0 0 + -4.1903 -0.1970 3.0161 H 0 0 0 0 0 0 + -6.6748 -3.4237 -0.8816 H 0 0 0 0 0 0 + -6.8335 -3.0925 0.8138 H 0 0 0 0 0 0 + -0.7630 -1.1730 0.4353 H 0 0 0 0 0 0 + 1.1408 2.6786 0.0465 H 0 0 0 0 0 0 + -1.0294 3.6965 -0.4360 H 0 0 0 0 0 0 + -3.0818 2.3326 -0.4971 H 0 0 0 0 0 0 + -3.4655 0.9604 -2.5854 H 0 0 0 0 0 0 + -5.0210 0.8418 -1.7445 H 0 0 0 0 0 0 + -4.7077 -0.1390 -3.1790 H 0 0 0 0 0 0 + -1.7593 -0.9358 -2.4124 H 0 0 0 0 0 0 + -2.9534 -2.0704 -3.0392 H 0 0 0 0 0 0 + -2.1571 -2.4042 -1.5003 H 0 0 0 0 0 0 + 2.7065 1.4773 1.3037 H 0 0 0 0 0 0 + 2.8822 1.1457 -0.4438 H 0 0 0 0 0 0 + 3.9267 -1.0162 -1.2004 H 0 0 0 0 0 0 + 6.6368 -2.8671 1.5758 H 0 0 0 0 0 0 + 5.7436 -1.4585 3.3933 H 0 0 0 0 0 0 + 3.9525 0.1841 2.9407 H 0 0 0 0 0 0 + 6.6634 -3.4090 -0.8185 H 0 0 0 0 0 0 + 5.5813 -2.6630 -1.9282 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 28 1 0 0 0 + 9 29 1 0 0 0 + 10 11 1 0 0 0 + 10 30 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 17 18 1 0 0 0 + 18 19 1 0 0 0 + 18 40 1 0 0 0 + 18 41 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 42 1 0 0 0 + 21 22 2 0 0 0 + 21 25 1 0 0 0 + 22 23 1 0 0 0 + 22 43 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 +M END +> <Name> +1-109834 + +> <Family> +B + +> <PC_uM> +1.400000 + +> <TG_uM> +0.270000 + +> <RL_uM> +0.250000 + +> <set> +2 + +$$$$ +1-112529 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -4.9806 -3.2140 -0.2367 N 0 0 0 0 0 0 + -5.0976 -3.6910 -1.4998 C 0 0 0 0 0 0 + -4.4780 -3.2276 -2.5228 N 0 0 0 0 0 0 + -3.5773 -2.0846 -2.3459 C 0 0 0 0 0 0 + -3.3180 -1.7075 -0.9534 N 0 0 0 0 0 0 + -4.1128 -2.2824 -0.0020 C 0 0 0 0 0 0 + -2.3093 -0.7695 -0.6712 C 0 0 0 0 0 0 + -3.9915 -1.8443 1.2726 N 0 0 0 0 0 0 + -5.9324 -4.7332 -1.6721 N 0 0 0 0 0 0 + -1.0248 -1.1988 -0.2993 C 0 0 0 0 0 0 + -0.0193 -0.2825 0.0296 C 0 0 0 0 0 0 + -0.2920 1.0835 -0.0292 C 0 0 0 0 0 0 + -1.5659 1.5260 -0.3887 C 0 0 0 0 0 0 + -2.5695 0.6061 -0.6978 C 0 0 0 0 0 0 + -4.2439 -0.9253 -3.1063 C 0 0 0 0 0 0 + -2.2819 -2.4956 -3.0693 C 0 0 0 0 0 0 + 1.1810 -0.8394 0.3791 O 0 0 0 0 0 0 + 4.0567 -0.0996 2.5458 O 0 0 0 0 0 0 + 5.0263 0.7159 2.0396 C 0 0 0 0 0 0 + 5.6788 1.5007 2.9929 C 0 0 0 0 0 0 + 6.6982 2.3833 2.6172 C 0 0 0 0 0 0 + 7.0704 2.5097 1.2802 C 0 0 0 0 0 0 + 6.4390 1.6975 0.3360 C 0 0 0 0 0 0 + 5.4158 0.8131 0.7066 C 0 0 0 0 0 0 + 8.1200 3.3293 0.9140 N 0 0 0 0 0 0 + 2.0955 0.0138 1.0780 C 0 0 0 0 0 0 + 3.2303 -0.8404 1.6424 C 0 0 0 0 0 0 + -3.3582 -1.1048 1.5488 H 0 0 0 0 0 0 + -4.5686 -2.2397 2.0066 H 0 0 0 0 0 0 + -6.0609 -5.1509 -2.5845 H 0 0 0 0 0 0 + -6.4389 -5.1321 -0.8922 H 0 0 0 0 0 0 + -0.8095 -2.2653 -0.2519 H 0 0 0 0 0 0 + 0.4626 1.8316 0.1978 H 0 0 0 0 0 0 + -1.7805 2.5934 -0.4203 H 0 0 0 0 0 0 + -3.5632 0.9734 -0.9480 H 0 0 0 0 0 0 + -3.5726 -0.0694 -3.2290 H 0 0 0 0 0 0 + -5.1424 -0.5783 -2.5824 H 0 0 0 0 0 0 + -4.5544 -1.2361 -4.1116 H 0 0 0 0 0 0 + -1.5712 -1.6666 -3.1566 H 0 0 0 0 0 0 + -2.4920 -2.8480 -4.0869 H 0 0 0 0 0 0 + -1.7844 -3.3174 -2.5400 H 0 0 0 0 0 0 + 5.3997 1.4286 4.0426 H 0 0 0 0 0 0 + 7.1957 2.9718 3.3864 H 0 0 0 0 0 0 + 6.7372 1.7447 -0.7106 H 0 0 0 0 0 0 + 4.9601 0.2156 -0.0772 H 0 0 0 0 0 0 + 8.3087 3.5150 -0.0682 H 0 0 0 0 0 0 + 8.4883 4.0175 1.5666 H 0 0 0 0 0 0 + 1.5935 0.5284 1.9074 H 0 0 0 0 0 0 + 2.5000 0.7670 0.3923 H 0 0 0 0 0 0 + 2.7891 -1.6561 2.2287 H 0 0 0 0 0 0 + 3.8072 -1.3455 0.8588 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 30 1 0 0 0 + 9 31 1 0 0 0 + 10 11 1 0 0 0 + 10 32 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 26 1 0 0 0 + 18 19 1 0 0 0 + 18 27 1 0 0 0 + 19 20 2 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 20 42 1 0 0 0 + 21 22 2 0 0 0 + 21 43 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 +M END +> <Name> +1-112529 + +> <Family> +B + +> <PC_uM> +0.470000 + +> <TG_uM> +0.011000 + +> <RL_uM> +0.041000 + +> <set> +1 + +$$$$ +1-113220 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -7.7016 -1.7202 0.5927 N 0 0 0 0 0 0 + -7.6770 -2.5944 -0.4436 C 0 0 0 0 0 0 + -6.8650 -2.5343 -1.4356 N 0 0 0 0 0 0 + -5.9017 -1.4277 -1.4854 C 0 0 0 0 0 0 + -5.7295 -0.7117 -0.2151 N 0 0 0 0 0 0 + -6.7421 -0.8565 0.6938 C 0 0 0 0 0 0 + -4.5270 -0.0332 0.0527 C 0 0 0 0 0 0 + -6.7584 -0.0126 1.7516 N 0 0 0 0 0 0 + -8.5811 -3.5913 -0.4084 N 0 0 0 0 0 0 + -3.6515 -0.5164 1.0389 C 0 0 0 0 0 0 + -2.4510 0.1397 1.3287 C 0 0 0 0 0 0 + -2.1016 1.3082 0.6451 C 0 0 0 0 0 0 + -2.9688 1.8004 -0.3360 C 0 0 0 0 0 0 + -4.1690 1.1394 -0.6225 C 0 0 0 0 0 0 + -6.4344 -0.4753 -2.5707 C 0 0 0 0 0 0 + -4.5933 -2.0805 -1.9709 C 0 0 0 0 0 0 + -0.8048 2.0177 0.9498 C 0 0 0 0 0 0 + 0.3540 1.4661 0.1246 C 0 0 0 0 0 0 + 1.6624 2.1806 0.4269 C 0 0 0 0 0 0 + 1.7371 3.1032 1.2356 O 0 0 0 0 0 0 + 2.7089 1.6587 -0.3140 N 0 0 0 0 0 0 + 4.0629 2.0507 -0.3160 C 0 0 0 0 0 0 + 4.9269 1.3427 -1.1660 C 0 0 0 0 0 0 + 6.2881 1.6586 -1.2354 C 0 0 0 0 0 0 + 6.7877 2.6941 -0.4483 C 0 0 0 0 0 0 + 5.9454 3.4102 0.4034 C 0 0 0 0 0 0 + 4.5840 3.0859 0.4666 C 0 0 0 0 0 0 + 8.5038 3.1035 -0.5186 S 0 0 0 0 0 0 + 9.0948 2.8441 0.7893 O 0 0 0 0 0 0 + 8.6412 4.4060 -1.1603 O 0 0 0 0 0 0 + 9.2131 2.0618 -1.5161 F 0 0 0 0 0 0 + -6.0815 0.7309 1.8725 H 0 0 0 0 0 0 + -7.4965 -0.0697 2.4440 H 0 0 0 0 0 0 + -8.6259 -4.2816 -1.1471 H 0 0 0 0 0 0 + -9.2415 -3.6703 0.3546 H 0 0 0 0 0 0 + -3.9011 -1.4231 1.5886 H 0 0 0 0 0 0 + -1.7944 -0.2698 2.0952 H 0 0 0 0 0 0 + -2.7239 2.7113 -0.8812 H 0 0 0 0 0 0 + -4.8325 1.5788 -1.3625 H 0 0 0 0 0 0 + -5.6904 0.2648 -2.8763 H 0 0 0 0 0 0 + -7.3232 0.0639 -2.2225 H 0 0 0 0 0 0 + -6.7225 -1.0275 -3.4737 H 0 0 0 0 0 0 + -3.8198 -1.3429 -2.2090 H 0 0 0 0 0 0 + -4.7621 -2.6721 -2.8792 H 0 0 0 0 0 0 + -4.1903 -2.7623 -1.2127 H 0 0 0 0 0 0 + -0.5860 1.9277 2.0219 H 0 0 0 0 0 0 + -0.9254 3.0931 0.7647 H 0 0 0 0 0 0 + 0.1435 1.5750 -0.9467 H 0 0 0 0 0 0 + 0.4909 0.3967 0.3283 H 0 0 0 0 0 0 + 2.4691 0.8900 -0.9376 H 0 0 0 0 0 0 + 4.5504 0.5314 -1.7879 H 0 0 0 0 0 0 + 6.9364 1.0939 -1.9016 H 0 0 0 0 0 0 + 6.3360 4.2183 1.0189 H 0 0 0 0 0 0 + 3.9602 3.6656 1.1401 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 32 1 0 0 0 + 8 33 1 0 0 0 + 9 34 1 0 0 0 + 9 35 1 0 0 0 + 10 11 1 0 0 0 + 10 36 1 0 0 0 + 11 12 2 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 17 1 0 0 0 + 13 14 2 0 0 0 + 13 38 1 0 0 0 + 14 39 1 0 0 0 + 15 40 1 0 0 0 + 15 41 1 0 0 0 + 15 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 17 18 1 0 0 0 + 17 46 1 0 0 0 + 17 47 1 0 0 0 + 18 19 1 0 0 0 + 18 48 1 0 0 0 + 18 49 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 21 22 1 0 0 0 + 21 50 1 0 0 0 + 22 23 2 0 0 0 + 22 27 1 0 0 0 + 23 24 1 0 0 0 + 23 51 1 0 0 0 + 24 25 2 0 0 0 + 24 52 1 0 0 0 + 25 26 1 0 0 0 + 25 28 1 0 0 0 + 26 27 2 0 0 0 + 26 53 1 0 0 0 + 27 54 1 0 0 0 + 28 29 2 0 0 0 + 28 30 2 0 0 0 + 28 31 1 0 0 0 +M END +> <Name> +1-113220 + +> <Family> +B + +> <PC_uM> +0.590000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.003100 + +> <set> +2 + +$$$$ +1-115928 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 33 0 0 0 0 0 0 0 0999 V2000 + -2.7448 -1.4599 1.1163 N 0 0 0 0 0 0 + -2.9948 -2.1629 -0.0155 C 0 0 0 0 0 0 + -2.4503 -1.9392 -1.1552 N 0 0 0 0 0 0 + -1.4978 -0.8305 -1.2770 C 0 0 0 0 0 0 + -1.0570 -0.2530 -0.0015 N 0 0 0 0 0 0 + -1.8005 -0.5747 1.1001 C 0 0 0 0 0 0 + 0.1286 0.5023 0.0457 C 0 0 0 0 0 0 + -1.5440 0.0965 2.2469 N 0 0 0 0 0 0 + -3.8847 -3.1676 0.0881 N 0 0 0 0 0 0 + 1.2921 -0.0495 0.6096 C 0 0 0 0 0 0 + 2.4831 0.6848 0.6706 C 0 0 0 0 0 0 + 2.5175 1.9894 0.1725 C 0 0 0 0 0 0 + 1.3670 2.5557 -0.3746 C 0 0 0 0 0 0 + 0.1820 1.8177 -0.4326 C 0 0 0 0 0 0 + -2.2179 0.2288 -2.1291 C 0 0 0 0 0 0 + -0.3204 -1.4191 -2.0775 C 0 0 0 0 0 0 + 3.6610 0.0995 1.2432 C 0 0 0 0 0 0 + 4.6170 -0.3759 1.7072 N 0 0 0 0 0 0 + -0.8913 0.8683 2.3016 H 0 0 0 0 0 0 + -2.0810 -0.0979 3.0846 H 0 0 0 0 0 0 + -4.1244 -3.7366 -0.7138 H 0 0 0 0 0 0 + -4.3355 -3.3764 0.9698 H 0 0 0 0 0 0 + 1.2647 -1.0665 0.9996 H 0 0 0 0 0 0 + 3.4342 2.5758 0.2137 H 0 0 0 0 0 0 + 1.3890 3.5773 -0.7502 H 0 0 0 0 0 0 + -0.7085 2.2968 -0.8338 H 0 0 0 0 0 0 + -1.5349 1.0011 -2.4942 H 0 0 0 0 0 0 + -3.0125 0.7218 -1.5571 H 0 0 0 0 0 0 + -2.6855 -0.2245 -3.0118 H 0 0 0 0 0 0 + 0.4028 -0.6543 -2.3802 H 0 0 0 0 0 0 + -0.6724 -1.9092 -2.9935 H 0 0 0 0 0 0 + 0.2126 -2.1770 -1.4910 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 19 1 0 0 0 + 8 20 1 0 0 0 + 9 21 1 0 0 0 + 9 22 1 0 0 0 + 10 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 18 3 0 0 0 +M END +> <Name> +1-115928 + +> <Family> +B + +> <PC_uM> +1.600000 + +> <TG_uM> +0.170000 + +> <RL_uM> +0.220000 + +> <set> +1 + +$$$$ +1-118213 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 52 54 0 0 0 0 0 0 0 0999 V2000 + -6.9837 -1.8604 1.5730 N 0 0 0 0 0 0 + -7.4941 -2.1934 0.3626 C 0 0 0 0 0 0 + -6.9640 -1.8976 -0.7667 N 0 0 0 0 0 0 + -5.7165 -1.1286 -0.7876 C 0 0 0 0 0 0 + -5.1287 -0.8512 0.5275 N 0 0 0 0 0 0 + -5.8543 -1.2296 1.6217 C 0 0 0 0 0 0 + -3.9147 -0.1456 0.5946 C 0 0 0 0 0 0 + -5.3576 -0.9311 2.8446 N 0 0 0 0 0 0 + -8.6464 -2.8893 0.3706 N 0 0 0 0 0 0 + -2.6889 -0.8241 0.5810 C 0 0 0 0 0 0 + -1.4743 -0.1299 0.6569 C 0 0 0 0 0 0 + -1.4684 1.2600 0.7602 C 0 0 0 0 0 0 + -2.6851 1.9433 0.8028 C 0 0 0 0 0 0 + -3.8963 1.2484 0.7244 C 0 0 0 0 0 0 + -6.0701 0.1804 -1.5171 C 0 0 0 0 0 0 + -4.7600 -1.9587 -1.6621 C 0 0 0 0 0 0 + 0.9041 1.4215 0.6465 C 0 0 0 0 0 0 + 2.0376 2.4586 0.6592 C 0 0 0 0 0 0 + 1.8427 3.6425 0.9377 O 0 0 0 0 0 0 + 3.2610 1.8942 0.3249 N 0 0 0 0 0 0 + 4.5186 2.5245 0.2217 C 0 0 0 0 0 0 + 5.6015 1.7212 -0.1600 C 0 0 0 0 0 0 + 6.8762 2.2821 -0.2863 C 0 0 0 0 0 0 + 7.0954 3.6366 -0.0369 C 0 0 0 0 0 0 + 6.0206 4.4360 0.3439 C 0 0 0 0 0 0 + 4.7400 3.8828 0.4724 C 0 0 0 0 0 0 + -0.3596 2.0558 0.8395 O 0 0 0 0 0 0 + 8.2330 1.2666 -0.7764 S 0 0 0 0 0 0 + 9.1496 1.1462 0.3517 O 0 0 0 0 0 0 + 8.7014 1.7206 -2.0807 O 0 0 0 0 0 0 + 7.6685 -0.2177 -1.0237 F 0 0 0 0 0 0 + -4.4742 -0.4575 2.9857 H 0 0 0 0 0 0 + -5.8637 -1.1981 3.6814 H 0 0 0 0 0 0 + -9.0906 -3.1723 -0.4935 H 0 0 0 0 0 0 + -9.0995 -3.1385 1.2407 H 0 0 0 0 0 0 + -2.6696 -1.9110 0.5156 H 0 0 0 0 0 0 + -0.5576 -0.7128 0.6398 H 0 0 0 0 0 0 + -2.6984 3.0279 0.8961 H 0 0 0 0 0 0 + -4.8299 1.8065 0.7678 H 0 0 0 0 0 0 + -5.1812 0.7697 -1.7650 H 0 0 0 0 0 0 + -6.7305 0.8050 -0.9042 H 0 0 0 0 0 0 + -6.5958 -0.0210 -2.4585 H 0 0 0 0 0 0 + -3.8498 -1.4076 -1.9206 H 0 0 0 0 0 0 + -5.2373 -2.2477 -2.6065 H 0 0 0 0 0 0 + -4.4652 -2.8833 -1.1520 H 0 0 0 0 0 0 + 1.1001 0.7141 1.4611 H 0 0 0 0 0 0 + 0.9279 0.9116 -0.3242 H 0 0 0 0 0 0 + 3.2463 0.8964 0.1207 H 0 0 0 0 0 0 + 5.4556 0.6621 -0.3617 H 0 0 0 0 0 0 + 8.0880 4.0700 -0.1374 H 0 0 0 0 0 0 + 6.1746 5.4957 0.5417 H 0 0 0 0 0 0 + 3.9365 4.5485 0.7727 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 32 1 0 0 0 + 8 33 1 0 0 0 + 9 34 1 0 0 0 + 9 35 1 0 0 0 + 10 11 1 0 0 0 + 10 36 1 0 0 0 + 11 12 2 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 38 1 0 0 0 + 14 39 1 0 0 0 + 15 40 1 0 0 0 + 15 41 1 0 0 0 + 15 42 1 0 0 0 + 16 43 1 0 0 0 + 16 44 1 0 0 0 + 16 45 1 0 0 0 + 17 18 1 0 0 0 + 17 27 1 0 0 0 + 17 46 1 0 0 0 + 17 47 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 20 21 1 0 0 0 + 20 48 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 49 1 0 0 0 + 23 24 2 0 0 0 + 23 28 1 0 0 0 + 24 25 1 0 0 0 + 24 50 1 0 0 0 + 25 26 2 0 0 0 + 25 51 1 0 0 0 + 26 52 1 0 0 0 + 28 29 2 0 0 0 + 28 30 2 0 0 0 + 28 31 1 0 0 0 +M END +> <Name> +1-118213 + +> <Family> +B + +> <PC_uM> +1.000000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.074000 + +> <set> +1 + +$$$$ +1-122059 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 56 58 0 0 0 0 0 0 0 0999 V2000 + -5.6304 -0.3802 -0.9698 N 0 0 0 0 0 0 + -6.4352 -0.3443 -2.0599 C 0 0 0 0 0 0 + -6.0826 0.0936 -3.2131 N 0 0 0 0 0 0 + -4.7296 0.6349 -3.3718 C 0 0 0 0 0 0 + -3.7875 0.2969 -2.2852 N 0 0 0 0 0 0 + -4.3736 -0.0972 -1.1090 C 0 0 0 0 0 0 + -2.4633 0.7797 -2.4018 C 0 0 0 0 0 0 + -3.5960 -0.2190 -0.0073 N 0 0 0 0 0 0 + -7.6850 -0.8142 -1.8993 N 0 0 0 0 0 0 + -1.5594 0.2150 -3.3144 C 0 0 0 0 0 0 + -0.2885 0.7614 -3.5142 C 0 0 0 0 0 0 + 0.1346 1.8363 -2.7280 C 0 0 0 0 0 0 + -0.7443 2.4060 -1.8063 C 0 0 0 0 0 0 + -2.0257 1.8777 -1.6419 C 0 0 0 0 0 0 + -4.9122 2.1616 -3.4639 C 0 0 0 0 0 0 + -4.2761 0.0972 -4.7395 C 0 0 0 0 0 0 + 3.5221 0.7895 -0.2269 N 0 0 0 0 0 0 + 5.1356 -0.2547 1.6358 C 0 0 0 0 0 0 + 4.9569 -1.5328 2.1757 C 0 0 0 0 0 0 + 6.0675 -2.3734 2.2833 C 0 0 0 0 0 0 + 7.3396 -1.9493 1.8811 C 0 0 0 0 0 0 + 7.5037 -0.6689 1.3487 C 0 0 0 0 0 0 + 6.4025 0.1801 1.2209 C 0 0 0 0 0 0 + 5.8766 -3.9994 2.9472 S 0 0 0 0 0 0 + 6.7256 -4.1193 4.1253 O 0 0 0 0 0 0 + 5.9723 -4.9552 1.8489 O 0 0 0 0 0 0 + 4.3709 -4.1249 3.4960 F 0 0 0 0 0 0 + 0.6806 0.1130 -4.7918 Cl 0 0 0 0 0 0 + 3.7523 0.8423 1.4454 S 0 0 0 0 0 0 + 2.5850 0.2434 2.0701 O 0 0 0 0 0 0 + 4.1687 2.1854 1.8026 O 0 0 0 0 0 0 + 1.3661 2.4268 -2.8422 O 0 0 0 0 0 0 + 2.4158 1.6202 -2.2738 C 0 0 0 0 0 0 + 2.3452 1.5249 -0.7432 C 0 0 0 0 0 0 + -2.5875 -0.1608 -0.0297 H 0 0 0 0 0 0 + -4.0184 -0.4825 0.8789 H 0 0 0 0 0 0 + -8.3397 -0.8384 -2.6719 H 0 0 0 0 0 0 + -8.0022 -1.1586 -1.0007 H 0 0 0 0 0 0 + -1.8514 -0.6546 -3.8978 H 0 0 0 0 0 0 + -0.4313 3.2630 -1.2131 H 0 0 0 0 0 0 + -2.6940 2.3491 -0.9226 H 0 0 0 0 0 0 + -3.9775 2.6771 -3.7079 H 0 0 0 0 0 0 + -5.2823 2.5679 -2.5165 H 0 0 0 0 0 0 + -5.6430 2.4231 -4.2373 H 0 0 0 0 0 0 + -3.4127 0.6372 -5.1411 H 0 0 0 0 0 0 + -5.0670 0.1945 -5.4927 H 0 0 0 0 0 0 + -4.0219 -0.9684 -4.6794 H 0 0 0 0 0 0 + 3.5465 -0.1842 -0.5517 H 0 0 0 0 0 0 + 3.9733 -1.8703 2.4931 H 0 0 0 0 0 0 + 8.1967 -2.6123 1.9747 H 0 0 0 0 0 0 + 8.4872 -0.3299 1.0302 H 0 0 0 0 0 0 + 6.5354 1.1714 0.7919 H 0 0 0 0 0 0 + 3.3574 2.1029 -2.5633 H 0 0 0 0 0 0 + 2.4417 0.6190 -2.7180 H 0 0 0 0 0 0 + 2.3006 2.5344 -0.3211 H 0 0 0 0 0 0 + 1.4379 0.9905 -0.4441 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 35 1 0 0 0 + 8 36 1 0 0 0 + 9 37 1 0 0 0 + 9 38 1 0 0 0 + 10 11 1 0 0 0 + 10 39 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 40 1 0 0 0 + 14 41 1 0 0 0 + 15 42 1 0 0 0 + 15 43 1 0 0 0 + 15 44 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 16 47 1 0 0 0 + 17 29 1 0 0 0 + 17 34 1 0 0 0 + 17 48 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 18 29 1 0 0 0 + 19 20 1 0 0 0 + 19 49 1 0 0 0 + 20 21 2 0 0 0 + 20 24 1 0 0 0 + 21 22 1 0 0 0 + 21 50 1 0 0 0 + 22 23 2 0 0 0 + 22 51 1 0 0 0 + 23 52 1 0 0 0 + 24 25 2 0 0 0 + 24 26 2 0 0 0 + 24 27 1 0 0 0 + 29 30 2 0 0 0 + 29 31 2 0 0 0 + 32 33 1 0 0 0 + 33 34 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 34 55 1 0 0 0 + 34 56 1 0 0 0 +M END +> <Name> +1-122059 + +> <Family> +B + +> <PC_uM> +0.340000 + +> <TG_uM> +N/A + +> <RL_uM> +0.027000 + +> <set> +2 + +$$$$ +1-127153 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -4.7314 -2.9359 -0.3438 N 0 0 0 0 0 0 + -5.1592 -3.4762 -1.5105 C 0 0 0 0 0 0 + -4.6248 -3.2694 -2.6576 N 0 0 0 0 0 0 + -3.4680 -2.3740 -2.7519 C 0 0 0 0 0 0 + -2.9461 -1.8891 -1.4701 N 0 0 0 0 0 0 + -3.6709 -2.1933 -0.3525 C 0 0 0 0 0 0 + -1.8033 -1.0693 -1.4664 C 0 0 0 0 0 0 + -3.2511 -1.6889 0.8311 N 0 0 0 0 0 0 + -6.2281 -4.2909 -1.4348 N 0 0 0 0 0 0 + -0.5228 -1.6277 -1.3603 C 0 0 0 0 0 0 + 0.6158 -0.8164 -1.3375 C 0 0 0 0 0 0 + 0.4967 0.5763 -1.4067 C 0 0 0 0 0 0 + -0.7810 1.1410 -1.4938 C 0 0 0 0 0 0 + -1.9170 0.3264 -1.5176 C 0 0 0 0 0 0 + -3.9435 -1.2012 -3.6284 C 0 0 0 0 0 0 + -2.4076 -3.1861 -3.5166 C 0 0 0 0 0 0 + 3.6939 2.9264 2.4556 C 0 0 0 0 0 0 + 4.9790 2.3675 2.4869 C 0 0 0 0 0 0 + 6.1084 3.1879 2.5036 C 0 0 0 0 0 0 + 5.9647 4.5740 2.4905 C 0 0 0 0 0 0 + 4.6918 5.1406 2.4611 C 0 0 0 0 0 0 + 3.5612 4.3216 2.4441 C 0 0 0 0 0 0 + 1.7236 1.4556 -1.3765 C 0 0 0 0 0 0 + 1.9167 2.2101 -0.0556 C 0 0 0 0 0 0 + 2.2700 1.2841 1.1154 C 0 0 0 0 0 0 + 2.4718 2.0393 2.4348 C 0 0 0 0 0 0 + -2.4212 -1.1171 0.9271 H 0 0 0 0 0 0 + -3.7591 -1.8936 1.6841 H 0 0 0 0 0 0 + -6.6064 -4.7334 -2.2627 H 0 0 0 0 0 0 + -6.6777 -4.4805 -0.5481 H 0 0 0 0 0 0 + -0.4024 -2.7073 -1.2882 H 0 0 0 0 0 0 + 1.5965 -1.2835 -1.2567 H 0 0 0 0 0 0 + -0.9032 2.2224 -1.5411 H 0 0 0 0 0 0 + -2.8994 0.7925 -1.5718 H 0 0 0 0 0 0 + -3.1173 -0.5505 -3.9330 H 0 0 0 0 0 0 + -4.6799 -0.5871 -3.0967 H 0 0 0 0 0 0 + -4.4238 -1.5622 -4.5461 H 0 0 0 0 0 0 + -1.5546 -2.5717 -3.8229 H 0 0 0 0 0 0 + -2.8287 -3.6263 -4.4289 H 0 0 0 0 0 0 + -2.0296 -4.0128 -2.9036 H 0 0 0 0 0 0 + 5.1083 1.2858 2.4994 H 0 0 0 0 0 0 + 7.1022 2.7441 2.5272 H 0 0 0 0 0 0 + 6.8455 5.2133 2.5032 H 0 0 0 0 0 0 + 4.5784 6.2233 2.4507 H 0 0 0 0 0 0 + 2.5741 4.7818 2.4184 H 0 0 0 0 0 0 + 1.6400 2.1828 -2.1946 H 0 0 0 0 0 0 + 2.6194 0.8620 -1.5986 H 0 0 0 0 0 0 + 1.0167 2.7871 0.1895 H 0 0 0 0 0 0 + 2.7270 2.9338 -0.2026 H 0 0 0 0 0 0 + 3.1663 0.7027 0.8679 H 0 0 0 0 0 0 + 1.4572 0.5640 1.2662 H 0 0 0 0 0 0 + 1.5738 2.6270 2.6635 H 0 0 0 0 0 0 + 2.5671 1.3125 3.2519 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 29 1 0 0 0 + 9 30 1 0 0 0 + 10 11 1 0 0 0 + 10 31 1 0 0 0 + 11 12 2 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 17 26 1 0 0 0 + 18 19 1 0 0 0 + 18 41 1 0 0 0 + 19 20 2 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 24 25 1 0 0 0 + 24 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 1 0 0 0 + 25 50 1 0 0 0 + 25 51 1 0 0 0 + 26 52 1 0 0 0 + 26 53 1 0 0 0 +M END +> <Name> +1-127153 + +> <Family> +B + +> <PC_uM> +0.310000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.020000 + +> <set> +1 + +$$$$ +1-127752 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -3.2821 -1.3862 2.1953 N 0 0 0 0 0 0 + -3.7667 -1.6059 0.9485 C 0 0 0 0 0 0 + -3.1376 -1.3533 -0.1409 N 0 0 0 0 0 0 + -1.7787 -0.8063 -0.0601 C 0 0 0 0 0 0 + -1.3766 -0.3510 1.2751 N 0 0 0 0 0 0 + -2.1539 -0.7629 2.3207 C 0 0 0 0 0 0 + -0.2825 0.5227 1.4046 C 0 0 0 0 0 0 + -1.7011 -0.5246 3.5734 N 0 0 0 0 0 0 + -5.0045 -2.1292 0.8712 N 0 0 0 0 0 0 + 1.0383 0.0650 1.3070 C 0 0 0 0 0 0 + 2.1272 0.9441 1.4226 C 0 0 0 0 0 0 + 1.8838 2.3030 1.6522 C 0 0 0 0 0 0 + 0.5771 2.7707 1.7763 C 0 0 0 0 0 0 + -0.4960 1.8858 1.6585 C 0 0 0 0 0 0 + -1.7631 0.3413 -1.0877 C 0 0 0 0 0 0 + -0.8597 -1.9405 -0.5444 C 0 0 0 0 0 0 + 3.5081 -0.1649 -1.2069 C 0 0 0 0 0 0 + 2.6325 0.4229 -2.1307 C 0 0 0 0 0 0 + 2.0463 -0.3451 -3.1389 C 0 0 0 0 0 0 + 2.3265 -1.7071 -3.2315 C 0 0 0 0 0 0 + 3.1922 -2.3027 -2.3157 C 0 0 0 0 0 0 + 3.7808 -1.5362 -1.3081 C 0 0 0 0 0 0 + 3.5418 0.4306 1.2793 C 0 0 0 0 0 0 + 4.1420 0.6658 -0.1134 C 0 0 0 0 0 0 + -0.8102 -0.0823 3.7632 H 0 0 0 0 0 0 + -2.2387 -0.8225 4.3795 H 0 0 0 0 0 0 + -5.4337 -2.3243 -0.0241 H 0 0 0 0 0 0 + -5.5330 -2.3449 1.7072 H 0 0 0 0 0 0 + 1.2312 -0.9946 1.1496 H 0 0 0 0 0 0 + 2.7119 3.0051 1.7416 H 0 0 0 0 0 0 + 0.3918 3.8268 1.9630 H 0 0 0 0 0 0 + -1.5111 2.2678 1.7573 H 0 0 0 0 0 0 + -0.7584 0.7471 -1.2460 H 0 0 0 0 0 0 + -2.4141 1.1632 -0.7670 H 0 0 0 0 0 0 + -2.1302 0.0013 -2.0641 H 0 0 0 0 0 0 + 0.1538 -1.5896 -0.7547 H 0 0 0 0 0 0 + -1.2395 -2.3902 -1.4701 H 0 0 0 0 0 0 + -0.7923 -2.7403 0.2022 H 0 0 0 0 0 0 + 2.3988 1.4850 -2.0683 H 0 0 0 0 0 0 + 1.3692 0.1213 -3.8522 H 0 0 0 0 0 0 + 1.8689 -2.3053 -4.0171 H 0 0 0 0 0 0 + 3.4116 -3.3666 -2.3871 H 0 0 0 0 0 0 + 4.4568 -2.0162 -0.6014 H 0 0 0 0 0 0 + 3.5782 -0.6343 1.5415 H 0 0 0 0 0 0 + 4.1673 0.9387 2.0250 H 0 0 0 0 0 0 + 4.0871 1.7299 -0.3756 H 0 0 0 0 0 0 + 5.2122 0.4235 -0.0837 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 27 1 0 0 0 + 9 28 1 0 0 0 + 10 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 2 0 0 0 + 11 23 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 17 24 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 19 20 2 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 20 41 1 0 0 0 + 21 22 2 0 0 0 + 21 42 1 0 0 0 + 22 43 1 0 0 0 + 23 24 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 +M END +> <Name> +1-127752 + +> <Family> +B + +> <PC_uM> +0.430000 + +> <TG_uM> +0.010000 + +> <RL_uM> +0.041000 + +> <set> +2 + +$$$$ +1-127753 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -3.3835 -1.5964 -0.5315 N 0 0 0 0 0 0 + -3.6706 -2.2793 -1.6667 C 0 0 0 0 0 0 + -3.0594 -2.1381 -2.7855 N 0 0 0 0 0 0 + -1.9749 -1.1555 -2.8794 C 0 0 0 0 0 0 + -1.5470 -0.5799 -1.6006 N 0 0 0 0 0 0 + -2.3540 -0.8113 -0.5225 C 0 0 0 0 0 0 + -0.3374 0.1338 -1.5386 C 0 0 0 0 0 0 + -2.0686 -0.1615 0.6298 N 0 0 0 0 0 0 + -4.6774 -3.1696 -1.5905 N 0 0 0 0 0 0 + 0.8204 -0.4805 -1.0390 C 0 0 0 0 0 0 + 2.0299 0.2161 -0.9630 C 0 0 0 0 0 0 + 2.1059 1.5505 -1.3763 C 0 0 0 0 0 0 + 0.9493 2.1760 -1.8564 C 0 0 0 0 0 0 + -0.2584 1.4749 -1.9321 C 0 0 0 0 0 0 + -2.5082 -0.0573 -3.8159 C 0 0 0 0 0 0 + -0.8269 -1.9096 -3.5761 C 0 0 0 0 0 0 + 3.6375 2.5265 1.2509 C 0 0 0 0 0 0 + 2.5316 2.3429 2.0919 C 0 0 0 0 0 0 + 2.6694 1.6642 3.3040 C 0 0 0 0 0 0 + 3.9122 1.1625 3.6863 C 0 0 0 0 0 0 + 5.0181 1.3373 2.8563 C 0 0 0 0 0 0 + 4.8823 2.0149 1.6435 C 0 0 0 0 0 0 + 3.4077 2.3132 -1.2815 C 0 0 0 0 0 0 + 3.4883 3.2498 -0.0686 C 0 0 0 0 0 0 + -1.2939 0.4836 0.7235 H 0 0 0 0 0 0 + -2.6442 -0.2991 1.4526 H 0 0 0 0 0 0 + -4.9507 -3.7181 -2.3959 H 0 0 0 0 0 0 + -5.1845 -3.3109 -0.7261 H 0 0 0 0 0 0 + 0.7848 -1.5160 -0.7043 H 0 0 0 0 0 0 + 2.9099 -0.2901 -0.5683 H 0 0 0 0 0 0 + 0.9769 3.2190 -2.1696 H 0 0 0 0 0 0 + -1.1449 1.9975 -2.2859 H 0 0 0 0 0 0 + -1.7186 0.6248 -4.1455 H 0 0 0 0 0 0 + -3.2857 0.5375 -3.3225 H 0 0 0 0 0 0 + -2.9541 -0.4901 -4.7198 H 0 0 0 0 0 0 + -0.0029 -1.2455 -3.8582 H 0 0 0 0 0 0 + -1.1755 -2.3977 -4.4945 H 0 0 0 0 0 0 + -0.4229 -2.6952 -2.9266 H 0 0 0 0 0 0 + 1.5519 2.7222 1.8036 H 0 0 0 0 0 0 + 1.8041 1.5247 3.9497 H 0 0 0 0 0 0 + 4.0186 0.6329 4.6313 H 0 0 0 0 0 0 + 5.9888 0.9440 3.1533 H 0 0 0 0 0 0 + 5.7557 2.1414 1.0046 H 0 0 0 0 0 0 + 3.5176 2.9093 -2.1970 H 0 0 0 0 0 0 + 4.2510 1.6107 -1.2842 H 0 0 0 0 0 0 + 4.3548 3.9130 -0.1904 H 0 0 0 0 0 0 + 2.6135 3.9116 -0.0325 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 27 1 0 0 0 + 9 28 1 0 0 0 + 10 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 2 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 17 24 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 19 20 2 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 20 41 1 0 0 0 + 21 22 2 0 0 0 + 21 42 1 0 0 0 + 22 43 1 0 0 0 + 23 24 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 +M END +> <Name> +1-127753 + +> <Family> +B + +> <PC_uM> +0.570000 + +> <TG_uM> +0.012000 + +> <RL_uM> +0.029000 + +> <set> +1 + +$$$$ +1-127754 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -4.9970 -1.4141 -0.5036 N 0 0 0 0 0 0 + -5.6154 -2.1242 -1.4783 C 0 0 0 0 0 0 + -5.3490 -2.0436 -2.7299 N 0 0 0 0 0 0 + -4.2888 -1.1335 -3.1729 C 0 0 0 0 0 0 + -3.7251 -0.2744 -2.1264 N 0 0 0 0 0 0 + -4.1108 -0.5329 -0.8413 C 0 0 0 0 0 0 + -2.7445 0.6710 -2.4781 C 0 0 0 0 0 0 + -3.5328 0.1846 0.1498 N 0 0 0 0 0 0 + -6.5819 -2.9715 -1.0780 N 0 0 0 0 0 0 + -1.3789 0.3516 -2.4133 C 0 0 0 0 0 0 + -0.3930 1.2921 -2.7507 C 0 0 0 0 0 0 + -0.7866 2.5758 -3.1453 C 0 0 0 0 0 0 + -2.1378 2.9142 -3.1936 C 0 0 0 0 0 0 + -3.1083 1.9697 -2.8566 C 0 0 0 0 0 0 + -4.9337 -0.3009 -4.2951 C 0 0 0 0 0 0 + -3.2045 -2.0467 -3.7735 C 0 0 0 0 0 0 + 4.4441 1.5900 1.8063 C 0 0 0 0 0 0 + 5.7773 1.2356 1.5786 C 0 0 0 0 0 0 + 6.6556 1.0449 2.6470 C 0 0 0 0 0 0 + 6.2042 1.2095 3.9539 C 0 0 0 0 0 0 + 4.8770 1.5646 4.1886 C 0 0 0 0 0 0 + 3.9971 1.7554 3.1178 C 0 0 0 0 0 0 + 3.6924 1.7441 0.6750 O 0 0 0 0 0 0 + 2.3105 2.0739 0.8494 C 0 0 0 0 0 0 + 1.6524 2.1763 -0.5272 C 0 0 0 0 0 0 + 1.6197 0.8258 -1.2544 C 0 0 0 0 0 0 + 1.0696 0.9263 -2.6813 C 0 0 0 0 0 0 + -2.8555 0.9178 -0.0187 H 0 0 0 0 0 0 + -3.7954 0.0261 1.1159 H 0 0 0 0 0 0 + -7.0923 -3.5344 -1.7463 H 0 0 0 0 0 0 + -6.8214 -3.0634 -0.0991 H 0 0 0 0 0 0 + -1.0799 -0.6461 -2.0935 H 0 0 0 0 0 0 + -0.0419 3.3258 -3.4093 H 0 0 0 0 0 0 + -2.4369 3.9178 -3.4905 H 0 0 0 0 0 0 + -4.1580 2.2564 -2.8871 H 0 0 0 0 0 0 + -4.1980 0.2930 -4.8474 H 0 0 0 0 0 0 + -5.6899 0.3825 -3.8913 H 0 0 0 0 0 0 + -5.4376 -0.9454 -5.0258 H 0 0 0 0 0 0 + -2.4362 -1.4799 -4.3094 H 0 0 0 0 0 0 + -3.6373 -2.7578 -4.4877 H 0 0 0 0 0 0 + -2.7079 -2.6336 -2.9916 H 0 0 0 0 0 0 + 6.1398 1.1049 0.5602 H 0 0 0 0 0 0 + 7.6910 0.7678 2.4576 H 0 0 0 0 0 0 + 6.8858 1.0611 4.7896 H 0 0 0 0 0 0 + 4.5229 1.6942 5.2102 H 0 0 0 0 0 0 + 2.9718 2.0333 3.3466 H 0 0 0 0 0 0 + 2.2243 3.0452 1.3508 H 0 0 0 0 0 0 + 1.8042 1.3026 1.4420 H 0 0 0 0 0 0 + 2.2071 2.8980 -1.1389 H 0 0 0 0 0 0 + 0.6332 2.5575 -0.4001 H 0 0 0 0 0 0 + 1.0313 0.1090 -0.6687 H 0 0 0 0 0 0 + 2.6376 0.4220 -1.3153 H 0 0 0 0 0 0 + 1.6654 1.6456 -3.2574 H 0 0 0 0 0 0 + 1.2042 -0.0396 -3.1854 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 30 1 0 0 0 + 9 31 1 0 0 0 + 10 11 1 0 0 0 + 10 32 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 42 1 0 0 0 + 19 20 2 0 0 0 + 19 43 1 0 0 0 + 20 21 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 45 1 0 0 0 + 22 46 1 0 0 0 + 23 24 1 0 0 0 + 24 25 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 27 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 +M END +> <Name> +1-127754 + +> <Family> +B + +> <PC_uM> +0.270000 + +> <TG_uM> +0.004600 + +> <RL_uM> +0.005400 + +> <set> +1 + +$$$$ +1-128189 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 33 34 0 0 0 0 0 0 0 0999 V2000 + -2.6266 -1.4127 0.9309 N 0 0 0 0 0 0 + -2.8395 -2.1414 -0.1923 C 0 0 0 0 0 0 + -2.2496 -1.9507 -1.3153 N 0 0 0 0 0 0 + -1.2820 -0.8541 -1.4271 C 0 0 0 0 0 0 + -0.8917 -0.2420 -0.1522 N 0 0 0 0 0 0 + -1.6763 -0.5335 0.9288 C 0 0 0 0 0 0 + 0.2833 0.5263 -0.0863 C 0 0 0 0 0 0 + -1.4602 0.1634 2.0685 N 0 0 0 0 0 0 + -3.7421 -3.1357 -0.0988 N 0 0 0 0 0 0 + 1.4381 0.0012 0.5114 C 0 0 0 0 0 0 + 2.6176 0.7520 0.5852 C 0 0 0 0 0 0 + 2.6774 2.0402 0.0547 C 0 0 0 0 0 0 + 1.5178 2.5849 -0.4972 C 0 0 0 0 0 0 + 0.3361 1.8360 -0.5738 C 0 0 0 0 0 0 + -1.9546 0.1849 -2.3408 C 0 0 0 0 0 0 + -0.0765 -1.4761 -2.1573 C 0 0 0 0 0 0 + 3.8212 2.8043 0.1861 N 0 0 0 0 0 0 + -0.7736 0.9039 2.1421 H 0 0 0 0 0 0 + -2.0250 -0.0117 2.8919 H 0 0 0 0 0 0 + -3.9547 -3.7231 -0.8950 H 0 0 0 0 0 0 + -4.2298 -3.3179 0.7691 H 0 0 0 0 0 0 + 1.4266 -1.0057 0.9257 H 0 0 0 0 0 0 + 3.4921 0.3132 1.0623 H 0 0 0 0 0 0 + 1.5179 3.6062 -0.8743 H 0 0 0 0 0 0 + -0.5498 2.3059 -0.9950 H 0 0 0 0 0 0 + -1.2495 0.9420 -2.6962 H 0 0 0 0 0 0 + -2.7701 0.6996 -1.8193 H 0 0 0 0 0 0 + -2.3859 -0.2904 -3.2303 H 0 0 0 0 0 0 + 0.6667 -0.7266 -2.4497 H 0 0 0 0 0 0 + -0.3926 -1.9899 -3.0734 H 0 0 0 0 0 0 + 0.4228 -2.2206 -1.5258 H 0 0 0 0 0 0 + 3.9100 3.6852 -0.3152 H 0 0 0 0 0 0 + 4.6989 2.3704 0.4628 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 18 1 0 0 0 + 8 19 1 0 0 0 + 9 20 1 0 0 0 + 9 21 1 0 0 0 + 10 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 2 0 0 0 + 11 23 1 0 0 0 + 12 13 1 0 0 0 + 12 17 1 0 0 0 + 13 14 2 0 0 0 + 13 24 1 0 0 0 + 14 25 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 +M END +> <Name> +1-128189 + +> <Family> +B + +> <PC_uM> +70.900000 + +> <TG_uM> +1.440000 + +> <RL_uM> +26.000000 + +> <set> +1 + +$$$$ +1-132275 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -6.7011 -1.5497 0.7996 N 0 0 0 0 0 0 + -6.6897 -2.3923 -0.2631 C 0 0 0 0 0 0 + -5.8826 -2.3074 -1.2577 N 0 0 0 0 0 0 + -4.9136 -1.2048 -1.2767 C 0 0 0 0 0 0 + -4.7056 -0.5590 0.0267 N 0 0 0 0 0 0 + -5.7239 -0.7105 0.9296 C 0 0 0 0 0 0 + -3.4711 0.0430 0.3316 C 0 0 0 0 0 0 + -5.7224 0.1012 2.0120 N 0 0 0 0 0 0 + -7.6018 -3.3817 -0.2529 N 0 0 0 0 0 0 + -2.6511 -0.5047 1.3348 C 0 0 0 0 0 0 + -1.4211 0.0749 1.6567 C 0 0 0 0 0 0 + -0.9864 1.2117 0.9726 C 0 0 0 0 0 0 + -1.8000 1.7878 -0.0018 C 0 0 0 0 0 0 + -3.0299 1.2025 -0.3208 C 0 0 0 0 0 0 + -5.4692 -0.1902 -2.2922 C 0 0 0 0 0 0 + -3.6244 -1.8378 -1.8338 C 0 0 0 0 0 0 + 1.2001 1.5469 0.3266 C 0 0 0 0 0 0 + 2.5371 2.1916 0.7209 C 0 0 0 0 0 0 + 2.6622 2.8823 1.7326 O 0 0 0 0 0 0 + 3.5400 1.8992 -0.1918 N 0 0 0 0 0 0 + 4.8874 2.3128 -0.1762 C 0 0 0 0 0 0 + 5.6995 1.8691 -1.2283 C 0 0 0 0 0 0 + 7.0482 2.2292 -1.2928 C 0 0 0 0 0 0 + 7.5996 3.0385 -0.3042 C 0 0 0 0 0 0 + 6.8018 3.4863 0.7458 C 0 0 0 0 0 0 + 5.4511 3.1250 0.8101 C 0 0 0 0 0 0 + 0.1949 1.8220 1.3078 O 0 0 0 0 0 0 + -0.4616 -0.6454 2.8981 Cl 0 0 0 0 0 0 + -5.0619 0.8592 2.1300 H 0 0 0 0 0 0 + -6.4667 0.0414 2.6979 H 0 0 0 0 0 0 + -7.6558 -4.0486 -1.0121 H 0 0 0 0 0 0 + -8.2564 -3.4798 0.5126 H 0 0 0 0 0 0 + -2.9786 -1.3971 1.8647 H 0 0 0 0 0 0 + -1.4948 2.7004 -0.5087 H 0 0 0 0 0 0 + -3.6521 1.6935 -1.0645 H 0 0 0 0 0 0 + -4.7340 0.5709 -2.5650 H 0 0 0 0 0 0 + -6.3522 0.3239 -1.8950 H 0 0 0 0 0 0 + -5.7729 -0.6883 -3.2212 H 0 0 0 0 0 0 + -2.8543 -1.0935 -2.0601 H 0 0 0 0 0 0 + -3.8255 -2.3819 -2.7650 H 0 0 0 0 0 0 + -3.2013 -2.5593 -1.1247 H 0 0 0 0 0 0 + 1.3577 0.4641 0.2410 H 0 0 0 0 0 0 + 0.9112 1.9579 -0.6488 H 0 0 0 0 0 0 + 3.2698 1.3083 -0.9761 H 0 0 0 0 0 0 + 5.2934 1.2348 -2.0148 H 0 0 0 0 0 0 + 7.6663 1.8755 -2.1162 H 0 0 0 0 0 0 + 8.6501 3.3200 -0.3506 H 0 0 0 0 0 0 + 7.2295 4.1196 1.5214 H 0 0 0 0 0 0 + 4.8711 3.4976 1.6481 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 31 1 0 0 0 + 9 32 1 0 0 0 + 10 11 1 0 0 0 + 10 33 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 17 18 1 0 0 0 + 17 27 1 0 0 0 + 17 42 1 0 0 0 + 17 43 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 20 21 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 45 1 0 0 0 + 23 24 2 0 0 0 + 23 46 1 0 0 0 + 24 25 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 48 1 0 0 0 + 26 49 1 0 0 0 +M END +> <Name> +1-132275 + +> <Family> +B + +> <PC_uM> +0.300000 + +> <TG_uM> +N/A + +> <RL_uM> +0.003800 + +> <set> +1 + +$$$$ +1-137765 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -4.1194 -2.0513 -0.0737 N 0 0 0 0 0 0 + -4.5330 -2.7533 -1.1567 C 0 0 0 0 0 0 + -4.0721 -2.6127 -2.3452 N 0 0 0 0 0 0 + -3.0305 -1.6099 -2.5872 C 0 0 0 0 0 0 + -2.4800 -0.9797 -1.3829 N 0 0 0 0 0 0 + -3.1309 -1.2257 -0.2069 C 0 0 0 0 0 0 + -1.4019 -0.0857 -1.5139 C 0 0 0 0 0 0 + -2.7140 -0.5645 0.8978 N 0 0 0 0 0 0 + -5.5012 -3.6641 -0.9449 N 0 0 0 0 0 0 + -0.0794 -0.5437 -1.4044 C 0 0 0 0 0 0 + 1.0095 0.3348 -1.5238 C 0 0 0 0 0 0 + 0.7630 1.6972 -1.7315 C 0 0 0 0 0 0 + -0.5455 2.1697 -1.8209 C 0 0 0 0 0 0 + -1.6191 1.2847 -1.7084 C 0 0 0 0 0 0 + -3.6909 -0.5599 -3.4991 C 0 0 0 0 0 0 + -1.9433 -2.3606 -3.3766 C 0 0 0 0 0 0 + 2.4252 -0.1779 -1.4019 C 0 0 0 0 0 0 + 2.9553 -0.0937 0.0252 C 0 0 0 0 0 0 + 2.6411 -0.9339 0.8697 O 0 0 0 0 0 0 + 3.7815 0.9977 0.2311 N 0 0 0 0 0 0 + 4.4468 1.3824 1.4132 C 0 0 0 0 0 0 + 4.3793 0.6818 2.6193 C 0 0 0 0 0 0 + 5.0763 1.1370 3.7445 C 0 0 0 0 0 0 + 5.8462 2.2954 3.6737 C 0 0 0 0 0 0 + 5.9208 3.0013 2.4767 C 0 0 0 0 0 0 + 5.2246 2.5466 1.3534 C 0 0 0 0 0 0 + -1.9363 0.0836 0.8959 H 0 0 0 0 0 0 + -3.1684 -0.7210 1.7903 H 0 0 0 0 0 0 + -5.8618 -4.2280 -1.7039 H 0 0 0 0 0 0 + -5.8918 -3.8052 -0.0219 H 0 0 0 0 0 0 + 0.1030 -1.6021 -1.2196 H 0 0 0 0 0 0 + 1.5882 2.4029 -1.8205 H 0 0 0 0 0 0 + -0.7313 3.2313 -1.9745 H 0 0 0 0 0 0 + -2.6337 1.6751 -1.7668 H 0 0 0 0 0 0 + -2.9629 0.1458 -3.9121 H 0 0 0 0 0 0 + -4.4474 0.0153 -2.9524 H 0 0 0 0 0 0 + -4.1957 -1.0353 -4.3489 H 0 0 0 0 0 0 + -1.1815 -1.6858 -3.7807 H 0 0 0 0 0 0 + -2.3755 -2.9018 -4.2273 H 0 0 0 0 0 0 + -1.4407 -3.1019 -2.7441 H 0 0 0 0 0 0 + 3.0786 0.3689 -2.0925 H 0 0 0 0 0 0 + 2.4770 -1.2271 -1.7184 H 0 0 0 0 0 0 + 3.9253 1.6067 -0.5715 H 0 0 0 0 0 0 + 3.7935 -0.2259 2.7240 H 0 0 0 0 0 0 + 5.0157 0.5817 4.6793 H 0 0 0 0 0 0 + 6.3872 2.6467 4.5504 H 0 0 0 0 0 0 + 6.5209 3.9074 2.4141 H 0 0 0 0 0 0 + 5.3002 3.1178 0.4293 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 29 1 0 0 0 + 9 30 1 0 0 0 + 10 11 1 0 0 0 + 10 31 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 18 1 0 0 0 + 17 41 1 0 0 0 + 17 42 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 23 24 2 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +1-137765 + +> <Family> +B + +> <PC_uM> +0.440000 + +> <TG_uM> +0.084000 + +> <RL_uM> +0.280000 + +> <set> +1 + +$$$$ +1-158695 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 43 44 0 0 0 0 0 0 0 0999 V2000 + -2.8603 -2.4153 0.9173 N 0 0 0 0 0 0 + -3.2606 -2.9760 -0.2492 C 0 0 0 0 0 0 + -2.7386 -2.7396 -1.3961 N 0 0 0 0 0 0 + -1.6295 -1.7869 -1.4918 C 0 0 0 0 0 0 + -1.1476 -1.2533 -0.2117 N 0 0 0 0 0 0 + -1.8495 -1.6067 0.9069 C 0 0 0 0 0 0 + -0.0942 -0.3176 -0.2161 C 0 0 0 0 0 0 + -1.4563 -1.0837 2.0915 N 0 0 0 0 0 0 + -4.2847 -3.8463 -0.1740 N 0 0 0 0 0 0 + 1.2452 -0.7487 -0.1762 C 0 0 0 0 0 0 + 2.3038 0.1676 -0.1746 C 0 0 0 0 0 0 + 2.0109 1.5389 -0.2045 C 0 0 0 0 0 0 + 0.6837 1.9779 -0.1800 C 0 0 0 0 0 0 + -0.3626 1.0582 -0.2058 C 0 0 0 0 0 0 + -2.1543 -0.6555 -2.3952 C 0 0 0 0 0 0 + -0.5175 -2.5543 -2.2287 C 0 0 0 0 0 0 + 0.3850 3.3160 -0.2000 O 0 0 0 0 0 0 + 0.2791 3.8099 1.1402 C 0 0 0 0 0 0 + 3.0317 2.4602 -0.1816 O 0 0 0 0 0 0 + 3.3932 2.8152 -1.5208 C 0 0 0 0 0 0 + 3.6339 -0.1653 -0.1422 O 0 0 0 0 0 0 + 3.9577 -1.5539 -0.1649 C 0 0 0 0 0 0 + -0.6464 -0.4870 2.1987 H 0 0 0 0 0 0 + -1.9480 -1.3288 2.9436 H 0 0 0 0 0 0 + -4.6389 -4.3073 -1.0025 H 0 0 0 0 0 0 + -4.7248 -4.0590 0.7123 H 0 0 0 0 0 0 + 1.4316 -1.8187 -0.1378 H 0 0 0 0 0 0 + -1.3909 1.4126 -0.2100 H 0 0 0 0 0 0 + -1.3609 0.0370 -2.6957 H 0 0 0 0 0 0 + -2.9337 -0.0765 -1.8858 H 0 0 0 0 0 0 + -2.5970 -1.0567 -3.3151 H 0 0 0 0 0 0 + 0.3018 -1.8993 -2.5430 H 0 0 0 0 0 0 + -0.9043 -3.0389 -3.1338 H 0 0 0 0 0 0 + -0.0982 -3.3435 -1.5935 H 0 0 0 0 0 0 + 0.0412 4.8763 1.0847 H 0 0 0 0 0 0 + 1.2263 3.7004 1.6794 H 0 0 0 0 0 0 + -0.5299 3.3083 1.6824 H 0 0 0 0 0 0 + 4.2239 3.5252 -1.4644 H 0 0 0 0 0 0 + 2.5615 3.3059 -2.0379 H 0 0 0 0 0 0 + 3.7315 1.9405 -2.0871 H 0 0 0 0 0 0 + 5.0483 -1.6415 -0.1625 H 0 0 0 0 0 0 + 3.5866 -2.0298 -1.0786 H 0 0 0 0 0 0 + 3.5803 -2.0591 0.7298 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 25 1 0 0 0 + 9 26 1 0 0 0 + 10 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 2 0 0 0 + 11 21 1 0 0 0 + 12 13 1 0 0 0 + 12 19 1 0 0 0 + 13 14 2 0 0 0 + 13 17 1 0 0 0 + 14 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 +M END +> <Name> +1-158695 + +> <Family> +B + +> <PC_uM> +>26 + +> <TG_uM> +N/A + +> <RL_uM> +>26 + +> <set> +2 + +$$$$ +1-211327 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -6.6625 -1.5829 0.9006 N 0 0 0 0 0 0 + -6.6560 -2.5238 -0.0761 C 0 0 0 0 0 0 + -5.9020 -2.4990 -1.1143 N 0 0 0 0 0 0 + -4.9898 -1.3619 -1.2881 C 0 0 0 0 0 0 + -4.7709 -0.5673 -0.0728 N 0 0 0 0 0 0 + -5.7308 -0.6839 0.8956 C 0 0 0 0 0 0 + -3.5690 0.1426 0.0960 C 0 0 0 0 0 0 + -5.7236 0.2294 1.8941 N 0 0 0 0 0 0 + -7.5127 -3.5510 0.0751 N 0 0 0 0 0 0 + -2.6456 -0.2607 1.0732 C 0 0 0 0 0 0 + -1.4364 0.4189 1.2567 C 0 0 0 0 0 0 + -1.1159 1.5316 0.4665 C 0 0 0 0 0 0 + -2.0455 1.9512 -0.4959 C 0 0 0 0 0 0 + -3.2540 1.2664 -0.6751 C 0 0 0 0 0 0 + -5.6265 -0.4931 -2.3873 C 0 0 0 0 0 0 + -3.6890 -1.9934 -1.8204 C 0 0 0 0 0 0 + 0.1939 2.2947 0.6441 C 0 0 0 0 0 0 + 1.4148 1.3580 0.5157 C 0 0 0 0 0 0 + 2.7333 2.1236 0.3391 C 0 0 0 0 0 0 + 3.9139 1.1615 0.1784 C 0 0 0 0 0 0 + 5.2169 1.9014 -0.0040 C 0 0 0 0 0 0 + 5.6887 2.2047 -1.2881 C 0 0 0 0 0 0 + 6.8867 2.9016 -1.4546 C 0 0 0 0 0 0 + 7.6204 3.3059 -0.3406 C 0 0 0 0 0 0 + 7.1563 3.0151 0.9410 C 0 0 0 0 0 0 + 5.9589 2.3176 1.1097 C 0 0 0 0 0 0 + 0.2088 3.0317 1.9313 C 0 0 0 0 0 0 + 0.2272 3.6170 2.9383 N 0 0 0 0 0 0 + -5.0710 1.0029 1.9265 H 0 0 0 0 0 0 + -6.4236 0.1965 2.6265 H 0 0 0 0 0 0 + -7.5650 -4.2921 -0.6122 H 0 0 0 0 0 0 + -8.1237 -3.6068 0.8800 H 0 0 0 0 0 0 + -2.8624 -1.1251 1.6998 H 0 0 0 0 0 0 + -0.7526 0.0650 2.0271 H 0 0 0 0 0 0 + -1.8434 2.8230 -1.1181 H 0 0 0 0 0 0 + -3.9553 1.6488 -1.4120 H 0 0 0 0 0 0 + -4.9375 0.2637 -2.7710 H 0 0 0 0 0 0 + -6.5198 0.0227 -2.0162 H 0 0 0 0 0 0 + -5.9367 -1.1047 -3.2434 H 0 0 0 0 0 0 + -2.9631 -1.2437 -2.1516 H 0 0 0 0 0 0 + -3.8910 -2.6442 -2.6801 H 0 0 0 0 0 0 + -3.2106 -2.6136 -1.0530 H 0 0 0 0 0 0 + 0.2627 3.0369 -0.1630 H 0 0 0 0 0 0 + 1.2779 0.7007 -0.3535 H 0 0 0 0 0 0 + 1.4952 0.7054 1.3950 H 0 0 0 0 0 0 + 2.9066 2.7769 1.2028 H 0 0 0 0 0 0 + 2.6634 2.7744 -0.5416 H 0 0 0 0 0 0 + 3.7474 0.4990 -0.6805 H 0 0 0 0 0 0 + 3.9902 0.5055 1.0549 H 0 0 0 0 0 0 + 5.1246 1.8996 -2.1688 H 0 0 0 0 0 0 + 7.2474 3.1309 -2.4559 H 0 0 0 0 0 0 + 8.5541 3.8501 -0.4715 H 0 0 0 0 0 0 + 7.7272 3.3332 1.8116 H 0 0 0 0 0 0 + 5.6070 2.1013 2.1178 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 31 1 0 0 0 + 9 32 1 0 0 0 + 10 11 1 0 0 0 + 10 33 1 0 0 0 + 11 12 2 0 0 0 + 11 34 1 0 0 0 + 12 13 1 0 0 0 + 12 17 1 0 0 0 + 13 14 2 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 18 1 0 0 0 + 17 27 1 0 0 0 + 17 43 1 0 0 0 + 18 19 1 0 0 0 + 18 44 1 0 0 0 + 18 45 1 0 0 0 + 19 20 1 0 0 0 + 19 46 1 0 0 0 + 19 47 1 0 0 0 + 20 21 1 0 0 0 + 20 48 1 0 0 0 + 20 49 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 50 1 0 0 0 + 23 24 2 0 0 0 + 23 51 1 0 0 0 + 24 25 1 0 0 0 + 24 52 1 0 0 0 + 25 26 2 0 0 0 + 25 53 1 0 0 0 + 26 54 1 0 0 0 + 27 28 3 0 0 0 +M END +> <Name> +1-211327 + +> <Family> +B + +> <PC_uM> +6.100000 + +> <TG_uM> +0.031000 + +> <RL_uM> +0.067000 + +> <set> +2 + +$$$$ +1-368890 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 38 0 0 0 0 0 0 0 0999 V2000 + -2.6389 -1.8608 1.1258 N 0 0 0 0 0 0 + -2.9817 -2.4687 -0.0360 C 0 0 0 0 0 0 + -2.4230 -2.2560 -1.1707 N 0 0 0 0 0 0 + -1.3377 -1.2748 -1.2546 C 0 0 0 0 0 0 + -0.8763 -0.7428 0.0325 N 0 0 0 0 0 0 + -1.6244 -1.0567 1.1324 C 0 0 0 0 0 0 + 0.2886 0.0428 0.0733 C 0 0 0 0 0 0 + -1.2864 -0.4806 2.3093 N 0 0 0 0 0 0 + -3.9872 -3.3613 0.0295 N 0 0 0 0 0 0 + 1.5226 -0.5389 0.4023 C 0 0 0 0 0 0 + 2.6989 0.2253 0.4649 C 0 0 0 0 0 0 + 2.6226 1.6053 0.2180 C 0 0 0 0 0 0 + 1.3992 2.2159 -0.1026 C 0 0 0 0 0 0 + 0.2404 1.4240 -0.1597 C 0 0 0 0 0 0 + -1.8859 -0.1445 -2.1435 C 0 0 0 0 0 0 + -0.2061 -2.0062 -1.9997 C 0 0 0 0 0 0 + 1.3144 3.7044 -0.3344 C 0 0 0 0 0 0 + 2.4731 4.2508 -0.8139 F 0 0 0 0 0 0 + 1.0264 4.4011 0.8059 F 0 0 0 0 0 0 + 0.3493 4.0616 -1.2354 F 0 0 0 0 0 0 + 4.0079 -0.4264 0.8359 C 0 0 0 0 0 0 + 5.1046 0.2305 0.3495 F 0 0 0 0 0 0 + 4.1260 -1.7099 0.3780 F 0 0 0 0 0 0 + 4.1966 -0.5013 2.1877 F 0 0 0 0 0 0 + -0.5269 0.1805 2.4087 H 0 0 0 0 0 0 + -1.8172 -0.6842 3.1486 H 0 0 0 0 0 0 + -4.2986 -3.8571 -0.7961 H 0 0 0 0 0 0 + -4.4538 -3.5587 0.9056 H 0 0 0 0 0 0 + 1.5673 -1.6075 0.6154 H 0 0 0 0 0 0 + 3.5265 2.2138 0.2817 H 0 0 0 0 0 0 + -0.7176 1.8980 -0.3742 H 0 0 0 0 0 0 + -1.1032 0.5556 -2.4525 H 0 0 0 0 0 0 + -2.6628 0.4252 -1.6203 H 0 0 0 0 0 0 + -2.3379 -0.5453 -3.0590 H 0 0 0 0 0 0 + 0.6106 -1.3327 -2.2806 H 0 0 0 0 0 0 + -0.5756 -2.4670 -2.9240 H 0 0 0 0 0 0 + 0.2132 -2.8102 -1.3833 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 27 1 0 0 0 + 9 28 1 0 0 0 + 10 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 2 0 0 0 + 11 21 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 17 1 0 0 0 + 14 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 17 18 1 0 0 0 + 17 19 1 0 0 0 + 17 20 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 21 24 1 0 0 0 +M END +> <Name> +1-368890 + +> <Family> +B + +> <PC_uM> +66.900000 + +> <TG_uM> +0.580000 + +> <RL_uM> +0.570000 + +> <set> +1 + +$$$$ +6-55 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -3.0176 -1.7394 1.2721 N 0 0 0 0 0 0 + -3.6545 -1.9938 0.1025 C 0 0 0 0 0 0 + -3.1715 -1.7655 -1.0640 N 0 0 0 0 0 0 + -1.8215 -1.2025 -1.1688 C 0 0 0 0 0 0 + -1.2581 -0.7122 0.0924 N 0 0 0 0 0 0 + -1.8899 -1.1036 1.2385 C 0 0 0 0 0 0 + -0.1420 0.1517 0.0654 C 0 0 0 0 0 0 + -1.2830 -0.8365 2.4185 N 0 0 0 0 0 0 + -4.8863 -2.5284 0.1965 N 0 0 0 0 0 0 + 1.1530 -0.3763 -0.0763 C 0 0 0 0 0 0 + 2.2805 0.4489 -0.0955 C 0 0 0 0 0 0 + 2.1165 1.8242 0.0398 C 0 0 0 0 0 0 + 0.8378 2.3714 0.2016 C 0 0 0 0 0 0 + -0.2930 1.5489 0.2218 C 0 0 0 0 0 0 + -1.9471 -0.0872 -2.2228 C 0 0 0 0 0 0 + -0.9529 -2.3396 -1.7364 C 0 0 0 0 0 0 + -1.5798 2.0031 0.3766 O 0 0 0 0 0 0 + -1.7604 3.4009 0.5873 C 0 0 0 0 0 0 + 3.4706 -0.2079 -0.2460 O 0 0 0 0 0 0 + 4.6482 0.5970 -0.2870 C 0 0 0 0 0 0 + -0.3915 -0.3638 2.4927 H 0 0 0 0 0 0 + -1.7159 -1.1188 3.2906 H 0 0 0 0 0 0 + -5.4251 -2.7465 -0.6319 H 0 0 0 0 0 0 + -5.3015 -2.7266 1.0980 H 0 0 0 0 0 0 + 1.2907 -1.4532 -0.1537 H 0 0 0 0 0 0 + 2.9615 2.5081 0.0314 H 0 0 0 0 0 0 + 0.7656 3.4505 0.3091 H 0 0 0 0 0 0 + -0.9759 0.3334 -2.5042 H 0 0 0 0 0 0 + -2.5802 0.7298 -1.8580 H 0 0 0 0 0 0 + -2.4122 -0.4648 -3.1418 H 0 0 0 0 0 0 + 0.0269 -1.9839 -2.0690 H 0 0 0 0 0 0 + -1.4333 -2.8105 -2.6028 H 0 0 0 0 0 0 + -0.7918 -3.1242 -0.9878 H 0 0 0 0 0 0 + -2.8322 3.5820 0.7130 H 0 0 0 0 0 0 + -1.4255 3.9760 -0.2821 H 0 0 0 0 0 0 + -1.2570 3.7302 1.5021 H 0 0 0 0 0 0 + 5.5039 -0.0725 -0.4173 H 0 0 0 0 0 0 + 4.7875 1.1382 0.6546 H 0 0 0 0 0 0 + 4.6265 1.2821 -1.1408 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 23 1 0 0 0 + 9 24 1 0 0 0 + 10 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 2 0 0 0 + 11 19 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 27 1 0 0 0 + 14 17 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 20 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +6-55 + +> <Family> +B + +> <PC_uM> +>60 + +> <TG_uM> +>60 + +> <RL_uM> +>60 + +> <set> +2 + +$$$$ +6-56 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 43 44 0 0 0 0 0 0 0 0999 V2000 + -3.4250 -2.0012 1.0583 N 0 0 0 0 0 0 + -3.8930 -2.3788 -0.1581 C 0 0 0 0 0 0 + -3.1906 -2.4326 -1.2317 N 0 0 0 0 0 0 + -1.7677 -2.0841 -1.1485 C 0 0 0 0 0 0 + -1.3972 -1.3415 0.0606 N 0 0 0 0 0 0 + -2.2431 -1.4763 1.1266 C 0 0 0 0 0 0 + -0.2787 -0.4855 0.0542 C 0 0 0 0 0 0 + -1.7935 -1.0741 2.3383 N 0 0 0 0 0 0 + -5.1932 -2.7214 -0.2202 N 0 0 0 0 0 0 + 1.0214 -1.0098 0.0872 C 0 0 0 0 0 0 + 2.1472 -0.1757 0.0970 C 0 0 0 0 0 0 + 1.9994 1.2106 0.1015 C 0 0 0 0 0 0 + 0.7032 1.7524 0.1034 C 0 0 0 0 0 0 + -0.4278 0.9184 0.0390 C 0 0 0 0 0 0 + -1.4875 -1.2937 -2.4396 C 0 0 0 0 0 0 + -1.0107 -3.4238 -1.2017 C 0 0 0 0 0 0 + -1.7111 1.4177 0.0197 O 0 0 0 0 0 0 + -1.9524 2.3017 -1.0780 C 0 0 0 0 0 0 + 0.5569 3.1211 0.1338 O 0 0 0 0 0 0 + 0.4181 3.5632 1.4891 C 0 0 0 0 0 0 + 3.0324 2.1119 0.1195 O 0 0 0 0 0 0 + 4.3572 1.5838 0.1312 C 0 0 0 0 0 0 + -0.8533 -0.7355 2.4964 H 0 0 0 0 0 0 + -2.3798 -1.1734 3.1593 H 0 0 0 0 0 0 + -5.6135 -3.0171 -1.0921 H 0 0 0 0 0 0 + -5.7795 -2.6951 0.6043 H 0 0 0 0 0 0 + 1.1805 -2.0852 0.1333 H 0 0 0 0 0 0 + 3.1242 -0.6518 0.1173 H 0 0 0 0 0 0 + -0.4239 -1.0701 -2.5734 H 0 0 0 0 0 0 + -2.0397 -0.3477 -2.4490 H 0 0 0 0 0 0 + -1.8101 -1.8587 -3.3230 H 0 0 0 0 0 0 + 0.0611 -3.2864 -1.3697 H 0 0 0 0 0 0 + -1.3842 -4.0565 -2.0162 H 0 0 0 0 0 0 + -1.1360 -3.9873 -0.2698 H 0 0 0 0 0 0 + -2.9954 2.1731 -1.3834 H 0 0 0 0 0 0 + -1.3186 2.0861 -1.9457 H 0 0 0 0 0 0 + -1.8244 3.3395 -0.7574 H 0 0 0 0 0 0 + 0.3259 4.6532 1.4752 H 0 0 0 0 0 0 + 1.3004 3.3039 2.0844 H 0 0 0 0 0 0 + -0.4867 3.1516 1.9490 H 0 0 0 0 0 0 + 5.0516 2.4294 0.1394 H 0 0 0 0 0 0 + 4.5556 0.9977 -0.7720 H 0 0 0 0 0 0 + 4.5373 0.9953 1.0367 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 25 1 0 0 0 + 9 26 1 0 0 0 + 10 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 2 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 19 1 0 0 0 + 14 17 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 +M END +> <Name> +6-56 + +> <Family> +B + +> <PC_uM> +20.400000 + +> <TG_uM> +1.200000 + +> <RL_uM> +6.100000 + +> <set> +0 + +$$$$ +6-57 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -3.2514 -1.6952 1.2040 N 0 0 0 0 0 0 + -3.8055 -1.9294 -0.0114 C 0 0 0 0 0 0 + -3.2277 -1.7178 -1.1375 N 0 0 0 0 0 0 + -1.8558 -1.1991 -1.1361 C 0 0 0 0 0 0 + -1.3846 -0.7098 0.1625 N 0 0 0 0 0 0 + -2.1093 -1.0871 1.2571 C 0 0 0 0 0 0 + -0.2576 0.1363 0.2186 C 0 0 0 0 0 0 + -1.5847 -0.8368 2.4794 N 0 0 0 0 0 0 + -5.0577 -2.4237 -0.0127 N 0 0 0 0 0 0 + 1.0343 -0.4091 0.1768 C 0 0 0 0 0 0 + 2.1681 0.4066 0.2397 C 0 0 0 0 0 0 + 2.0273 1.7864 0.3554 C 0 0 0 0 0 0 + 0.7455 2.3454 0.4164 C 0 0 0 0 0 0 + -0.3966 1.5368 0.3556 C 0 0 0 0 0 0 + -1.8570 -0.0961 -2.2104 C 0 0 0 0 0 0 + -0.9786 -2.3704 -1.6142 C 0 0 0 0 0 0 + -1.6858 2.0100 0.4107 O 0 0 0 0 0 0 + -1.8632 3.4148 0.5708 C 0 0 0 0 0 0 + 3.0504 2.6928 0.4259 O 0 0 0 0 0 0 + 4.3772 2.1720 0.3559 C 0 0 0 0 0 0 + -0.6828 -0.4002 2.6194 H 0 0 0 0 0 0 + -2.0860 -1.1121 3.3164 H 0 0 0 0 0 0 + -5.5376 -2.6255 -0.8805 H 0 0 0 0 0 0 + -5.5472 -2.6070 0.8540 H 0 0 0 0 0 0 + 1.1722 -1.4871 0.1146 H 0 0 0 0 0 0 + 3.1419 -0.0743 0.2025 H 0 0 0 0 0 0 + 0.6703 3.4252 0.5129 H 0 0 0 0 0 0 + -0.8526 0.2897 -2.4147 H 0 0 0 0 0 0 + -2.4915 0.7456 -1.9100 H 0 0 0 0 0 0 + -2.2560 -0.4728 -3.1604 H 0 0 0 0 0 0 + 0.0361 -2.0490 -1.8679 H 0 0 0 0 0 0 + -1.3996 -2.8401 -2.5115 H 0 0 0 0 0 0 + -0.9045 -3.1480 -0.8449 H 0 0 0 0 0 0 + -2.9388 3.6114 0.6098 H 0 0 0 0 0 0 + -1.4554 3.9622 -0.2852 H 0 0 0 0 0 0 + -1.4265 3.7626 1.5126 H 0 0 0 0 0 0 + 5.0699 3.0169 0.4161 H 0 0 0 0 0 0 + 4.5507 1.6648 -0.5988 H 0 0 0 0 0 0 + 4.5843 1.5095 1.2027 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 23 1 0 0 0 + 9 24 1 0 0 0 + 10 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 2 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 19 1 0 0 0 + 13 14 2 0 0 0 + 13 27 1 0 0 0 + 14 17 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 20 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +6-57 + +> <Family> +B + +> <PC_uM> +>90 + +> <TG_uM> +>90 + +> <RL_uM> +>90 + +> <set> +1 + +$$$$ +6-58 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -2.9819 -2.4257 1.2647 N 0 0 0 0 0 0 + -3.5597 -2.7887 0.0943 C 0 0 0 0 0 0 + -3.0958 -2.5196 -1.0701 N 0 0 0 0 0 0 + -1.8464 -1.7623 -1.1829 C 0 0 0 0 0 0 + -1.2293 -1.3748 0.0906 N 0 0 0 0 0 0 + -1.8758 -1.7544 1.2332 C 0 0 0 0 0 0 + -0.0625 -0.5864 0.0722 C 0 0 0 0 0 0 + -1.3194 -1.4107 2.4179 N 0 0 0 0 0 0 + -4.7080 -3.4851 0.1854 N 0 0 0 0 0 0 + 1.2045 -1.1806 -0.0008 C 0 0 0 0 0 0 + 2.3681 -0.4069 -0.0020 C 0 0 0 0 0 0 + 2.2639 0.9812 0.0803 C 0 0 0 0 0 0 + 1.0101 1.5962 0.1739 C 0 0 0 0 0 0 + -0.1445 0.8115 0.1772 C 0 0 0 0 0 0 + -2.2121 -0.5226 -2.0199 C 0 0 0 0 0 0 + -0.9082 -2.6703 -1.9970 C 0 0 0 0 0 0 + 1.0499 2.9623 0.2595 O 0 0 0 0 0 0 + -0.2032 3.6394 0.3447 C 0 0 0 0 0 0 + 3.5315 -1.1225 -0.0850 O 0 0 0 0 0 0 + 4.7478 -0.3766 -0.0758 C 0 0 0 0 0 0 + -0.4363 -0.9234 2.4994 H 0 0 0 0 0 0 + -1.7653 -1.6794 3.2879 H 0 0 0 0 0 0 + -5.1987 -3.7927 -0.6445 H 0 0 0 0 0 0 + -5.1065 -3.7182 1.0861 H 0 0 0 0 0 0 + 1.2889 -2.2651 -0.0483 H 0 0 0 0 0 0 + 3.1454 1.6169 0.0805 H 0 0 0 0 0 0 + -1.1305 1.2601 0.2628 H 0 0 0 0 0 0 + -1.3279 0.0426 -2.3328 H 0 0 0 0 0 0 + -2.8642 0.1534 -1.4543 H 0 0 0 0 0 0 + -2.7520 -0.8059 -2.9317 H 0 0 0 0 0 0 + -0.0056 -2.1457 -2.3266 H 0 0 0 0 0 0 + -1.4062 -3.0472 -2.8987 H 0 0 0 0 0 0 + -0.5990 -3.5425 -1.4089 H 0 0 0 0 0 0 + 0.0020 4.7128 0.3987 H 0 0 0 0 0 0 + -0.7418 3.3560 1.2549 H 0 0 0 0 0 0 + -0.8092 3.4594 -0.5493 H 0 0 0 0 0 0 + 5.5754 -1.0894 -0.1411 H 0 0 0 0 0 0 + 4.8602 0.1810 0.8599 H 0 0 0 0 0 0 + 4.8086 0.2868 -0.9446 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 23 1 0 0 0 + 9 24 1 0 0 0 + 10 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 2 0 0 0 + 11 19 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 17 1 0 0 0 + 14 27 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 20 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +6-58 + +> <Family> +B + +> <PC_uM> +12.900000 + +> <TG_uM> +16.400000 + +> <RL_uM> +11.400000 + +> <set> +1 + +$$$$ +6-59 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 43 44 0 0 0 0 0 0 0 0999 V2000 + -2.8826 -2.3952 1.0939 N 0 0 0 0 0 0 + -3.2910 -2.9421 -0.0765 C 0 0 0 0 0 0 + -2.7573 -2.7157 -1.2197 N 0 0 0 0 0 0 + -1.6229 -1.7924 -1.3074 C 0 0 0 0 0 0 + -1.1525 -1.2504 -0.0264 N 0 0 0 0 0 0 + -1.8621 -1.5993 1.0889 C 0 0 0 0 0 0 + -0.0981 -0.3158 -0.0270 C 0 0 0 0 0 0 + -1.4650 -1.0860 2.2764 N 0 0 0 0 0 0 + -4.3375 -3.7860 -0.0091 N 0 0 0 0 0 0 + 1.2416 -0.7461 0.0131 C 0 0 0 0 0 0 + 2.2997 0.1711 0.0169 C 0 0 0 0 0 0 + 2.0061 1.5422 -0.0096 C 0 0 0 0 0 0 + 0.6787 1.9807 0.0147 C 0 0 0 0 0 0 + -0.3670 1.0602 -0.0141 C 0 0 0 0 0 0 + -2.1026 -0.6650 -2.2403 C 0 0 0 0 0 0 + -0.5151 -2.5985 -2.0082 C 0 0 0 0 0 0 + 0.3800 3.3188 -0.0043 O 0 0 0 0 0 0 + 0.2701 3.8115 1.3359 C 0 0 0 0 0 0 + 3.6299 -0.1606 0.0486 O 0 0 0 0 0 0 + 3.9558 -1.5487 0.0215 C 0 0 0 0 0 0 + 3.0262 2.4639 0.0178 O 0 0 0 0 0 0 + 3.3922 2.8208 -1.3196 C 0 0 0 0 0 0 + -0.6460 -0.5028 2.3880 H 0 0 0 0 0 0 + -1.9613 -1.3282 3.1266 H 0 0 0 0 0 0 + -4.6998 -4.2351 -0.8404 H 0 0 0 0 0 0 + -4.7866 -3.9905 0.8746 H 0 0 0 0 0 0 + 1.4295 -1.8158 0.0510 H 0 0 0 0 0 0 + -1.3956 1.4142 -0.0192 H 0 0 0 0 0 0 + -1.2875 0.0037 -2.5361 H 0 0 0 0 0 0 + -2.8790 -0.0600 -1.7570 H 0 0 0 0 0 0 + -2.5360 -1.0717 -3.1622 H 0 0 0 0 0 0 + 0.3245 -1.9683 -2.3183 H 0 0 0 0 0 0 + -0.8951 -3.0911 -2.9116 H 0 0 0 0 0 0 + -0.1265 -3.3847 -1.3502 H 0 0 0 0 0 0 + 0.0412 4.8799 1.2804 H 0 0 0 0 0 0 + 1.2127 3.6935 1.8812 H 0 0 0 0 0 0 + -0.5465 3.3157 1.8721 H 0 0 0 0 0 0 + 5.0467 -1.6340 0.0222 H 0 0 0 0 0 0 + 3.5845 -2.0231 -0.8929 H 0 0 0 0 0 0 + 3.5808 -2.0573 0.9154 H 0 0 0 0 0 0 + 4.2201 3.5334 -1.2592 H 0 0 0 0 0 0 + 2.5613 3.3084 -1.8406 H 0 0 0 0 0 0 + 3.7363 1.9474 -1.8844 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 25 1 0 0 0 + 9 26 1 0 0 0 + 10 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 2 0 0 0 + 11 19 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 17 1 0 0 0 + 14 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 +M END +> <Name> +6-59 + +> <Family> +B + +> <PC_uM> +>100 + +> <TG_uM> +84.000000 + +> <RL_uM> +>100 + +> <set> +0 + +$$$$ +6-61 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -3.5114 -1.4729 0.9744 N 0 0 0 0 0 0 + -3.8369 -2.1476 -0.1556 C 0 0 0 0 0 0 + -3.3402 -1.9213 -1.3164 N 0 0 0 0 0 0 + -2.3586 -0.8420 -1.4661 C 0 0 0 0 0 0 + -1.8516 -0.2883 -0.2058 N 0 0 0 0 0 0 + -2.5463 -0.6115 0.9262 C 0 0 0 0 0 0 + -0.6674 0.4699 -0.2115 C 0 0 0 0 0 0 + -2.2156 0.0296 2.0711 N 0 0 0 0 0 0 + -4.7525 -3.1257 -0.0256 N 0 0 0 0 0 0 + 0.5390 -0.1045 0.2230 C 0 0 0 0 0 0 + 1.7411 0.6236 0.2310 C 0 0 0 0 0 0 + 1.7356 1.9705 -0.1965 C 0 0 0 0 0 0 + 0.5287 2.5496 -0.6127 C 0 0 0 0 0 0 + -0.6571 1.8083 -0.6150 C 0 0 0 0 0 0 + -3.0769 0.2461 -2.2828 C 0 0 0 0 0 0 + -1.2309 -1.4590 -2.3149 C 0 0 0 0 0 0 + 2.9469 0.0413 0.6543 C 0 0 0 0 0 0 + 4.1330 0.7787 0.6544 C 0 0 0 0 0 0 + 4.1214 2.1044 0.2319 C 0 0 0 0 0 0 + 2.9346 2.7017 -0.1910 C 0 0 0 0 0 0 + 5.5837 3.0136 0.2322 Cl 0 0 0 0 0 0 + -1.5104 0.7545 2.1162 H 0 0 0 0 0 0 + -2.7116 -0.1708 2.9323 H 0 0 0 0 0 0 + -5.0467 -3.6741 -0.8237 H 0 0 0 0 0 0 + -5.1682 -3.3351 0.8732 H 0 0 0 0 0 0 + 0.5368 -1.1428 0.5545 H 0 0 0 0 0 0 + 0.4964 3.5900 -0.9348 H 0 0 0 0 0 0 + -1.5786 2.3013 -0.9173 H 0 0 0 0 0 0 + -2.3852 1.0055 -2.6591 H 0 0 0 0 0 0 + -3.8401 0.7521 -1.6799 H 0 0 0 0 0 0 + -3.5837 -0.1838 -3.1554 H 0 0 0 0 0 0 + -0.4973 -0.7132 -2.6396 H 0 0 0 0 0 0 + -1.6319 -1.9310 -3.2202 H 0 0 0 0 0 0 + -0.6988 -2.2368 -1.7543 H 0 0 0 0 0 0 + 2.9728 -0.9955 0.9881 H 0 0 0 0 0 0 + 5.0565 0.3095 0.9853 H 0 0 0 0 0 0 + 2.9423 3.7401 -0.5172 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 22 1 0 0 0 + 8 23 1 0 0 0 + 9 24 1 0 0 0 + 9 25 1 0 0 0 + 10 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 20 1 0 0 0 + 13 14 2 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 37 1 0 0 0 +M END +> <Name> +6-61 + +> <Family> +B + +> <PC_uM> +4.400000 + +> <TG_uM> +1.300000 + +> <RL_uM> +9.100000 + +> <set> +0 + +$$$$ +6-62 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -3.5138 -1.7912 1.1490 N 0 0 0 0 0 0 + -3.8353 -2.4608 0.0150 C 0 0 0 0 0 0 + -3.3369 -2.2271 -1.1437 N 0 0 0 0 0 0 + -2.3582 -1.1445 -1.2861 C 0 0 0 0 0 0 + -1.8568 -0.5934 -0.0222 N 0 0 0 0 0 0 + -2.5522 -0.9255 1.1068 C 0 0 0 0 0 0 + -0.6785 0.1722 -0.0224 C 0 0 0 0 0 0 + -2.2261 -0.2893 2.2558 N 0 0 0 0 0 0 + -4.7486 -3.4419 0.1380 N 0 0 0 0 0 0 + 0.5303 -0.3911 0.4118 C 0 0 0 0 0 0 + 1.7309 0.3412 0.4261 C 0 0 0 0 0 0 + 1.7453 1.6939 0.0065 C 0 0 0 0 0 0 + 0.5134 2.2527 -0.4102 C 0 0 0 0 0 0 + -0.6719 1.5078 -0.4198 C 0 0 0 0 0 0 + -3.0768 -0.0558 -2.1018 C 0 0 0 0 0 0 + -1.2252 -1.7549 -2.1327 C 0 0 0 0 0 0 + 2.9161 -0.2713 0.8567 C 0 0 0 0 0 0 + 4.1195 0.4310 0.8790 C 0 0 0 0 0 0 + 4.1574 1.7618 0.4702 C 0 0 0 0 0 0 + 2.9834 2.3986 0.0352 C 0 0 0 0 0 0 + 5.6911 2.5647 0.5276 Cl 0 0 0 0 0 0 + 3.0489 4.0652 -0.4735 Cl 0 0 0 0 0 0 + -1.5258 0.4399 2.3057 H 0 0 0 0 0 0 + -2.7232 -0.4962 3.1148 H 0 0 0 0 0 0 + -5.0399 -3.9867 -0.6636 H 0 0 0 0 0 0 + -5.1658 -3.6568 1.0347 H 0 0 0 0 0 0 + 0.5308 -1.4312 0.7400 H 0 0 0 0 0 0 + 0.4519 3.2913 -0.7324 H 0 0 0 0 0 0 + -1.5936 1.9997 -0.7234 H 0 0 0 0 0 0 + -2.3860 0.7065 -2.4739 H 0 0 0 0 0 0 + -3.8432 0.4463 -1.4998 H 0 0 0 0 0 0 + -3.5797 -0.4844 -2.9773 H 0 0 0 0 0 0 + -0.4931 -1.0055 -2.4523 H 0 0 0 0 0 0 + -1.6212 -2.2254 -3.0410 H 0 0 0 0 0 0 + -0.6924 -2.5327 -1.5728 H 0 0 0 0 0 0 + 2.9151 -1.3119 1.1818 H 0 0 0 0 0 0 + 5.0228 -0.0719 1.2179 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 25 1 0 0 0 + 9 26 1 0 0 0 + 10 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 20 1 0 0 0 + 13 14 2 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 36 1 0 0 0 + 18 19 1 0 0 0 + 18 37 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 22 1 0 0 0 +M END +> <Name> +6-62 + +> <Family> +B + +> <PC_uM> +3.000000 + +> <TG_uM> +1.400000 + +> <RL_uM> +3.100000 + +> <set> +0 + +$$$$ +6-63 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -3.5255 -1.7915 1.1489 N 0 0 0 0 0 0 + -3.8564 -2.4517 0.0121 C 0 0 0 0 0 0 + -3.3570 -2.2181 -1.1460 N 0 0 0 0 0 0 + -2.3656 -1.1467 -1.2849 C 0 0 0 0 0 0 + -1.8611 -0.6017 -0.0197 N 0 0 0 0 0 0 + -2.5569 -0.9336 1.1091 C 0 0 0 0 0 0 + -0.6829 0.1644 -0.0198 C 0 0 0 0 0 0 + -2.2228 -0.3068 2.2608 N 0 0 0 0 0 0 + -4.7807 -3.4229 0.1316 N 0 0 0 0 0 0 + 0.5298 -0.4041 0.3980 C 0 0 0 0 0 0 + 1.7297 0.3299 0.4127 C 0 0 0 0 0 0 + 1.7330 1.6871 0.0103 C 0 0 0 0 0 0 + 0.5011 2.2532 -0.3895 C 0 0 0 0 0 0 + -0.6822 1.5062 -0.3993 C 0 0 0 0 0 0 + -3.0694 -0.0500 -2.1029 C 0 0 0 0 0 0 + -1.2367 -1.7695 -2.1278 C 0 0 0 0 0 0 + 2.9251 -0.2797 0.8254 C 0 0 0 0 0 0 + 4.1192 0.4372 0.8420 C 0 0 0 0 0 0 + 4.1471 1.7686 0.4507 C 0 0 0 0 0 0 + 2.9657 2.3898 0.0390 C 0 0 0 0 0 0 + 3.0814 4.0547 -0.4340 Cl 0 0 0 0 0 0 + 5.5720 -0.3346 1.3512 Cl 0 0 0 0 0 0 + -1.5151 0.4151 2.3137 H 0 0 0 0 0 0 + -2.7202 -0.5139 3.1195 H 0 0 0 0 0 0 + -5.0790 -3.9608 -0.6720 H 0 0 0 0 0 0 + -5.1993 -3.6369 1.0280 H 0 0 0 0 0 0 + 0.5340 -1.4482 0.7128 H 0 0 0 0 0 0 + 0.4409 3.2963 -0.6968 H 0 0 0 0 0 0 + -1.6075 1.9996 -0.6892 H 0 0 0 0 0 0 + -2.3691 0.7058 -2.4708 H 0 0 0 0 0 0 + -3.8333 0.4591 -1.5036 H 0 0 0 0 0 0 + -3.5726 -0.4725 -2.9812 H 0 0 0 0 0 0 + -0.4960 -1.0280 -2.4461 H 0 0 0 0 0 0 + -1.6352 -2.2366 -3.0367 H 0 0 0 0 0 0 + -0.7137 -2.5522 -1.5655 H 0 0 0 0 0 0 + 2.9263 -1.3233 1.1367 H 0 0 0 0 0 0 + 5.0821 2.3223 0.4658 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 9 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 15 1 0 0 0 + 4 16 1 0 0 0 + 5 6 1 0 0 0 + 5 7 1 0 0 0 + 6 8 1 0 0 0 + 7 10 2 0 0 0 + 7 14 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 25 1 0 0 0 + 9 26 1 0 0 0 + 10 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 13 1 0 0 0 + 12 20 1 0 0 0 + 13 14 2 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 36 1 0 0 0 + 18 19 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 +M END +> <Name> +6-63 + +> <Family> +B + +> <PC_uM> +0.840000 + +> <TG_uM> +0.410000 + +> <RL_uM> +1.200000 + +> <set> +0 + +$$$$ +1-137187 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -3.4866 -0.7957 -0.2274 N 0 0 0 0 0 0 + -3.3615 -2.0997 -0.0158 C 0 0 0 0 0 0 + -2.1994 -2.7045 0.1895 N 0 0 0 0 0 0 + -1.0816 -1.9320 0.1698 C 0 0 0 0 0 0 + -1.0544 -0.5513 -0.0466 C 0 0 0 0 0 0 + -2.3650 -0.0422 -0.2490 C 0 0 0 0 0 0 + 0.2319 0.1460 -0.0429 C 0 0 0 0 0 0 + 1.4369 -0.5958 -0.0918 C 0 0 0 0 0 0 + 2.7036 0.0245 -0.1134 C 0 0 0 0 0 0 + 2.8280 1.4081 -0.0660 C 0 0 0 0 0 0 + 1.6732 2.1717 -0.0077 C 0 0 0 0 0 0 + 0.4109 1.5515 -0.0009 C 0 0 0 0 0 0 + -4.4877 -2.8615 -0.0014 N 0 0 0 0 0 0 + -2.6263 1.2998 -0.4923 N 0 0 0 0 0 0 + 1.3809 -2.1008 -0.2284 C 0 0 0 0 0 0 + 0.1894 -2.6639 0.5242 C 0 0 0 0 0 0 + 4.1098 1.8786 -0.0862 O 0 0 0 0 0 0 + 4.2729 3.2957 -0.0421 C 0 0 0 0 0 0 + 3.6032 -0.5877 -0.1755 H 0 0 0 0 0 0 + 1.7016 3.2576 0.0356 H 0 0 0 0 0 0 + -0.4380 2.2245 0.0681 H 0 0 0 0 0 0 + -4.4172 -3.8552 0.1604 H 0 0 0 0 0 0 + -5.3867 -2.4284 -0.1518 H 0 0 0 0 0 0 + -2.5000 1.9046 0.3161 H 0 0 0 0 0 0 + -2.1454 1.6819 -1.3042 H 0 0 0 0 0 0 + 2.2971 -2.5614 0.1595 H 0 0 0 0 0 0 + 1.3118 -2.3454 -1.2960 H 0 0 0 0 0 0 + 0.0875 -3.7324 0.3009 H 0 0 0 0 0 0 + 0.3430 -2.5695 1.6069 H 0 0 0 0 0 0 + 5.3461 3.5076 -0.0665 H 0 0 0 0 0 0 + 3.8716 3.7088 0.8891 H 0 0 0 0 0 0 + 3.8182 3.7713 -0.9172 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 11 1 0 0 0 + 10 17 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 + 18 32 1 0 0 0 +M END +> <Name> +1-137187 + +> <Family> +C + +> <PC_uM> +6.200000 + +> <TG_uM> +2.500000 + +> <RL_uM> +1.250000 + +> <set> +1 + +$$$$ +1-137188 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -3.3948 -0.9644 -0.4338 N 0 0 0 0 0 0 + -3.2426 -2.2780 -0.3241 C 0 0 0 0 0 0 + -2.0725 -2.8699 -0.1283 N 0 0 0 0 0 0 + -0.9755 -2.0721 -0.0454 C 0 0 0 0 0 0 + -0.9768 -0.6777 -0.1463 C 0 0 0 0 0 0 + -2.2932 -0.1854 -0.3550 C 0 0 0 0 0 0 + 0.2907 0.0469 -0.0380 C 0 0 0 0 0 0 + 1.5135 -0.6601 -0.1086 C 0 0 0 0 0 0 + 2.7634 -0.0140 -0.0327 C 0 0 0 0 0 0 + 2.8574 1.3676 0.1414 C 0 0 0 0 0 0 + 1.6751 2.1119 0.2199 C 0 0 0 0 0 0 + 0.4311 1.4488 0.1313 C 0 0 0 0 0 0 + -4.3483 -3.0647 -0.4109 N 0 0 0 0 0 0 + -2.5829 1.1649 -0.4998 N 0 0 0 0 0 0 + 1.5001 -2.1490 -0.3749 C 0 0 0 0 0 0 + 0.3021 -2.8011 0.2899 C 0 0 0 0 0 0 + 4.2115 2.0171 0.2217 C 0 0 0 0 0 0 + 1.7012 3.6057 0.4125 C 0 0 0 0 0 0 + 3.6747 -0.6077 -0.1177 H 0 0 0 0 0 0 + -0.4516 2.0734 0.2298 H 0 0 0 0 0 0 + -4.2570 -4.0663 -0.3280 H 0 0 0 0 0 0 + -5.2529 -2.6420 -0.5572 H 0 0 0 0 0 0 + -2.5103 1.7044 0.3596 H 0 0 0 0 0 0 + -2.0813 1.6248 -1.2570 H 0 0 0 0 0 0 + 2.4158 -2.6204 0.0011 H 0 0 0 0 0 0 + 1.4687 -2.3026 -1.4611 H 0 0 0 0 0 0 + 0.2351 -3.8494 -0.0240 H 0 0 0 0 0 0 + 0.4198 -2.7934 1.3812 H 0 0 0 0 0 0 + 4.3080 2.5865 1.1515 H 0 0 0 0 0 0 + 4.3629 2.6838 -0.6330 H 0 0 0 0 0 0 + 5.0154 1.2734 0.2101 H 0 0 0 0 0 0 + 0.6942 4.0349 0.3808 H 0 0 0 0 0 0 + 2.2830 4.0830 -0.3824 H 0 0 0 0 0 0 + 2.1379 3.8535 1.3851 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 11 1 0 0 0 + 10 17 1 0 0 0 + 11 12 2 0 0 0 + 11 18 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 15 16 1 0 0 0 + 15 25 1 0 0 0 + 15 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 +M END +> <Name> +1-137188 + +> <Family> +C + +> <PC_uM> +0.590000 + +> <TG_uM> +0.038000 + +> <RL_uM> +0.036000 + +> <set> +1 + +$$$$ +1-137189 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 28 30 0 0 0 0 0 0 0 0999 V2000 + -3.0388 -0.7685 -0.3220 N 0 0 0 0 0 0 + -2.9238 -2.0835 -0.1916 C 0 0 0 0 0 0 + -1.7703 -2.7037 0.0133 N 0 0 0 0 0 0 + -0.6520 -1.9350 0.0855 C 0 0 0 0 0 0 + -0.6124 -0.5449 -0.0343 C 0 0 0 0 0 0 + -1.9155 -0.0200 -0.2552 C 0 0 0 0 0 0 + 0.6775 0.1417 0.0661 C 0 0 0 0 0 0 + 1.8986 -0.5928 -0.0083 C 0 0 0 0 0 0 + 3.1553 0.0563 0.0353 C 0 0 0 0 0 0 + 3.2427 1.4328 0.1966 C 0 0 0 0 0 0 + 2.0774 2.1686 0.2990 C 0 0 0 0 0 0 + 0.8288 1.5410 0.2304 C 0 0 0 0 0 0 + -4.0507 -2.8406 -0.2662 N 0 0 0 0 0 0 + -2.1677 1.3339 -0.4266 N 0 0 0 0 0 0 + 1.8184 -2.0883 -0.2488 C 0 0 0 0 0 0 + 0.6028 -2.6911 0.4323 C 0 0 0 0 0 0 + 2.1648 3.8769 0.5099 Cl 0 0 0 0 0 0 + 4.6465 -0.8073 -0.1305 Cl 0 0 0 0 0 0 + 4.2098 1.9260 0.2370 H 0 0 0 0 0 0 + -0.0362 2.1849 0.3415 H 0 0 0 0 0 0 + -3.9872 -3.8429 -0.1675 H 0 0 0 0 0 0 + -4.9433 -2.3954 -0.4195 H 0 0 0 0 0 0 + -2.1047 1.8879 0.4240 H 0 0 0 0 0 0 + -1.6511 1.7712 -1.1867 H 0 0 0 0 0 0 + 2.6983 -2.6117 0.1377 H 0 0 0 0 0 0 + 1.7764 -2.2582 -1.3323 H 0 0 0 0 0 0 + 0.5053 -3.7433 0.1399 H 0 0 0 0 0 0 + 0.7246 -2.6653 1.5228 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 19 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 15 16 1 0 0 0 + 15 25 1 0 0 0 + 15 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 +M END +> <Name> +1-137189 + +> <Family> +C + +> <PC_uM> +1.070000 + +> <TG_uM> +0.057000 + +> <RL_uM> +0.022000 + +> <set> +2 + +$$$$ +1-137191 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 26 28 0 0 0 0 0 0 0 0999 V2000 + -2.6869 -0.7526 -0.0137 N 0 0 0 0 0 0 + -2.5425 -2.0690 0.0035 C 0 0 0 0 0 0 + -1.3671 -2.6821 0.0176 N 0 0 0 0 0 0 + -0.2632 -1.9282 0.0146 C 0 0 0 0 0 0 + -0.2538 -0.5225 -0.0027 C 0 0 0 0 0 0 + -1.5713 0.0038 -0.0167 C 0 0 0 0 0 0 + 1.0385 0.1794 -0.0040 C 0 0 0 0 0 0 + 2.2324 -0.5900 0.0123 C 0 0 0 0 0 0 + 3.5009 0.0151 0.0120 C 0 0 0 0 0 0 + 3.6355 1.3983 -0.0043 C 0 0 0 0 0 0 + 2.4957 2.1816 -0.0204 C 0 0 0 0 0 0 + 1.2277 1.5889 -0.0203 C 0 0 0 0 0 0 + -3.6633 -2.8392 0.0068 N 0 0 0 0 0 0 + -1.8511 1.3625 -0.0350 N 0 0 0 0 0 0 + 2.1615 -1.9783 0.0290 C 0 0 0 0 0 0 + 0.9296 -2.6230 0.0299 C 0 0 0 0 0 0 + 2.6403 3.8980 -0.0407 Cl 0 0 0 0 0 0 + 4.4057 -0.5931 0.0246 H 0 0 0 0 0 0 + 4.6254 1.8471 -0.0043 H 0 0 0 0 0 0 + 0.3828 2.2663 -0.0333 H 0 0 0 0 0 0 + -3.5802 -3.8449 0.0198 H 0 0 0 0 0 0 + -4.5720 -2.4000 -0.0038 H 0 0 0 0 0 0 + -1.5566 1.8666 0.7985 H 0 0 0 0 0 0 + -1.5472 1.8460 -0.8774 H 0 0 0 0 0 0 + 3.0658 -2.5866 0.0416 H 0 0 0 0 0 0 + 0.9143 -3.7126 0.0433 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 19 1 0 0 0 + 11 12 2 0 0 0 + 11 17 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 26 1 0 0 0 +M END +> <Name> +1-137191 + +> <Family> +C + +> <PC_uM> +0.120000 + +> <TG_uM> +0.011000 + +> <RL_uM> +0.016000 + +> <set> +0 + +$$$$ +1-137192 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 29 31 0 0 0 0 0 0 0 0999 V2000 + -3.3019 -0.4631 -0.0195 N 0 0 0 0 0 0 + -3.1426 -1.7774 0.0244 C 0 0 0 0 0 0 + -1.9607 -2.3768 0.0594 N 0 0 0 0 0 0 + -0.8652 -1.6106 0.0502 C 0 0 0 0 0 0 + -0.8718 -0.2057 0.0062 C 0 0 0 0 0 0 + -2.1946 0.3056 -0.0289 C 0 0 0 0 0 0 + 0.4125 0.5104 0.0019 C 0 0 0 0 0 0 + 1.6146 -0.2418 0.0400 C 0 0 0 0 0 0 + 2.8760 0.3815 0.0364 C 0 0 0 0 0 0 + 3.0032 1.7695 -0.0154 C 0 0 0 0 0 0 + 1.8456 2.5358 -0.0374 C 0 0 0 0 0 0 + 0.5866 1.9195 -0.0340 C 0 0 0 0 0 0 + -4.2549 -2.5600 0.0343 N 0 0 0 0 0 0 + -2.4891 1.6610 -0.0763 N 0 0 0 0 0 0 + 1.5596 -1.6309 0.0835 C 0 0 0 0 0 0 + 0.3356 -2.2908 0.0881 C 0 0 0 0 0 0 + 4.3551 2.4174 0.0153 C 0 0 0 0 0 0 + 3.7809 -0.2274 0.0737 H 0 0 0 0 0 0 + 1.9024 3.6239 -0.0584 H 0 0 0 0 0 0 + -0.2611 2.5953 -0.0576 H 0 0 0 0 0 0 + -4.1606 -3.5643 0.0678 H 0 0 0 0 0 0 + -5.1683 -2.1314 0.0088 H 0 0 0 0 0 0 + -2.2035 2.1820 0.7502 H 0 0 0 0 0 0 + -2.1725 2.1304 -0.9223 H 0 0 0 0 0 0 + 2.4711 -2.2277 0.1143 H 0 0 0 0 0 0 + 0.3332 -3.3799 0.1225 H 0 0 0 0 0 0 + 4.6776 2.5619 1.0510 H 0 0 0 0 0 0 + 4.3349 3.3902 -0.4872 H 0 0 0 0 0 0 + 5.0951 1.7994 -0.5042 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 16 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 17 1 0 0 0 + 11 12 2 0 0 0 + 11 19 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 26 1 0 0 0 + 17 27 1 0 0 0 + 17 28 1 0 0 0 + 17 29 1 0 0 0 +M END +> <Name> +1-137192 + +> <Family> +C + +> <PC_uM> +0.460000 + +> <TG_uM> +0.052000 + +> <RL_uM> +0.060000 + +> <set> +2 + +$$$$ +6-50 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -2.5876 -0.3590 0.0114 N 0 0 0 0 0 0 + -2.4291 -1.6732 -0.0156 C 0 0 0 0 0 0 + -1.2519 -2.2777 -0.0369 N 0 0 0 0 0 0 + -0.1613 -1.5301 -0.0393 C 0 0 0 0 0 0 + -0.1728 -0.1335 -0.0299 C 0 0 0 0 0 0 + -1.4811 0.4009 0.0132 C 0 0 0 0 0 0 + 0.9664 -2.2323 -0.0496 N 0 0 0 0 0 0 + 2.1668 -1.6073 -0.0299 C 0 0 0 0 0 0 + 2.2916 -0.2200 -0.0041 C 0 0 0 0 0 0 + 1.1063 0.5420 -0.0508 C 0 0 0 0 0 0 + 3.6604 0.4220 0.0179 C 0 0 0 0 0 0 + 3.6390 1.8905 0.4209 C 0 0 0 0 0 0 + 2.5836 2.6190 -0.3862 C 0 0 0 0 0 0 + 1.1973 2.0563 -0.0781 C 0 0 0 0 0 0 + -1.7531 1.7604 0.0518 N 0 0 0 0 0 0 + -3.5460 -2.4503 -0.0183 N 0 0 0 0 0 0 + 3.3646 -2.5160 -0.0303 C 0 0 0 0 0 0 + 4.0981 0.3269 -0.9838 H 0 0 0 0 0 0 + 4.3163 -0.1051 0.7200 H 0 0 0 0 0 0 + 4.6252 2.3359 0.2492 H 0 0 0 0 0 0 + 3.4222 1.9867 1.4922 H 0 0 0 0 0 0 + 2.7994 2.5127 -1.4572 H 0 0 0 0 0 0 + 2.6038 3.6915 -0.1620 H 0 0 0 0 0 0 + 0.8761 2.4344 0.8998 H 0 0 0 0 0 0 + 0.5308 2.4543 -0.8483 H 0 0 0 0 0 0 + -1.3691 2.2523 0.8551 H 0 0 0 0 0 0 + -1.5411 2.2626 -0.8070 H 0 0 0 0 0 0 + -3.4595 -3.4558 -0.0369 H 0 0 0 0 0 0 + -4.4570 -2.0157 -0.0004 H 0 0 0 0 0 0 + 4.0340 -2.2721 -0.8609 H 0 0 0 0 0 0 + 3.0578 -3.5608 -0.1486 H 0 0 0 0 0 0 + 3.9067 -2.4324 0.9164 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 16 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 15 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 13 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 17 30 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 +M END +> <Name> +6-50 + +> <Family> +D + +> <PC_uM> +1.000000 + +> <TG_uM> +N/A + +> <RL_uM> +0.062000 + +> <set> +1 + +$$$$ +6-51 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -2.9767 -0.4050 -0.2418 N 0 0 0 0 0 0 + -2.7741 -1.7134 -0.2425 C 0 0 0 0 0 0 + -1.5777 -2.2779 -0.2770 N 0 0 0 0 0 0 + -0.5136 -1.4939 -0.3217 C 0 0 0 0 0 0 + -0.5720 -0.0997 -0.3441 C 0 0 0 0 0 0 + -1.8969 0.3912 -0.2829 C 0 0 0 0 0 0 + 0.6367 -2.1569 -0.3420 N 0 0 0 0 0 0 + 1.8195 -1.4953 -0.3647 C 0 0 0 0 0 0 + 1.8971 -0.1029 -0.3730 C 0 0 0 0 0 0 + 0.6836 0.6167 -0.4105 C 0 0 0 0 0 0 + 3.2389 0.5944 -0.3989 C 0 0 0 0 0 0 + 3.1715 2.0696 -0.0271 C 0 0 0 0 0 0 + 2.0742 2.7395 -0.8280 C 0 0 0 0 0 0 + 0.7178 2.1326 -0.4764 C 0 0 0 0 0 0 + -2.2147 1.7412 -0.2686 N 0 0 0 0 0 0 + -3.8635 -2.5276 -0.2021 N 0 0 0 0 0 0 + 3.0395 -2.3871 -0.3609 C 0 0 0 0 0 0 + 3.4734 -2.7497 1.0521 C 0 0 0 0 0 0 + 3.6549 0.4950 -1.4095 H 0 0 0 0 0 0 + 3.9337 0.1126 0.2971 H 0 0 0 0 0 0 + 4.1367 2.5470 -0.2295 H 0 0 0 0 0 0 + 2.9731 2.1819 1.0462 H 0 0 0 0 0 0 + 2.2715 2.6158 -1.9006 H 0 0 0 0 0 0 + 2.0586 3.8169 -0.6288 H 0 0 0 0 0 0 + 0.4031 2.5228 0.4989 H 0 0 0 0 0 0 + 0.0210 2.4862 -1.2415 H 0 0 0 0 0 0 + -1.8305 2.2646 0.5144 H 0 0 0 0 0 0 + -2.0401 2.2303 -1.1432 H 0 0 0 0 0 0 + -3.7429 -3.5297 -0.2002 H 0 0 0 0 0 0 + -4.7882 -2.1237 -0.1739 H 0 0 0 0 0 0 + 3.8671 -1.9271 -0.9109 H 0 0 0 0 0 0 + 2.8001 -3.3093 -0.9056 H 0 0 0 0 0 0 + 4.3496 -3.4051 1.0219 H 0 0 0 0 0 0 + 2.6753 -3.2760 1.5869 H 0 0 0 0 0 0 + 3.7342 -1.8605 1.6347 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 16 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 15 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 12 1 0 0 0 + 11 19 1 0 0 0 + 11 20 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 13 24 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 +M END +> <Name> +6-51 + +> <Family> +D + +> <PC_uM> +>30 + +> <TG_uM> +N/A + +> <RL_uM> +0.180000 + +> <set> +0 + +$$$$ +6-52 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -2.8688 -0.8095 -0.3824 N 0 0 0 0 0 0 + -2.5488 -2.0741 -0.1563 C 0 0 0 0 0 0 + -1.3075 -2.5090 -0.0089 N 0 0 0 0 0 0 + -0.3195 -1.6353 -0.0993 C 0 0 0 0 0 0 + -0.5030 -0.2749 -0.3511 C 0 0 0 0 0 0 + -1.8671 0.0793 -0.4701 C 0 0 0 0 0 0 + 0.8801 -2.1737 0.0727 N 0 0 0 0 0 0 + 1.9883 -1.4061 0.0400 C 0 0 0 0 0 0 + 1.9469 -0.0302 -0.1874 C 0 0 0 0 0 0 + 0.6827 0.5478 -0.4375 C 0 0 0 0 0 0 + 3.2155 0.7955 -0.2121 C 0 0 0 0 0 0 + 2.9796 2.2974 -0.1148 C 0 0 0 0 0 0 + 1.9092 2.7049 -1.1050 C 0 0 0 0 0 0 + 0.5864 2.0284 -0.7549 C 0 0 0 0 0 0 + -2.3056 1.3750 -0.6977 N 0 0 0 0 0 0 + -3.5584 -2.9818 -0.0668 N 0 0 0 0 0 0 + 3.5403 -2.2792 0.2692 S 0 0 0 0 0 0 + 2.9512 -3.9190 0.7798 C 0 0 0 0 0 0 + 3.7497 0.5754 -1.1452 H 0 0 0 0 0 0 + 3.8670 0.5189 0.6247 H 0 0 0 0 0 0 + 3.9133 2.8327 -0.3201 H 0 0 0 0 0 0 + 2.6694 2.5669 0.9026 H 0 0 0 0 0 0 + 2.2168 2.4226 -2.1201 H 0 0 0 0 0 0 + 1.7792 3.7929 -1.1015 H 0 0 0 0 0 0 + 0.1527 2.5362 0.1149 H 0 0 0 0 0 0 + -0.0682 2.1808 -1.6175 H 0 0 0 0 0 0 + -2.0429 2.0499 0.0166 H 0 0 0 0 0 0 + -2.1002 1.7397 -1.6247 H 0 0 0 0 0 0 + -3.3473 -3.9535 0.1062 H 0 0 0 0 0 0 + -4.5148 -2.6774 -0.1741 H 0 0 0 0 0 0 + 3.8157 -4.5518 0.9987 H 0 0 0 0 0 0 + 2.3757 -4.3920 -0.0207 H 0 0 0 0 0 0 + 2.3410 -3.8472 1.6843 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 16 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 15 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 12 1 0 0 0 + 11 19 1 0 0 0 + 11 20 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 13 24 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 18 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 +M END +> <Name> +6-52 + +> <Family> +D + +> <PC_uM> +>30 + +> <TG_uM> +N/A + +> <RL_uM> +0.180000 + +> <set> +1 + +$$$$ +6-53 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -3.7991 0.5884 -0.1988 N 0 0 0 0 0 0 + -3.5823 -0.7119 -0.3214 C 0 0 0 0 0 0 + -2.3801 -1.2654 -0.3268 N 0 0 0 0 0 0 + -1.3239 -0.4784 -0.2098 C 0 0 0 0 0 0 + -1.3974 0.9112 -0.0873 C 0 0 0 0 0 0 + -2.7285 1.3884 -0.0756 C 0 0 0 0 0 0 + -0.1703 -1.1339 -0.2177 N 0 0 0 0 0 0 + 1.0005 -0.4654 -0.0896 C 0 0 0 0 0 0 + 1.0637 0.9203 0.0627 C 0 0 0 0 0 0 + -0.1507 1.6365 0.0216 C 0 0 0 0 0 0 + 2.3969 1.6139 0.2366 C 0 0 0 0 0 0 + 2.2794 3.0258 0.7953 C 0 0 0 0 0 0 + 1.2477 3.7956 -0.0041 C 0 0 0 0 0 0 + -0.1281 3.1488 0.1432 C 0 0 0 0 0 0 + -3.0616 2.7284 0.0541 N 0 0 0 0 0 0 + -4.6624 -1.5296 -0.4470 N 0 0 0 0 0 0 + 2.1821 -1.3419 -0.1241 C 0 0 0 0 0 0 + 2.4313 -2.2469 0.9218 C 0 0 0 0 0 0 + 3.5518 -3.0814 0.8979 C 0 0 0 0 0 0 + 4.4373 -3.0288 -0.1761 C 0 0 0 0 0 0 + 4.2020 -2.1463 -1.2280 C 0 0 0 0 0 0 + 3.0815 -1.3117 -1.2036 C 0 0 0 0 0 0 + 2.8934 1.6563 -0.7408 H 0 0 0 0 0 0 + 3.0384 1.0406 0.9160 H 0 0 0 0 0 0 + 3.2526 3.5265 0.7435 H 0 0 0 0 0 0 + 1.9868 2.9935 1.8523 H 0 0 0 0 0 0 + 1.5392 3.8142 -1.0621 H 0 0 0 0 0 0 + 1.2028 4.8376 0.3322 H 0 0 0 0 0 0 + -0.5334 3.4164 1.1264 H 0 0 0 0 0 0 + -0.7579 3.5926 -0.6329 H 0 0 0 0 0 0 + -2.7503 3.1672 0.9173 H 0 0 0 0 0 0 + -2.8205 3.3078 -0.7464 H 0 0 0 0 0 0 + -4.5310 -2.5260 -0.5408 H 0 0 0 0 0 0 + -5.5913 -1.1343 -0.4444 H 0 0 0 0 0 0 + 1.7473 -2.3027 1.7683 H 0 0 0 0 0 0 + 3.7312 -3.7736 1.7187 H 0 0 0 0 0 0 + 5.3100 -3.6793 -0.1953 H 0 0 0 0 0 0 + 4.8897 -2.1081 -2.0710 H 0 0 0 0 0 0 + 2.9109 -0.6348 -2.0403 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 16 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 15 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 35 1 0 0 0 + 19 20 2 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +6-53 + +> <Family> +D + +> <PC_uM> +6.800000 + +> <TG_uM> +N/A + +> <RL_uM> +0.450000 + +> <set> +2 + +$$$$ +6-49 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 29 31 0 0 0 0 0 0 0 0999 V2000 + -2.6154 -0.6641 0.0044 N 0 0 0 0 0 0 + -2.4617 -1.9794 -0.0205 C 0 0 0 0 0 0 + -1.2870 -2.5898 -0.0403 N 0 0 0 0 0 0 + -0.1932 -1.8472 -0.0431 C 0 0 0 0 0 0 + -0.2015 -0.4465 -0.0355 C 0 0 0 0 0 0 + -1.5067 0.0924 0.0052 C 0 0 0 0 0 0 + 0.9333 -2.5546 -0.0501 N 0 0 0 0 0 0 + 2.1187 -1.9103 -0.0315 C 0 0 0 0 0 0 + 2.2530 -0.5349 -0.0164 C 0 0 0 0 0 0 + 1.0769 0.2304 -0.0559 C 0 0 0 0 0 0 + 3.6339 0.0647 -0.0075 C 0 0 0 0 0 0 + 3.6391 1.5262 0.4216 C 0 0 0 0 0 0 + 2.5858 2.2880 -0.3629 C 0 0 0 0 0 0 + 1.1870 1.7426 -0.0666 C 0 0 0 0 0 0 + -1.7723 1.4536 0.0386 N 0 0 0 0 0 0 + -3.5818 -2.7518 -0.0227 N 0 0 0 0 0 0 + 2.9938 -2.5587 -0.0279 H 0 0 0 0 0 0 + 4.0527 -0.0226 -1.0179 H 0 0 0 0 0 0 + 4.2841 -0.5018 0.6700 H 0 0 0 0 0 0 + 4.6303 1.9596 0.2485 H 0 0 0 0 0 0 + 3.4328 1.6068 1.4963 H 0 0 0 0 0 0 + 2.7963 2.2027 -1.4369 H 0 0 0 0 0 0 + 2.6239 3.3549 -0.1154 H 0 0 0 0 0 0 + 0.8687 2.1139 0.9148 H 0 0 0 0 0 0 + 0.5276 2.1589 -0.8333 H 0 0 0 0 0 0 + -1.3878 1.9454 0.8418 H 0 0 0 0 0 0 + -1.5513 1.9514 -0.8205 H 0 0 0 0 0 0 + -3.4996 -3.7577 -0.0397 H 0 0 0 0 0 0 + -4.4910 -2.3132 -0.0063 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 16 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 15 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 13 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 +M END +> <Name> +6-49 + +> <Family> +D + +> <PC_uM> +>30 + +> <TG_uM> +N/A + +> <RL_uM> +2.800000 + +> <set> +1 + +$$$$ +7-1 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.6613 -0.3023 -2.7129 N 0 0 0 0 0 0 + -4.4079 -1.6084 -2.5249 C 0 0 0 0 0 0 + -3.2469 -2.1371 -2.1389 N 0 0 0 0 0 0 + -2.3039 -1.2086 -1.9451 C 0 0 0 0 0 0 + -2.4322 0.1664 -2.1061 C 0 0 0 0 0 0 + -3.6899 0.6150 -2.5095 C 0 0 0 0 0 0 + -1.0348 -1.5266 -1.5429 O 0 0 0 0 0 0 + -0.3659 -0.3534 -1.4458 C 0 0 0 0 0 0 + -1.1650 0.7139 -1.7861 C 0 0 0 0 0 0 + -4.0038 1.9346 -2.7124 N 0 0 0 0 0 0 + -5.4385 -2.4709 -2.7506 N 0 0 0 0 0 0 + 1.0658 -0.3139 -1.0436 C 0 0 0 0 0 0 + 1.4265 1.0748 -0.6330 N 0 0 0 0 0 0 + 0.9255 2.0717 -1.6252 C 0 0 0 0 0 0 + -0.6269 2.0985 -1.7382 C 0 0 0 0 0 0 + 2.8903 1.2075 -0.4901 C 0 0 0 0 0 0 + 3.4515 0.3975 0.6611 C 0 0 0 0 0 0 + 3.0909 0.6950 1.9845 C 0 0 0 0 0 0 + 3.6084 -0.0500 3.0454 C 0 0 0 0 0 0 + 4.4919 -1.0985 2.7957 C 0 0 0 0 0 0 + 4.8590 -1.4029 1.4860 C 0 0 0 0 0 0 + 4.3428 -0.6591 0.4231 C 0 0 0 0 0 0 + -3.3329 2.6782 -2.5712 H 0 0 0 0 0 0 + -4.9421 2.1817 -3.0030 H 0 0 0 0 0 0 + -5.3009 -3.4627 -2.6231 H 0 0 0 0 0 0 + -6.3346 -2.1104 -3.0435 H 0 0 0 0 0 0 + 1.6774 -0.6453 -1.8919 H 0 0 0 0 0 0 + 1.2210 -1.0060 -0.2090 H 0 0 0 0 0 0 + 1.3575 1.8594 -2.6131 H 0 0 0 0 0 0 + 1.2522 3.0792 -1.3395 H 0 0 0 0 0 0 + -1.0466 2.6130 -0.8653 H 0 0 0 0 0 0 + -0.9165 2.6591 -2.6333 H 0 0 0 0 0 0 + 3.1489 2.2556 -0.2870 H 0 0 0 0 0 0 + 3.3990 0.9456 -1.4274 H 0 0 0 0 0 0 + 2.3986 1.5105 2.1911 H 0 0 0 0 0 0 + 3.3210 0.1880 4.0681 H 0 0 0 0 0 0 + 4.8952 -1.6795 3.6233 H 0 0 0 0 0 0 + 5.5497 -2.2218 1.2913 H 0 0 0 0 0 0 + 4.6413 -0.9117 -0.5938 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 35 1 0 0 0 + 19 20 2 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +7-1 + +> <Family> +E + +> <PC_uM> +>9 + +> <TG_uM> +1.400000 + +> <RL_uM> +15.000000 + +> <set> +2 + +$$$$ +7-2 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 51 54 0 0 0 0 0 0 0 0999 V2000 + -5.0741 0.2961 -4.1535 N 0 0 0 0 0 0 + -4.7037 -0.9942 -4.2062 C 0 0 0 0 0 0 + -3.5208 -1.4890 -3.8421 N 0 0 0 0 0 0 + -2.6870 -0.5414 -3.3996 C 0 0 0 0 0 0 + -2.9406 0.8218 -3.3012 C 0 0 0 0 0 0 + -4.2114 1.2334 -3.7025 C 0 0 0 0 0 0 + -1.4184 -0.8241 -2.9690 O 0 0 0 0 0 0 + -0.8750 0.3591 -2.5979 C 0 0 0 0 0 0 + -1.7538 1.4010 -2.7880 C 0 0 0 0 0 0 + -4.6420 2.5350 -3.6663 N 0 0 0 0 0 0 + -5.6284 -1.8773 -4.6776 N 0 0 0 0 0 0 + 0.5187 0.4410 -2.0842 C 0 0 0 0 0 0 + 0.7065 1.7430 -1.3802 N 0 0 0 0 0 0 + 0.1780 2.8724 -2.2010 C 0 0 0 0 0 0 + -1.3589 2.7899 -2.4355 C 0 0 0 0 0 0 + 2.1327 1.9679 -1.0773 C 0 0 0 0 0 0 + 2.6690 1.0161 -0.0273 C 0 0 0 0 0 0 + 2.0946 0.9703 1.2518 C 0 0 0 0 0 0 + 2.5998 0.0992 2.2168 C 0 0 0 0 0 0 + 3.7122 -0.7045 1.9393 C 0 0 0 0 0 0 + 4.2642 -0.6996 0.6532 C 0 0 0 0 0 0 + 3.7586 0.1775 -0.3132 C 0 0 0 0 0 0 + 5.3373 -1.4529 0.2540 O 0 0 0 0 0 0 + 5.2350 -2.8376 0.5949 C 0 0 0 0 0 0 + 4.2258 -1.5041 2.9286 O 0 0 0 0 0 0 + 5.2143 -0.7812 3.6716 C 0 0 0 0 0 0 + 2.0307 0.1109 3.4649 O 0 0 0 0 0 0 + 1.0349 -0.9146 3.5524 C 0 0 0 0 0 0 + -4.0574 3.2889 -3.3305 H 0 0 0 0 0 0 + -5.5828 2.7547 -3.9711 H 0 0 0 0 0 0 + -5.3983 -2.8578 -4.7464 H 0 0 0 0 0 0 + -6.5357 -1.5411 -4.9653 H 0 0 0 0 0 0 + 1.2113 0.3472 -2.9297 H 0 0 0 0 0 0 + 0.6956 -0.3908 -1.3938 H 0 0 0 0 0 0 + 0.6941 2.8986 -3.1707 H 0 0 0 0 0 0 + 0.3831 3.8268 -1.7002 H 0 0 0 0 0 0 + -1.8830 3.0866 -1.5189 H 0 0 0 0 0 0 + -1.6436 3.4881 -3.2299 H 0 0 0 0 0 0 + 2.2725 2.9799 -0.6736 H 0 0 0 0 0 0 + 2.7379 1.9172 -1.9921 H 0 0 0 0 0 0 + 1.2514 1.6152 1.4934 H 0 0 0 0 0 0 + 4.2175 0.2001 -1.3011 H 0 0 0 0 0 0 + 5.7910 -3.4048 -0.1576 H 0 0 0 0 0 0 + 4.1998 -3.1967 0.5877 H 0 0 0 0 0 0 + 5.7063 -3.0235 1.5639 H 0 0 0 0 0 0 + 5.6137 -1.4542 4.4361 H 0 0 0 0 0 0 + 4.7756 0.0854 4.1780 H 0 0 0 0 0 0 + 6.0433 -0.4682 3.0275 H 0 0 0 0 0 0 + 0.5973 -0.8689 4.5539 H 0 0 0 0 0 0 + 1.4745 -1.9089 3.4192 H 0 0 0 0 0 0 + 0.2342 -0.7493 2.8230 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 41 1 0 0 0 + 19 20 2 0 0 0 + 19 27 1 0 0 0 + 20 21 1 0 0 0 + 20 25 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 26 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 27 28 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 +M END +> <Name> +7-2 + +> <Family> +E + +> <PC_uM> +>35 + +> <TG_uM> +>35 + +> <RL_uM> +>35 + +> <set> +2 + +$$$$ +7-3 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 47 50 0 0 0 0 0 0 0 0999 V2000 + -5.2278 0.5347 -3.6683 N 0 0 0 0 0 0 + -4.8921 -0.7624 -3.7703 C 0 0 0 0 0 0 + -3.7213 -1.3014 -3.4309 N 0 0 0 0 0 0 + -2.8617 -0.3938 -2.9555 C 0 0 0 0 0 0 + -3.0793 0.9707 -2.8017 C 0 0 0 0 0 0 + -4.3394 1.4309 -3.1841 C 0 0 0 0 0 0 + -1.5994 -0.7261 -2.5434 O 0 0 0 0 0 0 + -1.0245 0.4264 -2.1259 C 0 0 0 0 0 0 + -1.8768 1.4973 -2.2682 C 0 0 0 0 0 0 + -4.7347 2.7414 -3.0982 N 0 0 0 0 0 0 + -5.8418 -1.6036 -4.2681 N 0 0 0 0 0 0 + 0.3734 0.4502 -1.6179 C 0 0 0 0 0 0 + 0.6047 1.7185 -0.8662 N 0 0 0 0 0 0 + 0.0957 2.8933 -1.6346 C 0 0 0 0 0 0 + -1.4445 2.8594 -1.8594 C 0 0 0 0 0 0 + 2.0418 1.8957 -0.5795 C 0 0 0 0 0 0 + 2.5787 0.8754 0.4020 C 0 0 0 0 0 0 + 2.1003 0.8316 1.7189 C 0 0 0 0 0 0 + 2.5888 -0.1078 2.6314 C 0 0 0 0 0 0 + 3.5720 -1.0163 2.2277 C 0 0 0 0 0 0 + 4.0630 -0.9845 0.9188 C 0 0 0 0 0 0 + 3.5648 -0.0409 0.0148 C 0 0 0 0 0 0 + 5.0215 -1.8135 0.4003 O 0 0 0 0 0 0 + 5.5769 -2.7906 1.2792 C 0 0 0 0 0 0 + 2.0266 -0.0332 3.8774 O 0 0 0 0 0 0 + 2.4785 -0.9749 4.8491 C 0 0 0 0 0 0 + -4.1290 3.4663 -2.7371 H 0 0 0 0 0 0 + -5.6688 2.9978 -3.3944 H 0 0 0 0 0 0 + -5.6399 -2.5877 -4.3655 H 0 0 0 0 0 0 + -6.7425 -1.2351 -4.5360 H 0 0 0 0 0 0 + 1.0581 0.3673 -2.4709 H 0 0 0 0 0 0 + 0.5288 -0.4115 -0.9599 H 0 0 0 0 0 0 + 0.6033 2.9470 -2.6078 H 0 0 0 0 0 0 + 0.3292 3.8207 -1.0971 H 0 0 0 0 0 0 + -1.9544 3.1296 -0.9269 H 0 0 0 0 0 0 + -1.7169 3.5979 -2.6209 H 0 0 0 0 0 0 + 2.2106 2.8814 -0.1250 H 0 0 0 0 0 0 + 2.6293 1.8848 -1.5072 H 0 0 0 0 0 0 + 1.3322 1.5374 2.0346 H 0 0 0 0 0 0 + 3.9545 -1.7467 2.9311 H 0 0 0 0 0 0 + 3.9526 -0.0238 -1.0034 H 0 0 0 0 0 0 + 6.3240 -3.3579 0.7158 H 0 0 0 0 0 0 + 4.8100 -3.4940 1.6195 H 0 0 0 0 0 0 + 6.0859 -2.3158 2.1244 H 0 0 0 0 0 0 + 1.9314 -0.7834 5.7772 H 0 0 0 0 0 0 + 3.5453 -0.8434 5.0571 H 0 0 0 0 0 0 + 2.2564 -2.0003 4.5361 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 19 20 2 0 0 0 + 19 25 1 0 0 0 + 20 21 1 0 0 0 + 20 40 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +7-3 + +> <Family> +E + +> <PC_uM> +>22.8 + +> <TG_uM> +>20.4 + +> <RL_uM> +22.800000 + +> <set> +1 + +$$$$ +7-4 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.5820 -0.1560 -2.9464 N 0 0 0 0 0 0 + -4.3968 -1.4812 -2.8245 C 0 0 0 0 0 0 + -3.2621 -2.0886 -2.4780 N 0 0 0 0 0 0 + -2.2693 -1.2217 -2.2509 C 0 0 0 0 0 0 + -2.3256 0.1643 -2.3441 C 0 0 0 0 0 0 + -3.5614 0.6978 -2.7104 C 0 0 0 0 0 0 + -1.0152 -1.6254 -1.8794 O 0 0 0 0 0 0 + -0.2841 -0.4952 -1.7343 C 0 0 0 0 0 0 + -1.0281 0.6281 -2.0134 C 0 0 0 0 0 0 + -3.8064 2.0405 -2.8456 N 0 0 0 0 0 0 + -5.4738 -2.2762 -3.0799 N 0 0 0 0 0 0 + 1.1513 -0.5503 -1.3490 C 0 0 0 0 0 0 + 1.5857 0.7941 -0.8694 N 0 0 0 0 0 0 + 1.1332 1.8645 -1.8071 C 0 0 0 0 0 0 + -0.4165 1.9785 -1.9056 C 0 0 0 0 0 0 + 3.0554 0.8424 -0.7242 C 0 0 0 0 0 0 + 3.5612 -0.0022 0.4298 C 0 0 0 0 0 0 + 3.2280 0.3918 1.7410 C 0 0 0 0 0 0 + 3.6636 -0.3422 2.8457 C 0 0 0 0 0 0 + 4.4383 -1.4812 2.6535 C 0 0 0 0 0 0 + 4.7801 -1.8927 1.3683 C 0 0 0 0 0 0 + 4.3438 -1.1573 0.2610 C 0 0 0 0 0 0 + 4.8000 -1.7407 -1.3014 Cl 0 0 0 0 0 0 + 4.9761 -2.3887 4.0140 Cl 0 0 0 0 0 0 + -3.0957 2.7398 -2.6763 H 0 0 0 0 0 0 + -4.7330 2.3505 -3.1125 H 0 0 0 0 0 0 + -5.3879 -3.2789 -3.0026 H 0 0 0 0 0 0 + -6.3518 -1.8550 -3.3454 H 0 0 0 0 0 0 + 1.7353 -0.8643 -2.2227 H 0 0 0 0 0 0 + 1.2809 -1.2934 -0.5550 H 0 0 0 0 0 0 + 1.5483 1.6791 -2.8075 H 0 0 0 0 0 0 + 1.5138 2.8382 -1.4746 H 0 0 0 0 0 0 + -0.8027 2.4726 -1.0060 H 0 0 0 0 0 0 + -0.6814 2.5952 -2.7709 H 0 0 0 0 0 0 + 3.3644 1.8734 -0.5009 H 0 0 0 0 0 0 + 3.5492 0.5974 -1.6708 H 0 0 0 0 0 0 + 2.6183 1.2807 1.9038 H 0 0 0 0 0 0 + 3.3922 -0.0172 3.8476 H 0 0 0 0 0 0 + 5.3842 -2.7855 1.2277 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 37 1 0 0 0 + 19 20 2 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 20 24 1 0 0 0 + 21 22 2 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 +M END +> <Name> +7-4 + +> <Family> +E + +> <PC_uM> +22.600000 + +> <TG_uM> +13.100000 + +> <RL_uM> +50.900000 + +> <set> +1 + +$$$$ +7-5 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.8837 -0.1664 -3.0463 N 0 0 0 0 0 0 + -4.7136 -1.4860 -2.8591 C 0 0 0 0 0 0 + -3.5881 -2.0876 -2.4747 N 0 0 0 0 0 0 + -2.5878 -1.2210 -2.2818 C 0 0 0 0 0 0 + -2.6286 0.1593 -2.4421 C 0 0 0 0 0 0 + -3.8557 0.6872 -2.8438 C 0 0 0 0 0 0 + -1.3409 -1.6193 -1.8813 O 0 0 0 0 0 0 + -0.5988 -0.4910 -1.7847 C 0 0 0 0 0 0 + -1.3287 0.6251 -2.1236 C 0 0 0 0 0 0 + -4.0852 2.0243 -3.0457 N 0 0 0 0 0 0 + -5.7972 -2.2812 -3.0839 N 0 0 0 0 0 0 + 0.8329 -0.5426 -1.3843 C 0 0 0 0 0 0 + 1.2812 0.8198 -0.9722 N 0 0 0 0 0 0 + 0.8441 1.8470 -1.9639 C 0 0 0 0 0 0 + -0.7036 1.9726 -2.0761 C 0 0 0 0 0 0 + 2.7493 0.8606 -0.8274 C 0 0 0 0 0 0 + 3.2493 0.0332 0.3396 C 0 0 0 0 0 0 + 2.9054 0.3780 1.6548 C 0 0 0 0 0 0 + 3.3643 -0.3835 2.7323 C 0 0 0 0 0 0 + 4.1739 -1.4998 2.5092 C 0 0 0 0 0 0 + 4.5248 -1.8533 1.2018 C 0 0 0 0 0 0 + 4.0644 -1.0888 0.1234 C 0 0 0 0 0 0 + 4.7071 -2.3994 3.8863 Cl 0 0 0 0 0 0 + 5.5226 -3.2221 0.8513 Cl 0 0 0 0 0 0 + -3.3683 2.7236 -2.9049 H 0 0 0 0 0 0 + -5.0064 2.3306 -3.3348 H 0 0 0 0 0 0 + -5.7228 -3.2797 -2.9569 H 0 0 0 0 0 0 + -6.6689 -1.8642 -3.3756 H 0 0 0 0 0 0 + 1.4215 -0.9109 -2.2337 H 0 0 0 0 0 0 + 0.9454 -1.2441 -0.5507 H 0 0 0 0 0 0 + 1.2615 1.6081 -2.9520 H 0 0 0 0 0 0 + 1.2340 2.8318 -1.6780 H 0 0 0 0 0 0 + -1.0890 2.5127 -1.2030 H 0 0 0 0 0 0 + -0.9573 2.5505 -2.9710 H 0 0 0 0 0 0 + 3.0757 1.8922 -0.6379 H 0 0 0 0 0 0 + 3.2435 0.5526 -1.7584 H 0 0 0 0 0 0 + 2.2716 1.2441 1.8445 H 0 0 0 0 0 0 + 3.0830 -0.0976 3.7436 H 0 0 0 0 0 0 + 4.3409 -1.3692 -0.8917 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 37 1 0 0 0 + 19 20 2 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 22 2 0 0 0 + 21 24 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +7-5 + +> <Family> +E + +> <PC_uM> +24.100000 + +> <TG_uM> +22.300000 + +> <RL_uM> +20.600000 + +> <set> +1 + +$$$$ +7-6 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.5922 -0.1760 -2.7483 N 0 0 0 0 0 0 + -4.4027 -1.5014 -2.6364 C 0 0 0 0 0 0 + -3.2664 -2.1077 -2.2935 N 0 0 0 0 0 0 + -2.2767 -1.2393 -2.0587 C 0 0 0 0 0 0 + -2.3375 0.1472 -2.1411 C 0 0 0 0 0 0 + -3.5746 0.6794 -2.5048 C 0 0 0 0 0 0 + -1.0216 -1.6418 -1.6892 O 0 0 0 0 0 0 + -0.2946 -0.5103 -1.5345 C 0 0 0 0 0 0 + -1.0420 0.6127 -1.8054 C 0 0 0 0 0 0 + -3.8237 2.0223 -2.6303 N 0 0 0 0 0 0 + -5.4769 -2.2980 -2.8986 N 0 0 0 0 0 0 + 1.1408 -0.5632 -1.1486 C 0 0 0 0 0 0 + 1.5684 0.7769 -0.6575 N 0 0 0 0 0 0 + 1.1151 1.8547 -1.5849 C 0 0 0 0 0 0 + -0.4349 1.9641 -1.6856 C 0 0 0 0 0 0 + 3.0347 0.8385 -0.4880 C 0 0 0 0 0 0 + 3.5402 0.0162 0.6825 C 0 0 0 0 0 0 + 3.3233 0.4394 2.0112 C 0 0 0 0 0 0 + 3.7802 -0.3162 3.0981 C 0 0 0 0 0 0 + 4.4641 -1.5082 2.8864 C 0 0 0 0 0 0 + 4.6937 -1.9449 1.5861 C 0 0 0 0 0 0 + 4.2392 -1.1933 0.4949 C 0 0 0 0 0 0 + 4.5812 -1.8353 -1.0767 Cl 0 0 0 0 0 0 + 2.4969 1.9156 2.3877 Cl 0 0 0 0 0 0 + -3.1153 2.7225 -2.4553 H 0 0 0 0 0 0 + -4.7510 2.3314 -2.8959 H 0 0 0 0 0 0 + -5.3877 -3.3009 -2.8284 H 0 0 0 0 0 0 + -6.3562 -1.8777 -3.1612 H 0 0 0 0 0 0 + 1.7251 -0.8658 -2.0258 H 0 0 0 0 0 0 + 1.2721 -1.3127 -0.3611 H 0 0 0 0 0 0 + 1.5340 1.6811 -2.5858 H 0 0 0 0 0 0 + 1.4900 2.8269 -1.2417 H 0 0 0 0 0 0 + -0.8244 2.4496 -0.7827 H 0 0 0 0 0 0 + -0.7002 2.5870 -2.5464 H 0 0 0 0 0 0 + 3.3450 1.8759 -0.3013 H 0 0 0 0 0 0 + 3.5406 0.5806 -1.4253 H 0 0 0 0 0 0 + 3.6062 0.0222 4.1180 H 0 0 0 0 0 0 + 4.8186 -2.0943 3.7319 H 0 0 0 0 0 0 + 5.2312 -2.8784 1.4280 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 24 1 0 0 0 + 19 20 2 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 20 38 1 0 0 0 + 21 22 2 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 +M END +> <Name> +7-6 + +> <Family> +E + +> <PC_uM> +40.500000 + +> <TG_uM> +31.700000 + +> <RL_uM> +81.200000 + +> <set> +0 + +$$$$ +7-7 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 58 61 0 0 0 0 0 0 0 0999 V2000 + -4.5239 1.8664 -5.3010 N 0 0 0 0 0 0 + -4.2458 0.5537 -5.3669 C 0 0 0 0 0 0 + -3.1064 -0.0291 -4.9945 N 0 0 0 0 0 0 + -2.2133 0.8505 -4.5272 C 0 0 0 0 0 0 + -2.3718 2.2265 -4.4090 C 0 0 0 0 0 0 + -3.6039 2.7332 -4.8223 C 0 0 0 0 0 0 + -0.9731 0.4725 -4.0875 O 0 0 0 0 0 0 + -0.3535 1.6083 -3.6882 C 0 0 0 0 0 0 + -1.1554 2.7117 -3.8680 C 0 0 0 0 0 0 + -3.9418 4.0615 -4.7723 N 0 0 0 0 0 0 + -5.2251 -0.2550 -5.8611 N 0 0 0 0 0 0 + 1.0363 1.5836 -3.1564 C 0 0 0 0 0 0 + 1.3000 2.8533 -2.4186 N 0 0 0 0 0 0 + 0.8632 4.0349 -3.2196 C 0 0 0 0 0 0 + -0.6712 4.0632 -3.4812 C 0 0 0 0 0 0 + 2.7341 2.9752 -2.0903 C 0 0 0 0 0 0 + 3.2095 1.9487 -1.0798 C 0 0 0 0 0 0 + 2.5496 1.7915 0.1491 C 0 0 0 0 0 0 + 2.9973 0.8556 1.0860 C 0 0 0 0 0 0 + 4.1199 0.0690 0.8087 C 0 0 0 0 0 0 + 4.7991 0.2382 -0.4036 C 0 0 0 0 0 0 + 4.3445 1.1686 -1.3429 C 0 0 0 0 0 0 + 4.6388 -0.9286 1.7851 C 0 0 0 0 0 0 + 5.8417 -1.1679 1.8485 O 0 0 0 0 0 0 + 3.7012 -1.5745 2.5593 N 0 0 0 0 0 0 + 4.0716 -2.6166 3.5144 C 0 0 0 0 0 0 + 4.2810 -3.9431 2.7665 C 0 0 0 0 0 0 + 3.0133 -2.8201 4.6072 C 0 0 0 0 0 0 + 5.1984 -4.7338 3.3707 O 0 0 0 0 0 0 + 3.6904 -4.3208 1.7620 O 0 0 0 0 0 0 + 2.8597 -1.6176 5.5406 C 0 0 0 0 0 0 + 1.9671 -0.5384 4.9823 C 0 0 0 0 0 0 + 2.0385 0.5934 5.7151 O 0 0 0 0 0 0 + 1.2250 -0.6229 4.0152 O 0 0 0 0 0 0 + -3.3118 4.7667 -4.4139 H 0 0 0 0 0 0 + -4.8602 4.3510 -5.0868 H 0 0 0 0 0 0 + -5.0679 -1.2496 -5.9312 H 0 0 0 0 0 0 + -6.1023 0.1482 -6.1558 H 0 0 0 0 0 0 + 1.7328 1.4635 -3.9955 H 0 0 0 0 0 0 + 1.1478 0.7251 -2.4855 H 0 0 0 0 0 0 + 1.3959 4.0478 -4.1808 H 0 0 0 0 0 0 + 1.1237 4.9611 -2.6929 H 0 0 0 0 0 0 + -1.1901 4.3779 -2.5677 H 0 0 0 0 0 0 + -0.8931 4.7941 -4.2660 H 0 0 0 0 0 0 + 2.9293 3.9584 -1.6417 H 0 0 0 0 0 0 + 3.3418 2.9245 -3.0036 H 0 0 0 0 0 0 + 1.6775 2.4016 0.3821 H 0 0 0 0 0 0 + 2.4713 0.7713 2.0330 H 0 0 0 0 0 0 + 5.6820 -0.3575 -0.6280 H 0 0 0 0 0 0 + 4.8875 1.2799 -2.2810 H 0 0 0 0 0 0 + 2.7126 -1.4408 2.3626 H 0 0 0 0 0 0 + 5.0331 -2.3311 3.9591 H 0 0 0 0 0 0 + 3.3102 -3.6828 5.2184 H 0 0 0 0 0 0 + 2.0492 -3.0844 4.1548 H 0 0 0 0 0 0 + 5.2485 -5.5550 2.8245 H 0 0 0 0 0 0 + 3.8409 -1.1897 5.7733 H 0 0 0 0 0 0 + 2.3973 -1.9538 6.4760 H 0 0 0 0 0 0 + 1.4108 1.2280 5.2929 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 15 1 0 0 0 + 10 35 1 0 0 0 + 10 36 1 0 0 0 + 11 37 1 0 0 0 + 11 38 1 0 0 0 + 12 13 1 0 0 0 + 12 39 1 0 0 0 + 12 40 1 0 0 0 + 13 14 1 0 0 0 + 13 16 1 0 0 0 + 14 15 1 0 0 0 + 14 41 1 0 0 0 + 14 42 1 0 0 0 + 15 43 1 0 0 0 + 15 44 1 0 0 0 + 16 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 47 1 0 0 0 + 19 20 2 0 0 0 + 19 48 1 0 0 0 + 20 21 1 0 0 0 + 20 23 1 0 0 0 + 21 22 2 0 0 0 + 21 49 1 0 0 0 + 22 50 1 0 0 0 + 23 24 2 0 0 0 + 23 25 1 0 0 0 + 25 26 1 0 0 0 + 25 51 1 0 0 0 + 26 27 1 0 0 0 + 26 28 1 0 0 0 + 26 52 1 0 0 0 + 27 29 1 0 0 0 + 27 30 2 0 0 0 + 28 31 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 + 29 55 1 0 0 0 + 31 32 1 0 0 0 + 31 56 1 0 0 0 + 31 57 1 0 0 0 + 32 33 1 0 0 0 + 32 34 2 0 0 0 + 33 58 1 0 0 0 +M END +> <Name> +7-7 + +> <Family> +E + +> <PC_uM> +10.900000 + +> <TG_uM> +21.500000 + +> <RL_uM> +85.800000 + +> <set> +2 + +$$$$ +1-Methotrexate + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.6420 -3.9946 1.1248 N 0 0 0 0 0 0 + -5.9347 -5.0567 0.7500 C 0 0 0 0 0 0 + -4.6325 -5.0368 0.4830 N 0 0 0 0 0 0 + -3.9943 -3.8765 0.6031 C 0 0 0 0 0 0 + -4.6202 -2.6841 0.9875 C 0 0 0 0 0 0 + -5.9845 -2.8263 1.2251 C 0 0 0 0 0 0 + -2.6826 -3.8805 0.3365 N 0 0 0 0 0 0 + -2.0048 -2.7062 0.4564 C 0 0 0 0 0 0 + -2.6099 -1.5237 0.8414 C 0 0 0 0 0 0 + -3.9400 -1.4990 1.1075 N 0 0 0 0 0 0 + -1.8132 -0.2413 0.9721 C 0 0 0 0 0 0 + -1.4074 0.3110 -0.3405 N 0 0 0 0 0 0 + -0.0949 0.7341 -0.5311 C 0 0 0 0 0 0 + 0.2203 1.9063 -1.2391 C 0 0 0 0 0 0 + 1.5437 2.3312 -1.4232 C 0 0 0 0 0 0 + 2.6040 1.5769 -0.9203 C 0 0 0 0 0 0 + 2.3224 0.4027 -0.2216 C 0 0 0 0 0 0 + 0.9927 -0.0071 -0.0384 C 0 0 0 0 0 0 + -6.7449 -1.7492 1.6636 N 0 0 0 0 0 0 + -6.5900 -6.2427 0.6350 N 0 0 0 0 0 0 + 3.9936 2.0762 -1.1175 C 0 0 0 0 0 0 + 4.2057 3.2772 -1.2728 O 0 0 0 0 0 0 + 4.9939 1.1355 -1.1319 N 0 0 0 0 0 0 + 6.4121 1.4770 -1.2926 C 0 0 0 0 0 0 + 7.2028 0.2495 -1.7842 C 0 0 0 0 0 0 + 8.3946 0.2240 -2.0648 O 0 0 0 0 0 0 + 6.4500 -0.8744 -1.8747 O 0 0 0 0 0 0 + 6.9787 1.9892 0.0390 C 0 0 0 0 0 0 + 8.2528 2.8121 -0.1399 C 0 0 0 0 0 0 + 8.6609 3.4666 1.1519 C 0 0 0 0 0 0 + 8.7003 4.6709 1.3622 O 0 0 0 0 0 0 + 9.0124 2.5713 2.0968 O 0 0 0 0 0 0 + -2.4832 0.8805 -1.1590 C 0 0 0 0 0 0 + -0.9436 -2.7515 0.2295 H 0 0 0 0 0 0 + -0.9667 -0.4307 1.6425 H 0 0 0 0 0 0 + -2.4279 0.5086 1.4882 H 0 0 0 0 0 0 + -0.5622 2.5418 -1.6500 H 0 0 0 0 0 0 + 1.7317 3.2564 -1.9649 H 0 0 0 0 0 0 + 3.1146 -0.2050 0.2085 H 0 0 0 0 0 0 + 0.8334 -0.9445 0.4907 H 0 0 0 0 0 0 + -6.4560 -0.8205 1.3702 H 0 0 0 0 0 0 + -7.7394 -1.9070 1.7832 H 0 0 0 0 0 0 + -6.0901 -7.0719 0.3499 H 0 0 0 0 0 0 + -7.5804 -6.2858 0.8279 H 0 0 0 0 0 0 + 4.7742 0.1424 -1.1218 H 0 0 0 0 0 0 + 6.4690 2.2441 -2.0737 H 0 0 0 0 0 0 + 7.0611 -1.5816 -2.1920 H 0 0 0 0 0 0 + 7.1717 1.1454 0.7143 H 0 0 0 0 0 0 + 6.2344 2.6149 0.5493 H 0 0 0 0 0 0 + 8.0898 3.6070 -0.8767 H 0 0 0 0 0 0 + 9.0898 2.2050 -0.4982 H 0 0 0 0 0 0 + 9.2636 3.0976 2.8935 H 0 0 0 0 0 0 + -2.2222 0.8543 -2.2230 H 0 0 0 0 0 0 + -2.6942 1.9134 -0.8612 H 0 0 0 0 0 0 + -3.4111 0.3100 -1.0516 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-Methotrexate + +> <Family> +F.1 + +> <PC_uM> +0.001300 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.002500 + +> <set> +1 + +$$$$ +1-29630 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.9179 -3.7044 1.1295 N 0 0 0 0 0 0 + -6.2848 -4.8670 0.9973 C 0 0 0 0 0 0 + -4.9684 -4.9951 0.8652 N 0 0 0 0 0 0 + -4.2363 -3.8857 0.8630 C 0 0 0 0 0 0 + -4.7762 -2.5989 0.9877 C 0 0 0 0 0 0 + -6.1636 -2.5914 1.1116 C 0 0 0 0 0 0 + -2.9130 -4.0400 0.7339 N 0 0 0 0 0 0 + -2.1400 -2.9210 0.7249 C 0 0 0 0 0 0 + -2.6607 -1.6456 0.8493 C 0 0 0 0 0 0 + -3.9991 -1.4679 0.9789 N 0 0 0 0 0 0 + -1.7567 -0.4300 0.8179 C 0 0 0 0 0 0 + -1.2526 -0.1570 -0.5382 N 0 0 0 0 0 0 + 0.0337 0.4012 -0.6445 C 0 0 0 0 0 0 + 0.3652 1.7042 -0.2083 C 0 0 0 0 0 0 + 1.6624 2.2140 -0.3507 C 0 0 0 0 0 0 + 2.6709 1.4371 -0.9264 C 0 0 0 0 0 0 + 2.3719 0.1523 -1.3809 C 0 0 0 0 0 0 + 1.0734 -0.3528 -1.2406 C 0 0 0 0 0 0 + -6.8526 -1.4001 1.3022 N 0 0 0 0 0 0 + -7.0356 -6.0007 0.9999 N 0 0 0 0 0 0 + 4.0292 2.0311 -1.0697 C 0 0 0 0 0 0 + 4.1610 3.2452 -1.2033 O 0 0 0 0 0 0 + 5.0907 1.1620 -1.0235 N 0 0 0 0 0 0 + 6.4874 1.5833 -1.1981 C 0 0 0 0 0 0 + 7.3503 0.3760 -1.6153 C 0 0 0 0 0 0 + 8.5395 0.4041 -1.9062 O 0 0 0 0 0 0 + 6.6698 -0.7969 -1.6142 O 0 0 0 0 0 0 + 7.0222 2.2057 0.0999 C 0 0 0 0 0 0 + 8.2632 3.0679 -0.1291 C 0 0 0 0 0 0 + 8.6556 3.8195 1.1144 C 0 0 0 0 0 0 + 8.7478 5.0353 1.2134 O 0 0 0 0 0 0 + 8.9500 3.0028 2.1462 O 0 0 0 0 0 0 + -2.2086 0.2822 -1.5535 C 0 0 0 0 0 0 + 0.7818 -1.9576 -1.8362 Cl 0 0 0 0 0 0 + -0.8030 2.7659 0.5088 Cl 0 0 0 0 0 0 + -1.0725 -3.0864 0.6112 H 0 0 0 0 0 0 + -0.9288 -0.6095 1.5168 H 0 0 0 0 0 0 + -2.3162 0.4325 1.1983 H 0 0 0 0 0 0 + 1.8880 3.2222 -0.0080 H 0 0 0 0 0 0 + 3.1295 -0.4560 -1.8681 H 0 0 0 0 0 0 + -6.4507 -0.5558 0.9048 H 0 0 0 0 0 0 + -7.8639 -1.4555 1.3492 H 0 0 0 0 0 0 + -6.5897 -6.9012 0.9019 H 0 0 0 0 0 0 + -8.0386 -5.9361 1.0949 H 0 0 0 0 0 0 + 4.9467 0.1658 -0.8804 H 0 0 0 0 0 0 + 6.5009 2.3056 -2.0224 H 0 0 0 0 0 0 + 7.3232 -1.4856 -1.8855 H 0 0 0 0 0 0 + 7.2455 1.4156 0.8287 H 0 0 0 0 0 0 + 6.2490 2.8304 0.5655 H 0 0 0 0 0 0 + 8.0648 3.8079 -0.9133 H 0 0 0 0 0 0 + 9.1234 2.4730 -0.4509 H 0 0 0 0 0 0 + 9.2137 3.5908 2.8946 H 0 0 0 0 0 0 + -1.7418 0.3322 -2.5440 H 0 0 0 0 0 0 + -2.6221 1.2670 -1.3136 H 0 0 0 0 0 0 + -3.0416 -0.4240 -1.6302 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 37 1 0 0 0 + 11 38 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 40 1 0 0 0 + 18 34 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-29630 + +> <Family> +F.1 + +> <PC_uM> +0.000035 + +> <TG_uM> +0.001230 + +> <RL_uM> +0.000330 + +> <set> +0 + +$$$$ +1-98535 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -7.2694 -1.1830 1.1990 N 0 0 0 0 0 0 + -7.5164 -2.4812 1.0467 C 0 0 0 0 0 0 + -6.6008 -3.3875 0.7203 N 0 0 0 0 0 0 + -5.3533 -2.9673 0.5365 C 0 0 0 0 0 0 + -4.9575 -1.6292 0.6639 C 0 0 0 0 0 0 + -6.0051 -0.7729 0.9948 C 0 0 0 0 0 0 + -4.4500 -3.9008 0.2126 N 0 0 0 0 0 0 + -3.1649 -3.5011 0.0184 C 0 0 0 0 0 0 + -2.7590 -2.1844 0.1419 C 0 0 0 0 0 0 + -3.6621 -1.2213 0.4679 N 0 0 0 0 0 0 + -1.3056 -1.8150 -0.0969 C 0 0 0 0 0 0 + -1.0775 -0.3929 0.1373 N 0 0 0 0 0 0 + 0.1285 0.2525 -0.0036 C 0 0 0 0 0 0 + 0.1986 1.6273 0.2540 C 0 0 0 0 0 0 + 1.3998 2.3363 0.1253 C 0 0 0 0 0 0 + 2.5705 1.6770 -0.2599 C 0 0 0 0 0 0 + 2.5151 0.3071 -0.5310 C 0 0 0 0 0 0 + 1.3056 -0.3920 -0.3989 C 0 0 0 0 0 0 + -5.7758 0.5814 1.2069 N 0 0 0 0 0 0 + -8.7925 -2.9098 1.2402 N 0 0 0 0 0 0 + 3.8257 2.4724 -0.3942 C 0 0 0 0 0 0 + 3.7760 3.6818 -0.6086 O 0 0 0 0 0 0 + 5.0115 1.7951 -0.2480 N 0 0 0 0 0 0 + 6.3292 2.4314 -0.4044 C 0 0 0 0 0 0 + 7.4049 1.3575 -0.6484 C 0 0 0 0 0 0 + 8.5995 1.5621 -0.8236 O 0 0 0 0 0 0 + 6.9168 0.0930 -0.6378 O 0 0 0 0 0 0 + 6.7019 3.2333 0.8417 C 0 0 0 0 0 0 + 7.7635 4.2544 0.5333 C 0 0 0 0 0 0 + 8.0332 4.7335 -0.5577 O 0 0 0 0 0 0 + 8.4072 4.6558 1.6517 O 0 0 0 0 0 0 + -2.4625 -4.2878 -0.2442 H 0 0 0 0 0 0 + -1.0524 -2.0668 -1.1333 H 0 0 0 0 0 0 + -0.6806 -2.4061 0.5823 H 0 0 0 0 0 0 + -1.9069 0.1297 0.4231 H 0 0 0 0 0 0 + -0.6948 2.1703 0.5611 H 0 0 0 0 0 0 + 1.4093 3.4042 0.3350 H 0 0 0 0 0 0 + 3.3908 -0.2409 -0.8695 H 0 0 0 0 0 0 + 1.3107 -1.4572 -0.6221 H 0 0 0 0 0 0 + -5.0140 1.0133 0.6917 H 0 0 0 0 0 0 + -6.5852 1.1583 1.4066 H 0 0 0 0 0 0 + -9.0167 -3.8885 1.1355 H 0 0 0 0 0 0 + -9.5105 -2.2459 1.4908 H 0 0 0 0 0 0 + 5.0238 0.7987 -0.0458 H 0 0 0 0 0 0 + 6.2733 3.0553 -1.3037 H 0 0 0 0 0 0 + 7.6916 -0.4961 -0.8029 H 0 0 0 0 0 0 + 7.0678 2.5630 1.6289 H 0 0 0 0 0 0 + 5.8385 3.7807 1.2361 H 0 0 0 0 0 0 + 9.0624 5.3364 1.3619 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 13 1 0 0 0 + 12 35 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 36 1 0 0 0 + 15 16 2 0 0 0 + 15 37 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 38 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 45 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 46 1 0 0 0 + 28 29 1 0 0 0 + 28 47 1 0 0 0 + 28 48 1 0 0 0 + 29 30 2 0 0 0 + 29 31 1 0 0 0 + 31 49 1 0 0 0 +M END +> <Name> +1-98535 + +> <Family> +F.1 + +> <PC_uM> +0.028000 + +> <TG_uM> +N/A + +> <RL_uM> +0.017000 + +> <set> +0 + +$$$$ +1-98579 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.8761 -3.7873 0.9942 N 0 0 0 0 0 0 + -6.1980 -4.9301 0.9362 C 0 0 0 0 0 0 + -4.8724 -5.0153 0.8837 N 0 0 0 0 0 0 + -4.1787 -3.8807 0.8910 C 0 0 0 0 0 0 + -4.7677 -2.6111 0.9471 C 0 0 0 0 0 0 + -6.1597 -2.6495 0.9869 C 0 0 0 0 0 0 + -2.8457 -3.9922 0.8439 N 0 0 0 0 0 0 + -2.1113 -2.8474 0.8484 C 0 0 0 0 0 0 + -2.6797 -1.5881 0.9085 C 0 0 0 0 0 0 + -4.0292 -1.4546 0.9545 N 0 0 0 0 0 0 + -1.8167 -0.3421 0.8968 C 0 0 0 0 0 0 + -1.2932 -0.0515 -0.4468 N 0 0 0 0 0 0 + -0.0007 0.4813 -0.5525 C 0 0 0 0 0 0 + 0.3579 1.7790 -0.1262 C 0 0 0 0 0 0 + 1.6660 2.2623 -0.2820 C 0 0 0 0 0 0 + 2.6562 1.4659 -0.8639 C 0 0 0 0 0 0 + 2.3301 0.1842 -1.3056 C 0 0 0 0 0 0 + 1.0233 -0.2950 -1.1507 C 0 0 0 0 0 0 + -6.9006 -1.4793 1.0984 N 0 0 0 0 0 0 + -6.9104 -6.0880 0.9317 N 0 0 0 0 0 0 + 4.0206 2.0403 -1.0330 C 0 0 0 0 0 0 + 4.1677 3.2536 -1.1597 O 0 0 0 0 0 0 + 5.0710 1.1571 -1.0208 N 0 0 0 0 0 0 + 6.4685 1.5639 -1.2198 C 0 0 0 0 0 0 + 7.3084 0.3580 -1.6844 C 0 0 0 0 0 0 + 8.4966 0.3765 -1.9794 O 0 0 0 0 0 0 + 6.6053 -0.8002 -1.7333 O 0 0 0 0 0 0 + 7.0385 2.1546 0.0779 C 0 0 0 0 0 0 + 8.2836 3.0082 -0.1605 C 0 0 0 0 0 0 + 8.6987 3.7469 1.0838 C 0 0 0 0 0 0 + 8.8542 4.9569 1.1753 O 0 0 0 0 0 0 + 8.9397 2.9238 2.1239 O 0 0 0 0 0 0 + -2.2344 0.3494 -1.4903 C 0 0 0 0 0 0 + 0.7003 -1.8988 -1.7348 Cl 0 0 0 0 0 0 + -0.8853 2.9928 0.6572 Br 0 0 0 0 0 0 + -1.0336 -2.9787 0.8014 H 0 0 0 0 0 0 + -0.9993 -0.4882 1.6153 H 0 0 0 0 0 0 + -2.4169 0.4995 1.2611 H 0 0 0 0 0 0 + 1.9170 3.2685 0.0515 H 0 0 0 0 0 0 + 3.0708 -0.4419 -1.7958 H 0 0 0 0 0 0 + -6.5088 -0.6352 0.6918 H 0 0 0 0 0 0 + -7.9101 -1.5737 1.0856 H 0 0 0 0 0 0 + -6.4322 -6.9758 0.8986 H 0 0 0 0 0 0 + -7.9189 -6.0538 0.9716 H 0 0 0 0 0 0 + 4.9178 0.1614 -0.8853 H 0 0 0 0 0 0 + 6.4717 2.3036 -2.0284 H 0 0 0 0 0 0 + 7.2433 -1.4872 -2.0428 H 0 0 0 0 0 0 + 7.2688 1.3476 0.7859 H 0 0 0 0 0 0 + 6.2819 2.7782 0.5721 H 0 0 0 0 0 0 + 8.0795 3.7565 -0.9355 H 0 0 0 0 0 0 + 9.1340 2.4082 -0.4982 H 0 0 0 0 0 0 + 9.2180 3.5028 2.8738 H 0 0 0 0 0 0 + -1.7483 0.3951 -2.4714 H 0 0 0 0 0 0 + -2.6736 1.3282 -1.2752 H 0 0 0 0 0 0 + -3.0504 -0.3749 -1.5748 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 37 1 0 0 0 + 11 38 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 40 1 0 0 0 + 18 34 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-98579 + +> <Family> +F.1 + +> <PC_uM> +0.000210 + +> <TG_uM> +0.000930 + +> <RL_uM> +0.001450 + +> <set> +0 + +$$$$ +1-98580 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.5267 -2.1426 2.1428 N 0 0 0 0 0 0 + -6.7648 -3.4363 1.9455 C 0 0 0 0 0 0 + -5.9236 -4.2728 1.3463 N 0 0 0 0 0 0 + -4.7647 -3.7823 0.9187 C 0 0 0 0 0 0 + -4.3890 -2.4408 1.0619 C 0 0 0 0 0 0 + -5.3549 -1.6605 1.6922 C 0 0 0 0 0 0 + -3.9315 -4.6449 0.3251 N 0 0 0 0 0 0 + -2.7389 -4.1699 -0.1244 C 0 0 0 0 0 0 + -2.3593 -2.8441 -0.0040 C 0 0 0 0 0 0 + -3.1864 -1.9602 0.6107 N 0 0 0 0 0 0 + -0.9915 -2.3950 -0.4922 C 0 0 0 0 0 0 + -1.0164 -1.0740 -1.1560 N 0 0 0 0 0 0 + 0.1711 -0.3286 -1.1265 C 0 0 0 0 0 0 + 0.1899 1.0264 -0.7361 C 0 0 0 0 0 0 + 1.3800 1.7655 -0.7312 C 0 0 0 0 0 0 + 2.5848 1.1656 -1.1133 C 0 0 0 0 0 0 + 2.5825 -0.1720 -1.5188 C 0 0 0 0 0 0 + 1.3894 -0.9060 -1.5216 C 0 0 0 0 0 0 + -5.1187 -0.3176 1.9586 N 0 0 0 0 0 0 + -7.9485 -3.9372 2.3898 N 0 0 0 0 0 0 + 3.8261 1.9942 -1.1010 C 0 0 0 0 0 0 + 3.7562 3.2165 -1.2079 O 0 0 0 0 0 0 + 5.0166 1.3271 -0.9487 N 0 0 0 0 0 0 + 6.3260 1.9926 -0.9650 C 0 0 0 0 0 0 + 7.4234 0.9780 -1.3427 C 0 0 0 0 0 0 + 8.6097 1.2277 -1.5155 O 0 0 0 0 0 0 + 6.9658 -0.2937 -1.4529 O 0 0 0 0 0 0 + 6.6175 2.6198 0.4057 C 0 0 0 0 0 0 + 7.7086 3.6870 0.3463 C 0 0 0 0 0 0 + 7.8733 4.3694 1.6769 C 0 0 0 0 0 0 + 7.5873 5.5323 1.9250 O 0 0 0 0 0 0 + 8.4003 3.5540 2.6132 O 0 0 0 0 0 0 + -1.7510 -0.9727 -2.4191 C 0 0 0 0 0 0 + -1.3900 1.9168 -0.1522 Br 0 0 0 0 0 0 + -2.0903 -4.9065 -0.5911 H 0 0 0 0 0 0 + -0.5778 -3.1395 -1.1839 H 0 0 0 0 0 0 + -0.3425 -2.3638 0.3928 H 0 0 0 0 0 0 + 1.3714 2.8080 -0.4195 H 0 0 0 0 0 0 + 3.4891 -0.6627 -1.8642 H 0 0 0 0 0 0 + 1.4246 -1.9397 -1.8624 H 0 0 0 0 0 0 + -4.4848 0.1788 1.3387 H 0 0 0 0 0 0 + -5.8727 0.2116 2.3809 H 0 0 0 0 0 0 + -8.1600 -4.9163 2.2652 H 0 0 0 0 0 0 + -8.6067 -3.3286 2.8542 H 0 0 0 0 0 0 + 5.0402 0.3175 -0.8340 H 0 0 0 0 0 0 + 6.2886 2.7541 -1.7525 H 0 0 0 0 0 0 + 7.7522 -0.8414 -1.6893 H 0 0 0 0 0 0 + 6.8989 1.8376 1.1229 H 0 0 0 0 0 0 + 5.7065 3.0811 0.8094 H 0 0 0 0 0 0 + 7.4510 4.4544 -0.3928 H 0 0 0 0 0 0 + 8.6783 3.2728 0.0537 H 0 0 0 0 0 0 + 8.4752 4.0940 3.4367 H 0 0 0 0 0 0 + -1.8627 0.0687 -2.7406 H 0 0 0 0 0 0 + -2.7599 -1.3854 -2.3186 H 0 0 0 0 0 0 + -1.2354 -1.5259 -3.2122 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-98580 + +> <Family> +F.1 + +> <PC_uM> +0.001090 + +> <TG_uM> +0.000950 + +> <RL_uM> +0.000550 + +> <set> +1 + +$$$$ +1-107146 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.5322 -4.5478 2.5210 N 0 0 0 0 0 0 + -6.0144 -5.5455 1.8097 C 0 0 0 0 0 0 + -4.7665 -5.5749 1.3537 N 0 0 0 0 0 0 + -3.9837 -4.5359 1.6268 C 0 0 0 0 0 0 + -4.4004 -3.4243 2.3706 C 0 0 0 0 0 0 + -5.7218 -3.5122 2.8016 C 0 0 0 0 0 0 + -2.7344 -4.5846 1.1491 N 0 0 0 0 0 0 + -1.9110 -3.5350 1.4151 C 0 0 0 0 0 0 + -2.3063 -2.4369 2.1571 C 0 0 0 0 0 0 + -3.5699 -2.3662 2.6452 N 0 0 0 0 0 0 + -1.3472 -1.2960 2.4277 C 0 0 0 0 0 0 + -1.0729 -0.4857 1.2180 N 0 0 0 0 0 0 + 0.2209 0.0286 1.0729 C 0 0 0 0 0 0 + 0.5083 1.3920 0.8578 C 0 0 0 0 0 0 + 1.8116 1.8716 0.7181 C 0 0 0 0 0 0 + 2.8904 0.9888 0.7696 C 0 0 0 0 0 0 + 2.6442 -0.3708 0.9764 C 0 0 0 0 0 0 + 1.3280 -0.8370 1.1223 C 0 0 0 0 0 0 + -6.3098 -2.4676 3.5045 N 0 0 0 0 0 0 + -6.8183 -6.6060 1.5295 N 0 0 0 0 0 0 + 4.2663 1.5437 0.6310 C 0 0 0 0 0 0 + 4.4992 2.7042 0.9610 O 0 0 0 0 0 0 + 5.2227 0.7091 0.1082 N 0 0 0 0 0 0 + 6.6298 1.0977 -0.0585 C 0 0 0 0 0 0 + 7.5155 -0.1613 -0.1413 C 0 0 0 0 0 0 + 8.7372 -0.1813 -0.2213 O 0 0 0 0 0 0 + 6.8081 -1.3181 -0.1396 O 0 0 0 0 0 0 + 6.7965 1.9645 -1.3155 C 0 0 0 0 0 0 + 8.0961 2.7652 -1.3123 C 0 0 0 0 0 0 + 8.1537 3.6868 -2.4996 C 0 0 0 0 0 0 + 8.6119 3.4096 -3.5992 O 0 0 0 0 0 0 + 7.6062 4.8923 -2.2430 O 0 0 0 0 0 0 + -2.2070 0.2671 0.6730 C 0 0 0 0 0 0 + -0.4818 2.2978 0.8122 F 0 0 0 0 0 0 + -0.9079 -3.6059 1.0038 H 0 0 0 0 0 0 + -0.4383 -1.7250 2.8664 H 0 0 0 0 0 0 + -1.7718 -0.6420 3.2008 H 0 0 0 0 0 0 + 1.9668 2.9363 0.5676 H 0 0 0 0 0 0 + 3.4576 -1.0893 1.0471 H 0 0 0 0 0 0 + 1.1842 -1.9081 1.2581 H 0 0 0 0 0 0 + -5.7059 -1.8950 4.0873 H 0 0 0 0 0 0 + -7.2626 -2.6065 3.8226 H 0 0 0 0 0 0 + -6.4608 -7.3820 0.9923 H 0 0 0 0 0 0 + -7.7726 -6.6110 1.8594 H 0 0 0 0 0 0 + 4.9907 -0.2392 -0.1755 H 0 0 0 0 0 0 + 6.9170 1.6489 0.8445 H 0 0 0 0 0 0 + 7.4779 -2.0409 -0.1962 H 0 0 0 0 0 0 + 5.9569 2.6669 -1.4001 H 0 0 0 0 0 0 + 6.7517 1.3379 -2.2160 H 0 0 0 0 0 0 + 8.9750 2.1144 -1.3572 H 0 0 0 0 0 0 + 8.1941 3.3608 -0.3974 H 0 0 0 0 0 0 + 7.6832 5.4124 -3.0793 H 0 0 0 0 0 0 + -1.9832 0.6498 -0.3292 H 0 0 0 0 0 0 + -2.4778 1.0999 1.3306 H 0 0 0 0 0 0 + -3.0881 -0.3742 0.5673 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-107146 + +> <Family> +F.1 + +> <PC_uM> +0.000720 + +> <TG_uM> +0.011900 + +> <RL_uM> +0.000360 + +> <set> +0 + +$$$$ +1-117356 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.5096 -4.5516 2.5462 N 0 0 0 0 0 0 + -6.0163 -5.5169 1.7744 C 0 0 0 0 0 0 + -4.7785 -5.5342 1.2897 N 0 0 0 0 0 0 + -3.9822 -4.5127 1.5903 C 0 0 0 0 0 0 + -4.3775 -3.4339 2.3910 C 0 0 0 0 0 0 + -5.6858 -3.5351 2.8543 C 0 0 0 0 0 0 + -2.7437 -4.5434 1.0830 N 0 0 0 0 0 0 + -1.9142 -3.5038 1.3693 C 0 0 0 0 0 0 + -2.2936 -2.4350 2.1612 C 0 0 0 0 0 0 + -3.5421 -2.3884 2.6877 N 0 0 0 0 0 0 + -1.3400 -1.2931 2.4422 C 0 0 0 0 0 0 + -1.0620 -0.4780 1.2363 N 0 0 0 0 0 0 + 0.2307 0.0189 1.0737 C 0 0 0 0 0 0 + 0.4882 1.3642 0.7673 C 0 0 0 0 0 0 + 1.7946 1.8506 0.6205 C 0 0 0 0 0 0 + 2.8872 0.9922 0.7562 C 0 0 0 0 0 0 + 2.6585 -0.3528 1.0480 C 0 0 0 0 0 0 + 1.3469 -0.8262 1.1977 C 0 0 0 0 0 0 + -6.2448 -2.5208 3.6224 N 0 0 0 0 0 0 + -6.8376 -6.5530 1.4559 N 0 0 0 0 0 0 + 4.2588 1.5532 0.6107 C 0 0 0 0 0 0 + 4.4832 2.7254 0.9035 O 0 0 0 0 0 0 + 5.2207 0.7048 0.1217 N 0 0 0 0 0 0 + 6.6258 1.0910 -0.0546 C 0 0 0 0 0 0 + 7.5102 -0.1688 -0.1368 C 0 0 0 0 0 0 + 8.7302 -0.1902 -0.2383 O 0 0 0 0 0 0 + 6.8027 -1.3256 -0.1052 O 0 0 0 0 0 0 + 6.7855 1.9496 -1.3177 C 0 0 0 0 0 0 + 8.0699 2.7732 -1.3093 C 0 0 0 0 0 0 + 8.1216 3.6803 -2.5077 C 0 0 0 0 0 0 + 8.5714 3.3887 -3.6069 O 0 0 0 0 0 0 + 7.5749 4.8885 -2.2627 O 0 0 0 0 0 0 + -2.1963 0.2736 0.6873 C 0 0 0 0 0 0 + -0.9223 -3.5563 0.9290 H 0 0 0 0 0 0 + -0.4353 -1.7202 2.8902 H 0 0 0 0 0 0 + -1.7735 -0.6408 3.2110 H 0 0 0 0 0 0 + -0.3239 2.0812 0.6614 H 0 0 0 0 0 0 + 1.9450 2.9053 0.3968 H 0 0 0 0 0 0 + 3.4811 -1.0509 1.1829 H 0 0 0 0 0 0 + 1.2169 -1.8884 1.3994 H 0 0 0 0 0 0 + -5.6169 -1.9745 4.2055 H 0 0 0 0 0 0 + -7.1873 -2.6658 3.9659 H 0 0 0 0 0 0 + -6.5023 -7.2973 0.8614 H 0 0 0 0 0 0 + -7.7887 -6.5587 1.7942 H 0 0 0 0 0 0 + 4.9902 -0.2526 -0.1317 H 0 0 0 0 0 0 + 6.9173 1.6463 0.8443 H 0 0 0 0 0 0 + 7.4717 -2.0495 -0.1611 H 0 0 0 0 0 0 + 5.9352 2.6371 -1.4158 H 0 0 0 0 0 0 + 6.7583 1.3150 -2.2134 H 0 0 0 0 0 0 + 8.9613 2.1381 -1.3356 H 0 0 0 0 0 0 + 8.1455 3.3818 -0.4005 H 0 0 0 0 0 0 + 7.6463 5.3980 -3.1057 H 0 0 0 0 0 0 + -1.9965 0.5920 -0.3422 H 0 0 0 0 0 0 + -2.4162 1.1523 1.3032 H 0 0 0 0 0 0 + -3.1001 -0.3430 0.6505 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-117356 + +> <Family> +F.1 + +> <PC_uM> +0.000880 + +> <TG_uM> +N/A + +> <RL_uM> +0.006200 + +> <set> +0 + +$$$$ +1-127977 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 60 62 0 0 0 0 0 0 0 0999 V2000 + -7.2303 -5.0041 2.7850 N 0 0 0 0 0 0 + -6.7598 -5.9780 2.0098 C 0 0 0 0 0 0 + -5.5376 -5.9976 1.4868 N 0 0 0 0 0 0 + -4.7336 -4.9729 1.7536 C 0 0 0 0 0 0 + -5.1033 -3.8844 2.5544 C 0 0 0 0 0 0 + -6.3983 -3.9836 3.0569 C 0 0 0 0 0 0 + -3.5097 -5.0128 1.2134 N 0 0 0 0 0 0 + -2.6676 -3.9746 1.4668 C 0 0 0 0 0 0 + -3.0186 -2.8953 2.2568 C 0 0 0 0 0 0 + -4.2546 -2.8373 2.8147 N 0 0 0 0 0 0 + -2.0455 -1.7611 2.5073 C 0 0 0 0 0 0 + -1.7783 -0.9553 1.2914 N 0 0 0 0 0 0 + -0.4927 -0.4373 1.1271 C 0 0 0 0 0 0 + -0.2580 0.9129 0.8188 C 0 0 0 0 0 0 + 1.0400 1.4213 0.6692 C 0 0 0 0 0 0 + 2.1489 0.5831 0.8014 C 0 0 0 0 0 0 + 1.9432 -0.7661 1.0942 C 0 0 0 0 0 0 + 0.6389 -1.2617 1.2518 C 0 0 0 0 0 0 + -6.9380 -2.9649 3.8340 N 0 0 0 0 0 0 + -7.5879 -7.0203 1.7314 N 0 0 0 0 0 0 + 3.5104 1.1728 0.6635 C 0 0 0 0 0 0 + 3.7108 2.3455 0.9717 O 0 0 0 0 0 0 + 4.4921 0.3494 0.1707 N 0 0 0 0 0 0 + 5.8988 0.7539 0.0384 C 0 0 0 0 0 0 + 6.7919 -0.4994 -0.0605 C 0 0 0 0 0 0 + 8.0154 -0.5168 -0.1066 O 0 0 0 0 0 0 + 6.0854 -1.6567 -0.1174 O 0 0 0 0 0 0 + -2.9219 -0.2206 0.7379 C 0 0 0 0 0 0 + 6.0900 1.6567 -1.1923 C 0 0 0 0 0 0 + 7.3745 2.4915 -1.1230 C 0 0 0 0 0 0 + 7.4811 3.4536 -2.3107 C 0 0 0 0 0 0 + 8.7671 4.2771 -2.2457 C 0 0 0 0 0 0 + 8.8487 5.1836 -3.3916 N 0 0 0 0 0 0 + -1.6863 -4.0388 1.0046 H 0 0 0 0 0 0 + -1.1370 -2.1975 2.9393 H 0 0 0 0 0 0 + -2.4562 -1.0985 3.2800 H 0 0 0 0 0 0 + -1.0823 1.6162 0.7113 H 0 0 0 0 0 0 + 1.1723 2.4791 0.4474 H 0 0 0 0 0 0 + 2.7787 -1.4494 1.2286 H 0 0 0 0 0 0 + 0.5265 -2.3252 1.4577 H 0 0 0 0 0 0 + -6.2976 -2.4206 4.4053 H 0 0 0 0 0 0 + -7.8700 -3.1158 4.2031 H 0 0 0 0 0 0 + -7.2698 -7.7744 1.1403 H 0 0 0 0 0 0 + -8.5210 -7.0347 2.1160 H 0 0 0 0 0 0 + 4.2816 -0.6086 -0.0985 H 0 0 0 0 0 0 + 6.1630 1.2813 0.9623 H 0 0 0 0 0 0 + 6.7539 -2.3795 -0.1833 H 0 0 0 0 0 0 + -2.7215 0.1042 -0.2893 H 0 0 0 0 0 0 + -3.1611 0.6529 1.3531 H 0 0 0 0 0 0 + -3.8144 -0.8524 0.6921 H 0 0 0 0 0 0 + 5.2395 2.3428 -1.2867 H 0 0 0 0 0 0 + 6.0975 1.0476 -2.1053 H 0 0 0 0 0 0 + 8.2504 1.8347 -1.1139 H 0 0 0 0 0 0 + 7.3900 3.0643 -0.1878 H 0 0 0 0 0 0 + 6.6110 4.1226 -2.3151 H 0 0 0 0 0 0 + 7.4537 2.8809 -3.2464 H 0 0 0 0 0 0 + 9.6403 3.6165 -2.2544 H 0 0 0 0 0 0 + 8.7974 4.8608 -1.3188 H 0 0 0 0 0 0 + 9.6812 5.7751 -3.2723 H 0 0 0 0 0 0 + 8.0720 5.8533 -3.3301 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 29 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 1 0 0 0 + 29 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 1 0 0 0 + 30 53 1 0 0 0 + 30 54 1 0 0 0 + 31 32 1 0 0 0 + 31 55 1 0 0 0 + 31 56 1 0 0 0 + 32 33 1 0 0 0 + 32 57 1 0 0 0 + 32 58 1 0 0 0 + 33 59 1 0 0 0 + 33 60 1 0 0 0 +M END +> <Name> +1-127977 + +> <Family> +F.1 + +> <PC_uM> +>8 + +> <TG_uM> +>8 + +> <RL_uM> +>8 + +> <set> +0 + +$$$$ +1-131463 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.3060 0.4274 1.3659 N 0 0 0 0 0 0 + -5.8963 -0.6492 0.8541 C 0 0 0 0 0 0 + -5.2756 -1.5731 0.1279 N 0 0 0 0 0 0 + -3.9773 -1.4079 -0.1035 C 0 0 0 0 0 0 + -3.2344 -0.3230 0.3789 C 0 0 0 0 0 0 + -3.9890 0.5710 1.1346 C 0 0 0 0 0 0 + -3.3767 -2.3472 -0.8438 N 0 0 0 0 0 0 + -2.0478 -2.2051 -1.0961 C 0 0 0 0 0 0 + -1.2978 -1.1457 -0.6162 C 0 0 0 0 0 0 + -1.8936 -0.1781 0.1273 N 0 0 0 0 0 0 + 0.1799 -1.0289 -0.9592 C 0 0 0 0 0 0 + 1.0533 -0.7950 0.2132 N 0 0 0 0 0 0 + 2.1706 0.0268 0.1379 C 0 0 0 0 0 0 + 2.7782 0.3566 -1.0849 C 0 0 0 0 0 0 + 3.9072 1.1877 -1.1560 C 0 0 0 0 0 0 + 4.4683 1.7186 0.0061 C 0 0 0 0 0 0 + 3.8880 1.4057 1.2355 C 0 0 0 0 0 0 + 2.7597 0.5728 1.2924 C 0 0 0 0 0 0 + -3.4163 1.7301 1.6437 N 0 0 0 0 0 0 + -7.2258 -0.8140 1.0876 N 0 0 0 0 0 0 + 5.6632 2.5944 -0.1113 C 0 0 0 0 0 0 + 6.2202 2.8998 -1.1530 O 0 0 0 0 0 0 + 6.0934 3.0392 1.0844 O 0 0 0 0 0 0 + 0.8103 -1.5760 1.4283 C 0 0 0 0 0 0 + -1.6027 -2.9869 -1.7058 H 0 0 0 0 0 0 + 0.2406 -0.1965 -1.6706 H 0 0 0 0 0 0 + 0.5276 -1.9318 -1.4752 H 0 0 0 0 0 0 + 2.4054 -0.0473 -2.0244 H 0 0 0 0 0 0 + 4.3409 1.4071 -2.1303 H 0 0 0 0 0 0 + 4.2943 1.8012 2.1641 H 0 0 0 0 0 0 + 2.3372 0.3766 2.2768 H 0 0 0 0 0 0 + -2.4240 1.7062 1.8614 H 0 0 0 0 0 0 + -4.0052 2.3219 2.2188 H 0 0 0 0 0 0 + -7.7072 -1.6181 0.7127 H 0 0 0 0 0 0 + -7.7270 -0.1280 1.6329 H 0 0 0 0 0 0 + 6.8814 3.6057 0.9014 H 0 0 0 0 0 0 + 0.3420 -0.9534 2.1978 H 0 0 0 0 0 0 + 1.7422 -1.9963 1.8237 H 0 0 0 0 0 0 + 0.1504 -2.4288 1.2363 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 36 1 0 0 0 + 24 37 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +1-131463 + +> <Family> +F.1 + +> <PC_uM> +0.940000 + +> <TG_uM> +2.270000 + +> <RL_uM> +0.110000 + +> <set> +1 + +$$$$ +1-136735 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.6652 -2.4841 3.0506 N 0 0 0 0 0 0 + -6.9097 -3.7658 2.7931 C 0 0 0 0 0 0 + -5.9928 -4.6399 2.3916 N 0 0 0 0 0 0 + -4.7480 -4.2013 2.2351 C 0 0 0 0 0 0 + -4.3541 -2.8785 2.4739 C 0 0 0 0 0 0 + -5.3975 -2.0605 2.9011 C 0 0 0 0 0 0 + -3.8446 -5.1001 1.8265 N 0 0 0 0 0 0 + -2.5628 -4.6798 1.6553 C 0 0 0 0 0 0 + -2.1590 -3.3765 1.8857 C 0 0 0 0 0 0 + -3.0602 -2.4541 2.3081 N 0 0 0 0 0 0 + -0.7143 -2.9649 1.6772 C 0 0 0 0 0 0 + -0.5362 -2.0929 0.4969 N 0 0 0 0 0 0 + 0.5917 -1.2584 0.5392 C 0 0 0 0 0 0 + 0.4790 0.1460 0.5477 C 0 0 0 0 0 0 + 1.6169 0.9628 0.5941 C 0 0 0 0 0 0 + 2.8939 0.3908 0.6179 C 0 0 0 0 0 0 + 3.0233 -1.0008 0.6124 C 0 0 0 0 0 0 + 1.8833 -1.8116 0.5699 C 0 0 0 0 0 0 + -5.1902 -0.7073 3.1348 N 0 0 0 0 0 0 + -8.1850 -4.2109 2.9503 N 0 0 0 0 0 0 + 4.0764 1.2962 0.6793 C 0 0 0 0 0 0 + 3.9805 2.4059 1.1985 O 0 0 0 0 0 0 + 5.2393 0.8314 0.1168 N 0 0 0 0 0 0 + 6.4999 1.5841 0.1296 C 0 0 0 0 0 0 + 7.6873 0.6199 -0.0598 C 0 0 0 0 0 0 + 8.8739 0.9208 -0.0268 O 0 0 0 0 0 0 + 7.3086 -0.6582 -0.3083 O 0 0 0 0 0 0 + 6.4903 2.6519 -0.9736 C 0 0 0 0 0 0 + 7.5021 3.7661 -0.7204 C 0 0 0 0 0 0 + 7.4101 4.8174 -1.7917 C 0 0 0 0 0 0 + 8.0697 4.8493 -2.8211 O 0 0 0 0 0 0 + 6.4752 5.7503 -1.5190 O 0 0 0 0 0 0 + -0.7986 -2.6702 -0.8222 C 0 0 0 0 0 0 + -1.3907 1.1113 0.5049 I 0 0 0 0 0 0 + -1.8630 -5.4404 1.3193 H 0 0 0 0 0 0 + -0.0727 -3.8513 1.5934 H 0 0 0 0 0 0 + -0.4058 -2.4342 2.5884 H 0 0 0 0 0 0 + 1.5164 2.0463 0.6057 H 0 0 0 0 0 0 + 3.9980 -1.4800 0.6627 H 0 0 0 0 0 0 + 2.0174 -2.8925 0.5608 H 0 0 0 0 0 0 + -4.2604 -0.4162 3.4220 H 0 0 0 0 0 0 + -5.9768 -0.1710 3.4820 H 0 0 0 0 0 0 + -8.4073 -5.1785 2.7677 H 0 0 0 0 0 0 + -8.9041 -3.5716 3.2559 H 0 0 0 0 0 0 + 5.2756 -0.0819 -0.3286 H 0 0 0 0 0 0 + 6.5911 2.0372 1.1235 H 0 0 0 0 0 0 + 8.1460 -1.1696 -0.4163 H 0 0 0 0 0 0 + 5.4922 3.1022 -1.0527 H 0 0 0 0 0 0 + 6.6860 2.1894 -1.9501 H 0 0 0 0 0 0 + 8.5294 3.3883 -0.7150 H 0 0 0 0 0 0 + 7.3371 4.2394 0.2545 H 0 0 0 0 0 0 + 6.4862 6.3804 -2.2795 H 0 0 0 0 0 0 + -0.7316 -1.9096 -1.6087 H 0 0 0 0 0 0 + -1.8100 -3.0865 -0.8679 H 0 0 0 0 0 0 + -0.0875 -3.4721 -1.0498 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-136735 + +> <Family> +F.1 + +> <PC_uM> +0.000104 + +> <TG_uM> +0.001600 + +> <RL_uM> +0.001650 + +> <set> +0 + +$$$$ +1-136736 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -6.5247 -4.5682 2.4798 N 0 0 0 0 0 0 + -5.9849 -5.5629 1.7804 C 0 0 0 0 0 0 + -4.7292 -5.5806 1.3446 N 0 0 0 0 0 0 + -3.9622 -4.5324 1.6275 C 0 0 0 0 0 0 + -4.4031 -3.4230 2.3598 C 0 0 0 0 0 0 + -5.7306 -3.5227 2.7690 C 0 0 0 0 0 0 + -2.7036 -4.5698 1.1732 N 0 0 0 0 0 0 + -1.8953 -3.5114 1.4507 C 0 0 0 0 0 0 + -2.3149 -2.4152 2.1814 C 0 0 0 0 0 0 + -3.5882 -2.3563 2.6455 N 0 0 0 0 0 0 + -1.3755 -1.2614 2.4671 C 0 0 0 0 0 0 + -1.0838 -0.4548 1.2603 N 0 0 0 0 0 0 + 0.2207 0.0408 1.1113 C 0 0 0 0 0 0 + 0.5163 1.3972 0.8729 C 0 0 0 0 0 0 + 1.8222 1.8702 0.7206 C 0 0 0 0 0 0 + 2.8997 0.9859 0.7831 C 0 0 0 0 0 0 + 2.6550 -0.3665 1.0174 C 0 0 0 0 0 0 + 1.3402 -0.8152 1.1741 C 0 0 0 0 0 0 + -6.3409 -2.4815 3.4577 N 0 0 0 0 0 0 + -6.7723 -6.6330 1.4920 N 0 0 0 0 0 0 + 4.2762 1.5312 0.6280 C 0 0 0 0 0 0 + 4.5220 2.6871 0.9648 O 0 0 0 0 0 0 + 5.2161 0.6920 0.0829 N 0 0 0 0 0 0 + 6.6263 1.0673 -0.0917 C 0 0 0 0 0 0 + 7.4981 -0.1986 -0.2117 C 0 0 0 0 0 0 + 8.7178 -0.2290 -0.3140 O 0 0 0 0 0 0 + 6.7795 -1.3488 -0.2149 O 0 0 0 0 0 0 + 6.7923 1.9590 -1.3313 C 0 0 0 0 0 0 + 8.0914 2.7605 -1.3094 C 0 0 0 0 0 0 + 8.1505 3.7042 -2.4788 C 0 0 0 0 0 0 + 8.5896 3.4403 -3.5894 O 0 0 0 0 0 0 + 7.6273 4.9134 -2.1914 O 0 0 0 0 0 0 + -2.2078 0.2947 0.6915 C 0 0 0 0 0 0 + -0.4686 2.3085 0.8139 F 0 0 0 0 0 0 + 1.1607 -2.1331 1.3656 F 0 0 0 0 0 0 + -0.8846 -3.5766 1.0581 H 0 0 0 0 0 0 + -0.4741 -1.6698 2.9382 H 0 0 0 0 0 0 + -1.8309 -0.6071 3.2220 H 0 0 0 0 0 0 + 1.9801 2.9321 0.5505 H 0 0 0 0 0 0 + 3.4613 -1.0890 1.1003 H 0 0 0 0 0 0 + -5.7524 -1.8966 4.0444 H 0 0 0 0 0 0 + -7.2971 -2.6289 3.7611 H 0 0 0 0 0 0 + -6.3970 -7.4085 0.9658 H 0 0 0 0 0 0 + -7.7303 -6.6500 1.8109 H 0 0 0 0 0 0 + 4.9713 -0.2508 -0.2099 H 0 0 0 0 0 0 + 6.9288 1.5946 0.8204 H 0 0 0 0 0 0 + 7.4417 -2.0765 -0.2974 H 0 0 0 0 0 0 + 5.9528 2.6624 -1.4028 H 0 0 0 0 0 0 + 6.7493 1.3507 -2.2445 H 0 0 0 0 0 0 + 8.9712 2.1114 -1.3638 H 0 0 0 0 0 0 + 8.1859 3.3381 -0.3827 H 0 0 0 0 0 0 + 7.7037 5.4485 -3.0179 H 0 0 0 0 0 0 + -1.9750 0.6501 -0.3186 H 0 0 0 0 0 0 + -2.4738 1.1454 1.3273 H 0 0 0 0 0 0 + -3.0945 -0.3405 0.5980 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 37 1 0 0 0 + 11 38 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 40 1 0 0 0 + 18 35 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 46 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 47 1 0 0 0 + 28 29 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 30 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 52 1 0 0 0 + 33 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 +M END +> <Name> +1-136736 + +> <Family> +F.1 + +> <PC_uM> +0.000510 + +> <TG_uM> +0.099000 + +> <RL_uM> +0.004800 + +> <set> +0 + +$$$$ +1-137545 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.4183 -2.2565 1.3261 N 0 0 0 0 0 0 + -5.0225 -3.4870 1.0117 C 0 0 0 0 0 0 + -3.7622 -3.8322 0.7685 N 0 0 0 0 0 0 + -2.8354 -2.8830 0.8471 C 0 0 0 0 0 0 + -3.1163 -1.5481 1.1653 C 0 0 0 0 0 0 + -4.4696 -1.3055 1.3864 C 0 0 0 0 0 0 + -1.5733 -3.2555 0.6034 N 0 0 0 0 0 0 + -0.6044 -2.3038 0.6751 C 0 0 0 0 0 0 + -0.8672 -0.9837 0.9925 C 0 0 0 0 0 0 + -2.1412 -0.5856 1.2379 N 0 0 0 0 0 0 + 0.2451 0.0443 1.0375 C 0 0 0 0 0 0 + 0.6103 0.5478 -0.3011 N 0 0 0 0 0 0 + 1.8935 1.0946 -0.4122 C 0 0 0 0 0 0 + 2.1922 2.4395 -0.0881 C 0 0 0 0 0 0 + 3.5113 2.9168 -0.2314 C 0 0 0 0 0 0 + 4.5444 2.0811 -0.6632 C 0 0 0 0 0 0 + 4.2568 0.7512 -0.9719 C 0 0 0 0 0 0 + 2.9441 0.2562 -0.8645 C 0 0 0 0 0 0 + -4.9119 -0.0433 1.7630 N 0 0 0 0 0 0 + -5.9723 -4.4573 0.9359 N 0 0 0 0 0 0 + 5.9157 2.6451 -0.7799 C 0 0 0 0 0 0 + 6.2325 3.7978 -0.5352 O 0 0 0 0 0 0 + 6.8139 1.7328 -1.1961 O 0 0 0 0 0 0 + -0.4389 1.1211 -1.1418 C 0 0 0 0 0 0 + 2.6982 -1.1893 -1.2174 C 0 0 0 0 0 0 + 1.1518 3.4272 0.3743 C 0 0 0 0 0 0 + 0.4045 -2.6454 0.4641 H 0 0 0 0 0 0 + 1.1123 -0.4135 1.5319 H 0 0 0 0 0 0 + -0.0749 0.8760 1.6761 H 0 0 0 0 0 0 + 3.7332 3.9578 0.0046 H 0 0 0 0 0 0 + 5.0514 0.0871 -1.3082 H 0 0 0 0 0 0 + -4.3758 0.7577 1.4414 H 0 0 0 0 0 0 + -5.9122 0.0810 1.8715 H 0 0 0 0 0 0 + -5.7092 -5.4026 0.6992 H 0 0 0 0 0 0 + -6.9384 -4.2267 1.1164 H 0 0 0 0 0 0 + 7.6827 2.2004 -1.2401 H 0 0 0 0 0 0 + -0.0322 1.5094 -2.0827 H 0 0 0 0 0 0 + -0.9704 1.9272 -0.6269 H 0 0 0 0 0 0 + -1.1712 0.3528 -1.4104 H 0 0 0 0 0 0 + 3.5220 -1.6000 -1.8112 H 0 0 0 0 0 0 + 1.7906 -1.2980 -1.8197 H 0 0 0 0 0 0 + 2.6070 -1.7852 -0.3046 H 0 0 0 0 0 0 + 1.6148 4.2913 0.8639 H 0 0 0 0 0 0 + 0.4767 2.9843 1.1100 H 0 0 0 0 0 0 + 0.5767 3.7946 -0.4809 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 25 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 36 1 0 0 0 + 24 37 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 25 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 +M END +> <Name> +1-137545 + +> <Family> +F.1 + +> <PC_uM> +0.190000 + +> <TG_uM> +0.280000 + +> <RL_uM> +0.038000 + +> <set> +2 + +$$$$ +1-144698 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 58 60 0 0 0 0 0 0 0 0999 V2000 + -6.9247 -3.9023 2.3771 N 0 0 0 0 0 0 + -6.4313 -5.1155 2.6096 C 0 0 0 0 0 0 + -5.1359 -5.3909 2.7264 N 0 0 0 0 0 0 + -4.2770 -4.3836 2.6069 C 0 0 0 0 0 0 + -4.6625 -3.0593 2.3611 C 0 0 0 0 0 0 + -6.0405 -2.8979 2.2447 C 0 0 0 0 0 0 + -2.9793 -4.6842 2.7344 N 0 0 0 0 0 0 + -2.0781 -3.6725 2.6157 C 0 0 0 0 0 0 + -2.4463 -2.3602 2.3792 C 0 0 0 0 0 0 + -3.7557 -2.0360 2.2411 N 0 0 0 0 0 0 + -1.3992 -1.2748 2.2419 C 0 0 0 0 0 0 + -0.6949 -1.3449 0.9397 N 0 0 0 0 0 0 + 0.5860 -0.7722 0.9142 C 0 0 0 0 0 0 + 0.7791 0.5681 1.2949 C 0 0 0 0 0 0 + 2.0438 1.1604 1.2534 C 0 0 0 0 0 0 + 3.1487 0.4269 0.8202 C 0 0 0 0 0 0 + 2.9754 -0.9131 0.4495 C 0 0 0 0 0 0 + 1.7005 -1.5205 0.4857 C 0 0 0 0 0 0 + -6.5924 -1.6377 2.0522 N 0 0 0 0 0 0 + -7.3110 -6.1447 2.7375 N 0 0 0 0 0 0 + 4.4813 1.0995 0.7955 C 0 0 0 0 0 0 + 4.7131 2.0457 1.5448 O 0 0 0 0 0 0 + 5.3975 0.6217 -0.1084 N 0 0 0 0 0 0 + 6.7614 1.1520 -0.2347 C 0 0 0 0 0 0 + 7.6798 0.0855 -0.8637 C 0 0 0 0 0 0 + 8.8883 0.1840 -1.0349 O 0 0 0 0 0 0 + 7.0166 -1.0262 -1.2669 O 0 0 0 0 0 0 + 6.7507 2.4266 -1.0898 C 0 0 0 0 0 0 + 8.0021 3.2790 -0.8966 C 0 0 0 0 0 0 + 7.8952 4.5522 -1.6892 C 0 0 0 0 0 0 + 8.3043 4.7222 -2.8291 O 0 0 0 0 0 0 + 7.2509 5.5262 -1.0151 O 0 0 0 0 0 0 + -1.5011 -1.0130 -0.2451 C 0 0 0 0 0 0 + 1.5598 -2.9687 0.0887 C 0 0 0 0 0 0 + 1.0638 -3.7614 1.0878 F 0 0 0 0 0 0 + 2.7444 -3.5597 -0.2671 F 0 0 0 0 0 0 + 0.7378 -3.1663 -0.9864 F 0 0 0 0 0 0 + -1.0346 -3.9564 2.7168 H 0 0 0 0 0 0 + -0.6893 -1.3894 3.0722 H 0 0 0 0 0 0 + -1.8782 -0.2943 2.3611 H 0 0 0 0 0 0 + -0.0634 1.1771 1.6207 H 0 0 0 0 0 0 + 2.1528 2.2017 1.5514 H 0 0 0 0 0 0 + 3.8340 -1.5119 0.1506 H 0 0 0 0 0 0 + -6.0341 -0.9527 1.5509 H 0 0 0 0 0 0 + -7.5986 -1.5875 1.9393 H 0 0 0 0 0 0 + -6.9695 -7.0800 2.9062 H 0 0 0 0 0 0 + -8.3020 -5.9712 2.6515 H 0 0 0 0 0 0 + 5.1638 -0.1396 -0.7400 H 0 0 0 0 0 0 + 7.1245 1.3523 0.7801 H 0 0 0 0 0 0 + 7.7025 -1.6184 -1.6572 H 0 0 0 0 0 0 + 5.8733 3.0360 -0.8375 H 0 0 0 0 0 0 + 6.6398 2.1680 -2.1518 H 0 0 0 0 0 0 + 8.9059 2.7575 -1.2285 H 0 0 0 0 0 0 + 8.1532 3.5305 0.1592 H 0 0 0 0 0 0 + 7.2210 6.3038 -1.6230 H 0 0 0 0 0 0 + -0.9317 -1.1671 -1.1685 H 0 0 0 0 0 0 + -1.8366 0.0296 -0.2119 H 0 0 0 0 0 0 + -2.3836 -1.6573 -0.3046 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 39 1 0 0 0 + 11 40 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 41 1 0 0 0 + 15 16 2 0 0 0 + 15 42 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 43 1 0 0 0 + 18 34 1 0 0 0 + 19 44 1 0 0 0 + 19 45 1 0 0 0 + 20 46 1 0 0 0 + 20 47 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 48 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 49 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 50 1 0 0 0 + 28 29 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 + 29 30 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 55 1 0 0 0 + 33 56 1 0 0 0 + 33 57 1 0 0 0 + 33 58 1 0 0 0 + 34 35 1 0 0 0 + 34 36 1 0 0 0 + 34 37 1 0 0 0 +M END +> <Name> +1-144698 + +> <Family> +F.1 + +> <PC_uM> +0.000310 + +> <TG_uM> +0.006700 + +> <RL_uM> +0.001550 + +> <set> +1 + +$$$$ +1-152737 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 59 61 0 0 0 0 0 0 0 0999 V2000 + -6.6997 -4.2597 2.6674 N 0 0 0 0 0 0 + -6.2197 -5.4085 2.1986 C 0 0 0 0 0 0 + -4.9544 -5.6053 1.8430 N 0 0 0 0 0 0 + -4.1115 -4.5854 1.9680 C 0 0 0 0 0 0 + -4.4859 -3.3231 2.4463 C 0 0 0 0 0 0 + -5.8367 -3.2340 2.7730 C 0 0 0 0 0 0 + -2.8420 -4.8091 1.6089 N 0 0 0 0 0 0 + -1.9579 -3.7821 1.7263 C 0 0 0 0 0 0 + -2.3131 -2.5332 2.2024 C 0 0 0 0 0 0 + -3.5964 -2.2853 2.5664 N 0 0 0 0 0 0 + -1.2915 -1.4191 2.3052 C 0 0 0 0 0 0 + -0.9416 -0.8460 0.9854 N 0 0 0 0 0 0 + 0.3519 -0.3036 0.8940 C 0 0 0 0 0 0 + 0.5464 1.0819 0.7574 C 0 0 0 0 0 0 + 1.8274 1.6359 0.6831 C 0 0 0 0 0 0 + 2.9527 0.8124 0.7328 C 0 0 0 0 0 0 + 2.7904 -0.5712 0.8755 C 0 0 0 0 0 0 + 1.5054 -1.1322 0.9475 C 0 0 0 0 0 0 + -6.3614 -2.0646 3.3098 N 0 0 0 0 0 0 + -7.0825 -6.4526 2.0774 N 0 0 0 0 0 0 + 4.2993 1.4485 0.6651 C 0 0 0 0 0 0 + 4.4710 2.5837 1.1028 O 0 0 0 0 0 0 + 5.2990 0.7112 0.0804 N 0 0 0 0 0 0 + 6.6894 1.1730 -0.0235 C 0 0 0 0 0 0 + 7.6294 -0.0365 -0.1957 C 0 0 0 0 0 0 + 8.8524 0.0000 -0.2439 O 0 0 0 0 0 0 + 6.9711 -1.2154 -0.3237 O 0 0 0 0 0 0 + 6.8382 2.1475 -1.2006 C 0 0 0 0 0 0 + 8.0951 3.0071 -1.0984 C 0 0 0 0 0 0 + 8.1388 4.0105 -2.2178 C 0 0 0 0 0 0 + 8.5658 3.8059 -3.3455 O 0 0 0 0 0 0 + 7.6138 5.2011 -1.8639 O 0 0 0 0 0 0 + -2.0240 -0.1917 0.2445 C 0 0 0 0 0 0 + 1.2693 -2.4847 1.0541 O 0 0 0 0 0 0 + 2.3944 -3.3598 1.0133 C 0 0 0 0 0 0 + -0.9399 -4.0005 1.4171 H 0 0 0 0 0 0 + -0.4171 -1.8152 2.8362 H 0 0 0 0 0 0 + -1.6942 -0.6208 2.9427 H 0 0 0 0 0 0 + -0.3003 1.7650 0.7292 H 0 0 0 0 0 0 + 1.9352 2.7146 0.5849 H 0 0 0 0 0 0 + 3.6734 -1.1968 0.9517 H 0 0 0 0 0 0 + -5.9251 -1.1873 3.0407 H 0 0 0 0 0 0 + -7.3589 -2.0492 3.4908 H 0 0 0 0 0 0 + -6.7534 -7.3402 1.7273 H 0 0 0 0 0 0 + -8.0499 -6.3358 2.3419 H 0 0 0 0 0 0 + 5.1126 -0.2121 -0.3024 H 0 0 0 0 0 0 + 6.9370 1.6569 0.9284 H 0 0 0 0 0 0 + 7.6720 -1.9020 -0.4319 H 0 0 0 0 0 0 + 5.9666 2.8134 -1.2489 H 0 0 0 0 0 0 + 6.8441 1.5955 -2.1499 H 0 0 0 0 0 0 + 9.0077 2.4060 -1.1588 H 0 0 0 0 0 0 + 8.1333 3.5391 -0.1409 H 0 0 0 0 0 0 + 7.6784 5.7775 -2.6634 H 0 0 0 0 0 0 + -1.6963 0.0939 -0.7616 H 0 0 0 0 0 0 + -2.3838 0.6982 0.7718 H 0 0 0 0 0 0 + -2.8714 -0.8721 0.1135 H 0 0 0 0 0 0 + 2.0177 -4.3861 1.0617 H 0 0 0 0 0 0 + 3.0441 -3.2025 1.8802 H 0 0 0 0 0 0 + 2.9458 -3.2512 0.0737 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 36 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 37 1 0 0 0 + 11 38 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 39 1 0 0 0 + 15 16 2 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 41 1 0 0 0 + 18 34 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 48 1 0 0 0 + 28 29 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 1 0 0 0 + 29 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 53 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 + 33 56 1 0 0 0 + 34 35 1 0 0 0 + 35 57 1 0 0 0 + 35 58 1 0 0 0 + 35 59 1 0 0 0 +M END +> <Name> +1-152737 + +> <Family> +F.1 + +> <PC_uM> +0.000490 + +> <TG_uM> +N/A + +> <RL_uM> +0.001100 + +> <set> +2 + +$$$$ +1-169531 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 58 60 0 0 0 0 0 0 0 0999 V2000 + -6.6732 -3.9190 1.1456 N 0 0 0 0 0 0 + -6.1834 -4.8213 0.3007 C 0 0 0 0 0 0 + -4.9620 -4.7786 -0.2222 N 0 0 0 0 0 0 + -4.1787 -3.7602 0.1199 C 0 0 0 0 0 0 + -4.5749 -2.7400 0.9940 C 0 0 0 0 0 0 + -5.8645 -2.9021 1.4905 C 0 0 0 0 0 0 + -2.9534 -3.7351 -0.4172 N 0 0 0 0 0 0 + -2.1376 -2.6958 -0.0926 C 0 0 0 0 0 0 + -2.5195 -1.6792 0.7642 C 0 0 0 0 0 0 + -3.7539 -1.6943 1.3262 N 0 0 0 0 0 0 + -1.5902 -0.5258 1.0831 C 0 0 0 0 0 0 + -1.3075 0.3218 -0.0998 N 0 0 0 0 0 0 + 0.0019 0.6694 -0.4119 C 0 0 0 0 0 0 + 0.3402 1.9066 -0.9812 C 0 0 0 0 0 0 + 1.6676 2.2603 -1.2736 C 0 0 0 0 0 0 + 2.7200 1.3785 -1.0143 C 0 0 0 0 0 0 + 2.4070 0.1305 -0.4759 C 0 0 0 0 0 0 + 1.0737 -0.2098 -0.1875 C 0 0 0 0 0 0 + -6.4219 -1.9535 2.3397 N 0 0 0 0 0 0 + -6.9894 -5.8580 -0.0523 N 0 0 0 0 0 0 + 4.1148 1.8294 -1.3202 C 0 0 0 0 0 0 + 4.3092 2.9161 -1.8633 O 0 0 0 0 0 0 + 5.1505 1.0014 -0.9615 N 0 0 0 0 0 0 + 6.5656 1.3389 -1.1703 C 0 0 0 0 0 0 + 7.4064 0.0472 -1.2212 C 0 0 0 0 0 0 + 8.6091 -0.0239 -1.4423 O 0 0 0 0 0 0 + 6.6860 -1.0725 -0.9626 O 0 0 0 0 0 0 + 7.0536 2.2561 -0.0391 C 0 0 0 0 0 0 + 8.3236 3.0214 -0.4056 C 0 0 0 0 0 0 + 8.6972 4.0168 0.6595 C 0 0 0 0 0 0 + 8.8189 5.2230 0.4966 O 0 0 0 0 0 0 + 8.9355 3.4387 1.8543 O 0 0 0 0 0 0 + -2.4612 1.0537 -0.6601 C 0 0 0 0 0 0 + -2.6507 0.7321 -2.1366 C 0 0 0 0 0 0 + -1.1577 -2.7033 -0.5601 H 0 0 0 0 0 0 + -0.6922 -0.9327 1.5596 H 0 0 0 0 0 0 + -2.0580 0.1057 1.8498 H 0 0 0 0 0 0 + -0.4200 2.6539 -1.1988 H 0 0 0 0 0 0 + 1.8610 3.2442 -1.6990 H 0 0 0 0 0 0 + 3.1683 -0.6162 -0.2689 H 0 0 0 0 0 0 + 0.9037 -1.2121 0.2006 H 0 0 0 0 0 0 + -5.7882 -1.4385 2.9448 H 0 0 0 0 0 0 + -7.3480 -2.1511 2.7028 H 0 0 0 0 0 0 + -6.6573 -6.5611 -0.6951 H 0 0 0 0 0 0 + -7.9168 -5.9249 0.3418 H 0 0 0 0 0 0 + 4.9863 0.0870 -0.5562 H 0 0 0 0 0 0 + 6.6426 1.8298 -2.1475 H 0 0 0 0 0 0 + 7.3250 -1.8222 -1.0209 H 0 0 0 0 0 0 + 7.2214 1.6671 0.8717 H 0 0 0 0 0 0 + 6.2736 2.9860 0.2156 H 0 0 0 0 0 0 + 8.1676 3.5767 -1.3379 H 0 0 0 0 0 0 + 9.1780 2.3558 -0.5614 H 0 0 0 0 0 0 + 9.1855 4.1719 2.4670 H 0 0 0 0 0 0 + -2.3688 2.1331 -0.4960 H 0 0 0 0 0 0 + -3.3827 0.7679 -0.1381 H 0 0 0 0 0 0 + -3.5530 1.2212 -2.5175 H 0 0 0 0 0 0 + -2.7563 -0.3465 -2.2931 H 0 0 0 0 0 0 + -1.8055 1.0763 -2.7402 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 38 1 0 0 0 + 15 16 2 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 40 1 0 0 0 + 18 41 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 48 1 0 0 0 + 28 29 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 1 0 0 0 + 29 51 1 0 0 0 + 29 52 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 53 1 0 0 0 + 33 34 1 0 0 0 + 33 54 1 0 0 0 + 33 55 1 0 0 0 + 34 56 1 0 0 0 + 34 57 1 0 0 0 + 34 58 1 0 0 0 +M END +> <Name> +1-169531 + +> <Family> +F.1 + +> <PC_uM> +0.000350 + +> <TG_uM> +N/A + +> <RL_uM> +0.001400 + +> <set> +0 + +$$$$ +1-233903 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -5.4252 -1.1375 1.2047 N 0 0 0 0 0 0 + -5.5655 -2.4596 1.1615 C 0 0 0 0 0 0 + -4.5702 -3.3149 0.9510 N 0 0 0 0 0 0 + -3.3519 -2.8140 0.7747 C 0 0 0 0 0 0 + -3.0655 -1.4424 0.7934 C 0 0 0 0 0 0 + -4.1884 -0.6469 1.0086 C 0 0 0 0 0 0 + -2.3668 -3.6971 0.5711 N 0 0 0 0 0 0 + -1.1087 -3.2148 0.3886 C 0 0 0 0 0 0 + -0.8108 -1.8639 0.4035 C 0 0 0 0 0 0 + -1.7981 -0.9511 0.6071 N 0 0 0 0 0 0 + 0.6202 -1.4020 0.1915 C 0 0 0 0 0 0 + 0.7169 0.0530 0.2436 N 0 0 0 0 0 0 + 1.8725 0.7797 0.0792 C 0 0 0 0 0 0 + 1.8134 2.1768 0.1526 C 0 0 0 0 0 0 + 2.9585 2.9675 -0.0081 C 0 0 0 0 0 0 + 4.1994 2.3729 -0.2551 C 0 0 0 0 0 0 + 4.2759 0.9789 -0.3213 C 0 0 0 0 0 0 + 3.1219 0.1972 -0.1577 C 0 0 0 0 0 0 + -4.0726 0.7345 1.1061 N 0 0 0 0 0 0 + -6.8121 -2.9703 1.3476 N 0 0 0 0 0 0 + 5.3927 3.2539 -0.4142 C 0 0 0 0 0 0 + 5.3911 4.4147 -0.0112 O 0 0 0 0 0 0 + 6.4873 2.7354 -1.0430 N 0 0 0 0 0 0 + -0.3369 -3.9628 0.2274 H 0 0 0 0 0 0 + 0.9581 -1.7617 -0.7872 H 0 0 0 0 0 0 + 1.2464 -1.8436 0.9753 H 0 0 0 0 0 0 + -0.1681 0.5318 0.4173 H 0 0 0 0 0 0 + 0.8614 2.6732 0.3386 H 0 0 0 0 0 0 + 2.8664 4.0502 0.0559 H 0 0 0 0 0 0 + 5.2225 0.4695 -0.4800 H 0 0 0 0 0 0 + 3.2316 -0.8840 -0.2164 H 0 0 0 0 0 0 + -3.3243 1.1798 0.5827 H 0 0 0 0 0 0 + -4.9313 1.2604 1.2248 H 0 0 0 0 0 0 + -6.9561 -3.9691 1.3240 H 0 0 0 0 0 0 + -7.5886 -2.3467 1.5127 H 0 0 0 0 0 0 + 7.3159 3.3059 -1.1724 H 0 0 0 0 0 0 + 6.5265 1.8095 -1.4521 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +1-233903 + +> <Family> +F.1 + +> <PC_uM> +153000.000000 + +> <TG_uM> +N/A + +> <RL_uM> +220.000000 + +> <set> +0 + +$$$$ +1-233904 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.2598 -2.1809 0.8969 N 0 0 0 0 0 0 + -3.8594 -3.1384 0.0653 C 0 0 0 0 0 0 + -2.6004 -3.3184 -0.3213 N 0 0 0 0 0 0 + -1.6800 -2.4870 0.1581 C 0 0 0 0 0 0 + -1.9662 -1.4405 1.0436 C 0 0 0 0 0 0 + -3.3146 -1.3572 1.3828 C 0 0 0 0 0 0 + -0.4197 -2.6892 -0.2453 N 0 0 0 0 0 0 + 0.5432 -1.8557 0.2329 C 0 0 0 0 0 0 + 0.2762 -0.8250 1.1157 C 0 0 0 0 0 0 + -0.9969 -0.6003 1.5300 N 0 0 0 0 0 0 + 1.3821 0.0789 1.6240 C 0 0 0 0 0 0 + 1.7540 1.1145 0.6356 N 0 0 0 0 0 0 + 2.8039 0.9690 -0.2625 C 0 0 0 0 0 0 + 2.9108 1.7681 -1.4174 C 0 0 0 0 0 0 + 3.9723 1.6417 -2.3262 C 0 0 0 0 0 0 + 4.9705 0.7034 -2.1059 C 0 0 0 0 0 0 + 4.9030 -0.1003 -0.9774 C 0 0 0 0 0 0 + 3.8394 0.0370 -0.0724 C 0 0 0 0 0 0 + -3.7787 -0.3426 2.2109 N 0 0 0 0 0 0 + -4.8019 -3.9895 -0.4217 N 0 0 0 0 0 0 + 0.7949 2.2163 0.4909 C 0 0 0 0 0 0 + 1.5512 -2.0521 -0.1215 H 0 0 0 0 0 0 + 2.2253 -0.5276 1.9660 H 0 0 0 0 0 0 + 1.0250 0.5785 2.5351 H 0 0 0 0 0 0 + 2.1574 2.5169 -1.6546 H 0 0 0 0 0 0 + 4.0109 2.2828 -3.2055 H 0 0 0 0 0 0 + 5.7968 0.6009 -2.8063 H 0 0 0 0 0 0 + 5.6831 -0.8354 -0.7872 H 0 0 0 0 0 0 + 3.8732 -0.6091 0.8009 H 0 0 0 0 0 0 + -3.1412 0.0187 2.9151 H 0 0 0 0 0 0 + -4.7650 -0.3632 2.4475 H 0 0 0 0 0 0 + -4.5336 -4.7360 -1.0460 H 0 0 0 0 0 0 + -5.7644 -3.8880 -0.1328 H 0 0 0 0 0 0 + 0.1646 2.0680 -0.3929 H 0 0 0 0 0 0 + 1.3108 3.1799 0.4137 H 0 0 0 0 0 0 + 0.1319 2.2870 1.3611 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 +M END +> <Name> +1-233904 + +> <Family> +F.1 + +> <PC_uM> +10.000000 + +> <TG_uM> +16.900000 + +> <RL_uM> +0.830000 + +> <set> +1 + +$$$$ +1-233910 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -6.0333 -1.8442 0.0749 N 0 0 0 0 0 0 + -5.9430 -3.1596 0.2509 C 0 0 0 0 0 0 + -4.8319 -3.7962 0.6066 N 0 0 0 0 0 0 + -3.7366 -3.0679 0.7975 C 0 0 0 0 0 0 + -3.6942 -1.6752 0.6496 C 0 0 0 0 0 0 + -4.9195 -1.1210 0.2867 C 0 0 0 0 0 0 + -2.6296 -3.7328 1.1490 N 0 0 0 0 0 0 + -1.4939 -3.0125 1.3515 C 0 0 0 0 0 0 + -1.4413 -1.6361 1.2212 C 0 0 0 0 0 0 + -2.5505 -0.9454 0.8565 N 0 0 0 0 0 0 + -0.1426 -0.8886 1.4358 C 0 0 0 0 0 0 + 0.6083 -0.7875 0.1892 N 0 0 0 0 0 0 + 1.8724 -0.2447 0.0865 C 0 0 0 0 0 0 + 2.4816 -0.1768 -1.1712 C 0 0 0 0 0 0 + 3.7769 0.3334 -1.3308 C 0 0 0 0 0 0 + 4.5070 0.7839 -0.2289 C 0 0 0 0 0 0 + 3.9170 0.7096 1.0304 C 0 0 0 0 0 0 + 2.6183 0.1960 1.1829 C 0 0 0 0 0 0 + -5.0394 0.2430 0.0492 N 0 0 0 0 0 0 + -7.0640 -3.9033 0.0516 N 0 0 0 0 0 0 + 5.8014 1.2825 -0.4740 N 0 0 0 0 0 0 + 6.7144 1.7810 0.4343 C 0 0 0 0 0 0 + 6.5650 1.8834 1.6505 O 0 0 0 0 0 0 + 7.9962 2.2147 -0.2320 C 0 0 0 0 0 0 + -0.6132 -3.5884 1.6229 H 0 0 0 0 0 0 + 0.4428 -1.4085 2.2037 H 0 0 0 0 0 0 + -0.3734 0.1143 1.8141 H 0 0 0 0 0 0 + 0.0773 -0.9346 -0.6687 H 0 0 0 0 0 0 + 1.9491 -0.5248 -2.0557 H 0 0 0 0 0 0 + 4.2014 0.3673 -2.3328 H 0 0 0 0 0 0 + 4.4342 1.0388 1.9264 H 0 0 0 0 0 0 + 2.2092 0.1578 2.1905 H 0 0 0 0 0 0 + -4.4193 0.8646 0.5609 H 0 0 0 0 0 0 + -5.9648 0.5919 -0.1739 H 0 0 0 0 0 0 + -7.0333 -4.9047 0.1755 H 0 0 0 0 0 0 + -7.9244 -3.4490 -0.2177 H 0 0 0 0 0 0 + 6.1049 1.2755 -1.4460 H 0 0 0 0 0 0 + 8.6769 2.6344 0.5139 H 0 0 0 0 0 0 + 7.7842 2.9780 -0.9861 H 0 0 0 0 0 0 + 8.4757 1.3542 -0.7070 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +1-233910 + +> <Family> +F.1 + +> <PC_uM> +7.100000 + +> <TG_uM> +N/A + +> <RL_uM> +0.170000 + +> <set> +1 + +$$$$ +1-235791 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -5.0589 -1.5685 0.6600 N 0 0 0 0 0 0 + -5.2061 -2.8886 0.5889 C 0 0 0 0 0 0 + -4.2134 -3.7453 0.3720 N 0 0 0 0 0 0 + -2.9905 -3.2481 0.2184 C 0 0 0 0 0 0 + -2.6967 -1.8788 0.2679 C 0 0 0 0 0 0 + -3.8174 -1.0813 0.4873 C 0 0 0 0 0 0 + -2.0082 -4.1325 0.0065 N 0 0 0 0 0 0 + -0.7457 -3.6537 -0.1540 C 0 0 0 0 0 0 + -0.4405 -2.3052 -0.1080 C 0 0 0 0 0 0 + -1.4248 -1.3911 0.1045 N 0 0 0 0 0 0 + 0.9947 -1.8470 -0.2977 C 0 0 0 0 0 0 + 1.1007 -0.3950 -0.2003 N 0 0 0 0 0 0 + 2.2629 0.3279 -0.3296 C 0 0 0 0 0 0 + 2.2127 1.7231 -0.2148 C 0 0 0 0 0 0 + 3.3629 2.5154 -0.3380 C 0 0 0 0 0 0 + 4.6016 1.9195 -0.5818 C 0 0 0 0 0 0 + 4.6669 0.5272 -0.6988 C 0 0 0 0 0 0 + 3.5097 -0.2548 -0.5737 C 0 0 0 0 0 0 + -3.6950 0.2972 0.6140 N 0 0 0 0 0 0 + -6.4575 -3.3956 0.7511 N 0 0 0 0 0 0 + 5.8577 2.7181 -0.7218 C 0 0 0 0 0 0 + 6.9327 2.1508 -0.9332 O 0 0 0 0 0 0 + 5.7836 4.2184 -0.6001 C 0 0 0 0 0 0 + 0.0233 -4.4027 -0.3234 H 0 0 0 0 0 0 + 1.3358 -2.1787 -1.2851 H 0 0 0 0 0 0 + 1.6134 -2.3165 0.4758 H 0 0 0 0 0 0 + 0.2176 0.0844 -0.0185 H 0 0 0 0 0 0 + 1.2606 2.2182 -0.0249 H 0 0 0 0 0 0 + 3.2552 3.5923 -0.2383 H 0 0 0 0 0 0 + 5.6170 0.0307 -0.8888 H 0 0 0 0 0 0 + 3.6139 -1.3334 -0.6731 H 0 0 0 0 0 0 + -2.9381 0.7486 0.1083 H 0 0 0 0 0 0 + -4.5519 0.8255 0.7339 H 0 0 0 0 0 0 + -6.6073 -4.3927 0.7038 H 0 0 0 0 0 0 + -7.2327 -2.7707 0.9179 H 0 0 0 0 0 0 + 6.7855 4.6391 -0.7314 H 0 0 0 0 0 0 + 5.4256 4.5010 0.3932 H 0 0 0 0 0 0 + 5.1392 4.6308 -1.3808 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +1-235791 + +> <Family> +F.1 + +> <PC_uM> +0.720000 + +> <TG_uM> +N/A + +> <RL_uM> +0.075000 + +> <set> +1 + +$$$$ +1-236642 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -6.2748 -1.0072 0.5610 N 0 0 0 0 0 0 + -6.3131 -2.2863 0.9250 C 0 0 0 0 0 0 + -5.2783 -2.9588 1.4182 N 0 0 0 0 0 0 + -4.1261 -2.3101 1.5503 C 0 0 0 0 0 0 + -3.9479 -0.9639 1.2047 C 0 0 0 0 0 0 + -5.1050 -0.3621 0.7152 C 0 0 0 0 0 0 + -3.0980 -3.0123 2.0415 N 0 0 0 0 0 0 + -1.9047 -2.3759 2.1819 C 0 0 0 0 0 0 + -1.7172 -1.0451 1.8535 C 0 0 0 0 0 0 + -2.7456 -0.3177 1.3495 N 0 0 0 0 0 0 + -0.3556 -0.3994 1.9968 C 0 0 0 0 0 0 + 0.4339 -0.5928 0.7855 N 0 0 0 0 0 0 + 1.7516 -0.2080 0.6434 C 0 0 0 0 0 0 + 2.3968 -0.4508 -0.5791 C 0 0 0 0 0 0 + 3.7410 -0.1169 -0.7767 C 0 0 0 0 0 0 + 4.4634 0.4771 0.2588 C 0 0 0 0 0 0 + 3.8537 0.6979 1.4939 C 0 0 0 0 0 0 + 2.5079 0.3563 1.6787 C 0 0 0 0 0 0 + -5.0902 0.9574 0.2808 N 0 0 0 0 0 0 + -7.4897 -2.9522 0.7792 N 0 0 0 0 0 0 + 5.8964 0.8102 0.0859 C 0 0 0 0 0 0 + 6.7016 0.2746 0.8488 O 0 0 0 0 0 0 + 6.2687 1.6914 -0.9261 N 0 0 0 0 0 0 + 7.6797 1.8708 -1.2400 C 0 0 0 0 0 0 + 5.3368 2.4989 -1.7112 C 0 0 0 0 0 0 + -1.0896 -2.9821 2.5684 H 0 0 0 0 0 0 + 0.1514 -0.8322 2.8676 H 0 0 0 0 0 0 + -0.4915 0.6719 2.1866 H 0 0 0 0 0 0 + -0.0883 -0.8334 -0.0563 H 0 0 0 0 0 0 + 1.8515 -0.9151 -1.4003 H 0 0 0 0 0 0 + 4.2132 -0.3306 -1.7329 H 0 0 0 0 0 0 + 4.4158 1.1357 2.3162 H 0 0 0 0 0 0 + 2.0675 0.5472 2.6549 H 0 0 0 0 0 0 + -4.4262 1.5896 0.7186 H 0 0 0 0 0 0 + -5.9728 1.3511 -0.0258 H 0 0 0 0 0 0 + -7.5511 -3.9271 1.0342 H 0 0 0 0 0 0 + -8.2931 -2.4730 0.3991 H 0 0 0 0 0 0 + 7.8297 1.6833 -2.3073 H 0 0 0 0 0 0 + 8.3140 1.1880 -0.6692 H 0 0 0 0 0 0 + 7.9639 2.9005 -1.0049 H 0 0 0 0 0 0 + 5.7259 3.5189 -1.7862 H 0 0 0 0 0 0 + 4.3472 2.5472 -1.2535 H 0 0 0 0 0 0 + 5.2602 2.0650 -2.7121 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 25 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +1-236642 + +> <Family> +F.1 + +> <PC_uM> +>5 + +> <TG_uM> +N/A + +> <RL_uM> +>10 + +> <set> +0 + +$$$$ +1-241522 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -6.4757 -2.4212 1.1796 N 0 0 0 0 0 0 + -6.6617 -3.7283 1.0173 C 0 0 0 0 0 0 + -5.6910 -4.6004 0.7656 N 0 0 0 0 0 0 + -4.4500 -4.1340 0.6728 C 0 0 0 0 0 0 + -4.1154 -2.7813 0.8205 C 0 0 0 0 0 0 + -5.2159 -1.9641 1.0675 C 0 0 0 0 0 0 + -3.4906 -5.0338 0.4239 N 0 0 0 0 0 0 + -2.2104 -4.5867 0.3242 C 0 0 0 0 0 0 + -1.8648 -3.2549 0.4681 C 0 0 0 0 0 0 + -2.8254 -2.3254 0.7186 N 0 0 0 0 0 0 + -0.4121 -2.8318 0.3406 C 0 0 0 0 0 0 + -0.2597 -1.3982 0.5654 N 0 0 0 0 0 0 + 0.9287 -0.7081 0.5196 C 0 0 0 0 0 0 + 0.9232 0.6723 0.7607 C 0 0 0 0 0 0 + 2.1017 1.4304 0.7294 C 0 0 0 0 0 0 + 3.3228 0.8135 0.4471 C 0 0 0 0 0 0 + 3.3464 -0.5659 0.2182 C 0 0 0 0 0 0 + 2.1606 -1.3130 0.2509 C 0 0 0 0 0 0 + -5.0540 -0.6016 1.2884 N 0 0 0 0 0 0 + -7.9317 -4.2042 1.1177 N 0 0 0 0 0 0 + 4.6102 1.5673 0.4114 C 0 0 0 0 0 0 + 5.6691 0.9937 0.6579 O 0 0 0 0 0 0 + 4.5373 2.8993 0.0713 N 0 0 0 0 0 0 + 7.5539 4.6325 -1.4661 C 0 0 0 0 0 0 + 6.3542 3.7038 -1.3782 C 0 0 0 0 0 0 + 5.7008 3.7631 -0.0009 C 0 0 0 0 0 0 + -1.4610 -5.3473 0.1217 H 0 0 0 0 0 0 + -0.0645 -3.0891 -0.6666 H 0 0 0 0 0 0 + 0.1768 -3.3871 1.0797 H 0 0 0 0 0 0 + -1.1314 -0.9033 0.7596 H 0 0 0 0 0 0 + -0.0142 1.1808 0.9853 H 0 0 0 0 0 0 + 2.0401 2.4926 0.9512 H 0 0 0 0 0 0 + 4.2856 -1.0735 0.0053 H 0 0 0 0 0 0 + 2.2298 -2.3821 0.0609 H 0 0 0 0 0 0 + -4.2715 -0.1428 0.8307 H 0 0 0 0 0 0 + -5.8968 -0.0547 1.4240 H 0 0 0 0 0 0 + -8.1109 -5.1907 1.0014 H 0 0 0 0 0 0 + -8.6910 -3.5671 1.3096 H 0 0 0 0 0 0 + 3.6460 3.3038 -0.1997 H 0 0 0 0 0 0 + 8.0060 4.5749 -2.4612 H 0 0 0 0 0 0 + 8.3164 4.3586 -0.7300 H 0 0 0 0 0 0 + 7.2597 5.6715 -1.2862 H 0 0 0 0 0 0 + 6.6723 2.6780 -1.5992 H 0 0 0 0 0 0 + 5.6237 3.9794 -2.1482 H 0 0 0 0 0 0 + 6.4140 3.4656 0.7757 H 0 0 0 0 0 0 + 5.3590 4.7799 0.2197 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 26 1 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +1-241522 + +> <Family> +F.1 + +> <PC_uM> +3.100000 + +> <TG_uM> +N/A + +> <RL_uM> +0.480000 + +> <set> +2 + +$$$$ +8-1 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -4.7305 -0.3237 0.1296 N 0 0 0 0 0 0 + -4.8028 -1.6178 0.4291 C 0 0 0 0 0 0 + -3.7595 -2.3728 0.7577 N 0 0 0 0 0 0 + -2.5631 -1.7944 0.7882 C 0 0 0 0 0 0 + -2.3472 -0.4409 0.4986 C 0 0 0 0 0 0 + -3.5145 0.2484 0.1796 C 0 0 0 0 0 0 + -1.5281 -2.5759 1.1181 N 0 0 0 0 0 0 + -0.2924 -2.0100 1.1590 C 0 0 0 0 0 0 + -0.0656 -0.6735 0.8802 C 0 0 0 0 0 0 + -1.1012 0.1334 0.5419 N 0 0 0 0 0 0 + 1.3236 -0.0911 0.9345 C 0 0 0 0 0 0 + 2.2634 -0.4518 -0.5977 S 0 0 0 0 0 0 + 3.6941 0.5894 -0.3575 C 0 0 0 0 0 0 + 4.1127 1.4076 -1.4135 C 0 0 0 0 0 0 + 5.2343 2.2294 -1.2738 C 0 0 0 0 0 0 + 5.9511 2.2334 -0.0793 C 0 0 0 0 0 0 + 5.5517 1.4101 0.9714 C 0 0 0 0 0 0 + 4.4306 0.5867 0.8316 C 0 0 0 0 0 0 + -3.4707 1.5890 -0.1835 N 0 0 0 0 0 0 + -6.0278 -2.2076 0.3954 N 0 0 0 0 0 0 + 0.5212 -2.6786 1.4280 H 0 0 0 0 0 0 + 1.8522 -0.4934 1.8047 H 0 0 0 0 0 0 + 1.2509 0.9947 1.0601 H 0 0 0 0 0 0 + 3.5675 1.4195 -2.3562 H 0 0 0 0 0 0 + 5.5475 2.8661 -2.0994 H 0 0 0 0 0 0 + 6.8244 2.8740 0.0309 H 0 0 0 0 0 0 + 6.1167 1.4038 1.9021 H 0 0 0 0 0 0 + 4.1558 -0.0596 1.6622 H 0 0 0 0 0 0 + -2.7272 2.1583 0.2111 H 0 0 0 0 0 0 + -4.3578 2.0455 -0.3650 H 0 0 0 0 0 0 + -6.1214 -3.1877 0.6183 H 0 0 0 0 0 0 + -6.8400 -1.6606 0.1497 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 24 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 17 18 2 0 0 0 + 17 27 1 0 0 0 + 18 28 1 0 0 0 + 19 29 1 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 + 20 32 1 0 0 0 +M END +> <Name> +8-1 + +> <Family> +F.1 + +> <PC_uM> +9.500000 + +> <TG_uM> +0.770000 + +> <RL_uM> +246.000000 + +> <set> +0 + +$$$$ +9-12a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.9097 -0.0841 1.3325 N 0 0 0 0 0 0 + -4.9196 -1.4069 1.4733 C 0 0 0 0 0 0 + -3.8540 -2.1380 1.7838 N 0 0 0 0 0 0 + -2.7000 -1.5034 1.9629 C 0 0 0 0 0 0 + -2.5510 -0.1149 1.8477 C 0 0 0 0 0 0 + -3.7372 0.5435 1.5322 C 0 0 0 0 0 0 + -1.6407 -2.2623 2.2679 N 0 0 0 0 0 0 + -0.4466 -1.6390 2.4558 C 0 0 0 0 0 0 + -0.2884 -0.2680 2.3573 C 0 0 0 0 0 0 + -1.3481 0.5172 2.0404 N 0 0 0 0 0 0 + 1.0718 0.3682 2.5490 C 0 0 0 0 0 0 + 1.8183 0.3707 1.2948 N 0 0 0 0 0 0 + 3.1446 0.7719 1.1671 C 0 0 0 0 0 0 + 3.8735 1.2217 2.2815 C 0 0 0 0 0 0 + 5.2104 1.6014 2.1772 C 0 0 0 0 0 0 + 5.8602 1.5234 0.9523 C 0 0 0 0 0 0 + 5.1878 1.0548 -0.1817 C 0 0 0 0 0 0 + 3.8237 0.6632 -0.0897 C 0 0 0 0 0 0 + -3.7544 1.9184 1.3321 N 0 0 0 0 0 0 + -6.1002 -2.0549 1.2849 N 0 0 0 0 0 0 + 5.8726 0.9681 -1.4059 C 0 0 0 0 0 0 + 5.2398 0.4918 -2.5516 C 0 0 0 0 0 0 + 3.9130 0.0930 -2.4861 C 0 0 0 0 0 0 + 3.2180 0.1760 -1.2754 C 0 0 0 0 0 0 + 0.3931 -2.2889 2.6873 H 0 0 0 0 0 0 + 1.6117 -0.1858 3.3263 H 0 0 0 0 0 0 + 0.9328 1.3966 2.9030 H 0 0 0 0 0 0 + 1.2458 0.3417 0.4546 H 0 0 0 0 0 0 + 3.4094 1.3032 3.2622 H 0 0 0 0 0 0 + 5.7446 1.9586 3.0559 H 0 0 0 0 0 0 + 6.9057 1.8253 0.8939 H 0 0 0 0 0 0 + -3.0719 2.4752 1.8389 H 0 0 0 0 0 0 + -4.6545 2.3457 1.1441 H 0 0 0 0 0 0 + -6.1450 -3.0587 1.3816 H 0 0 0 0 0 0 + -6.9278 -1.5281 1.0466 H 0 0 0 0 0 0 + 6.9175 1.2706 -1.4767 H 0 0 0 0 0 0 + 5.7854 0.4291 -3.4911 H 0 0 0 0 0 0 + 3.4117 -0.2863 -3.3749 H 0 0 0 0 0 0 + 2.1827 -0.1584 -1.2756 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +9-12a + +> <Family> +F.1 + +> <PC_uM> +0.130000 + +> <TG_uM> +0.076000 + +> <RL_uM> +1.260000 + +> <set> +0 + +$$$$ +9-12c + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 38 41 0 0 0 0 0 0 0 0999 V2000 + -4.8826 -0.6753 2.5364 N 0 0 0 0 0 0 + -5.0235 -1.7231 1.7290 C 0 0 0 0 0 0 + -4.0839 -2.1646 0.8989 N 0 0 0 0 0 0 + -2.9266 -1.5113 0.8721 C 0 0 0 0 0 0 + -2.6465 -0.3949 1.6705 C 0 0 0 0 0 0 + -3.7001 -0.0357 2.5075 C 0 0 0 0 0 0 + -1.9991 -1.9701 0.0234 N 0 0 0 0 0 0 + -0.8056 -1.3207 -0.0251 C 0 0 0 0 0 0 + -0.5168 -0.2154 0.7562 C 0 0 0 0 0 0 + -1.4426 0.2624 1.6236 N 0 0 0 0 0 0 + 0.8252 0.4641 0.6777 C 0 0 0 0 0 0 + 2.0760 -0.4020 1.6953 S 0 0 0 0 0 0 + 3.4695 0.6930 1.3894 C 0 0 0 0 0 0 + 3.6981 1.6917 2.3477 C 0 0 0 0 0 0 + 4.7505 2.5878 2.1960 C 0 0 0 0 0 0 + 5.5874 2.4918 1.0876 C 0 0 0 0 0 0 + 5.3894 1.4983 0.1171 C 0 0 0 0 0 0 + 4.3218 0.5731 0.2548 C 0 0 0 0 0 0 + -3.6057 1.0817 3.3283 N 0 0 0 0 0 0 + -6.2112 -2.3852 1.7532 N 0 0 0 0 0 0 + 6.2514 1.4209 -0.9894 C 0 0 0 0 0 0 + 6.0809 0.4420 -1.9664 C 0 0 0 0 0 0 + 5.0463 -0.4756 -1.8486 C 0 0 0 0 0 0 + 4.1804 -0.4126 -0.7540 C 0 0 0 0 0 0 + -0.0783 -1.7267 -0.7233 H 0 0 0 0 0 0 + 0.7273 1.4945 1.0373 H 0 0 0 0 0 0 + 1.1562 0.5099 -0.3656 H 0 0 0 0 0 0 + 3.0545 1.7832 3.2215 H 0 0 0 0 0 0 + 4.9197 3.3628 2.9413 H 0 0 0 0 0 0 + 6.4058 3.2051 0.9889 H 0 0 0 0 0 0 + -2.6818 1.3403 3.6635 H 0 0 0 0 0 0 + -4.3906 1.2689 3.9423 H 0 0 0 0 0 0 + -6.3555 -3.1838 1.1529 H 0 0 0 0 0 0 + -6.9457 -2.0723 2.3711 H 0 0 0 0 0 0 + 7.0724 2.1296 -1.1000 H 0 0 0 0 0 0 + 6.7585 0.3968 -2.8171 H 0 0 0 0 0 0 + 4.9093 -1.2447 -2.6067 H 0 0 0 0 0 0 + 3.3863 -1.1556 -0.7001 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 2 0 0 0 + 21 35 1 0 0 0 + 22 23 1 0 0 0 + 22 36 1 0 0 0 + 23 24 2 0 0 0 + 23 37 1 0 0 0 + 24 38 1 0 0 0 +M END +> <Name> +9-12c + +> <Family> +F.1 + +> <PC_uM> +4.200000 + +> <TG_uM> +7.000000 + +> <RL_uM> +8.200000 + +> <set> +1 + +$$$$ +9-12d + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.8821 -0.7304 -0.0806 N 0 0 0 0 0 0 + -4.7858 -2.0436 -0.2701 C 0 0 0 0 0 0 + -3.6404 -2.7169 -0.3003 N 0 0 0 0 0 0 + -2.5160 -2.0276 -0.1398 C 0 0 0 0 0 0 + -2.4748 -0.6426 0.0665 C 0 0 0 0 0 0 + -3.7353 -0.0515 0.0973 C 0 0 0 0 0 0 + -1.3762 -2.7272 -0.1872 N 0 0 0 0 0 0 + -0.2082 -2.0473 -0.0416 C 0 0 0 0 0 0 + -0.1531 -0.6796 0.1638 C 0 0 0 0 0 0 + -1.2977 0.0452 0.2248 N 0 0 0 0 0 0 + 1.1695 0.0327 0.2825 C 0 0 0 0 0 0 + 1.8040 0.5199 -1.3680 S 0 0 0 0 0 0 + 3.5076 0.9051 -0.9920 C 0 0 0 0 0 0 + 4.4833 0.5432 -1.9276 C 0 0 0 0 0 0 + 5.8309 0.8195 -1.6896 C 0 0 0 0 0 0 + 6.2152 1.4706 -0.5189 C 0 0 0 0 0 0 + 5.2524 1.8659 0.4156 C 0 0 0 0 0 0 + 3.9005 1.5746 0.1729 C 0 0 0 0 0 0 + -3.8717 1.3232 0.2458 N 0 0 0 0 0 0 + -5.9380 -2.7435 -0.4481 N 0 0 0 0 0 0 + 5.6727 2.5464 1.6872 C 0 0 0 0 0 0 + 0.6958 -2.6478 -0.1001 H 0 0 0 0 0 0 + 1.8931 -0.6147 0.7904 H 0 0 0 0 0 0 + 1.0344 0.9317 0.8939 H 0 0 0 0 0 0 + 4.2081 0.0337 -2.8505 H 0 0 0 0 0 0 + 6.5828 0.5236 -2.4191 H 0 0 0 0 0 0 + 7.2716 1.6710 -0.3428 H 0 0 0 0 0 0 + 3.1583 1.8894 0.9035 H 0 0 0 0 0 0 + -3.1523 1.8125 0.7710 H 0 0 0 0 0 0 + -4.8161 1.6885 0.3016 H 0 0 0 0 0 0 + -5.9028 -3.7404 -0.6028 H 0 0 0 0 0 0 + -6.8232 -2.2588 -0.4392 H 0 0 0 0 0 0 + 4.8551 3.1409 2.1069 H 0 0 0 0 0 0 + 6.5087 3.2290 1.5017 H 0 0 0 0 0 0 + 5.9786 1.7996 2.4259 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 28 1 0 0 0 + 19 29 1 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 + 20 32 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +9-12d + +> <Family> +F.1 + +> <PC_uM> +21.200000 + +> <TG_uM> +1.800000 + +> <RL_uM> +8.480000 + +> <set> +0 + +$$$$ +9-12e + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -5.2540 -0.9816 0.1024 N 0 0 0 0 0 0 + -5.3248 -2.2695 0.4284 C 0 0 0 0 0 0 + -4.2829 -3.0131 0.7862 N 0 0 0 0 0 0 + -3.0889 -2.4300 0.8155 C 0 0 0 0 0 0 + -2.8750 -1.0831 0.4967 C 0 0 0 0 0 0 + -4.0412 -0.4038 0.1529 C 0 0 0 0 0 0 + -2.0542 -3.1995 1.1742 N 0 0 0 0 0 0 + -0.8203 -2.6291 1.2097 C 0 0 0 0 0 0 + -0.5963 -1.2989 0.8998 C 0 0 0 0 0 0 + -1.6321 -0.5036 0.5358 N 0 0 0 0 0 0 + 0.7899 -0.7099 0.9457 C 0 0 0 0 0 0 + 1.7214 -1.0654 -0.5922 S 0 0 0 0 0 0 + 3.1436 -0.0121 -0.3591 C 0 0 0 0 0 0 + 3.5332 0.8328 -1.4030 C 0 0 0 0 0 0 + 4.6479 1.6661 -1.2655 C 0 0 0 0 0 0 + 5.4022 1.6523 -0.0875 C 0 0 0 0 0 0 + 5.0135 0.8055 0.9559 C 0 0 0 0 0 0 + 3.8986 -0.0279 0.8169 C 0 0 0 0 0 0 + -3.9968 0.9304 -0.2337 N 0 0 0 0 0 0 + -6.5465 -2.8652 0.3907 N 0 0 0 0 0 0 + 6.5767 2.5726 0.0740 C 0 0 0 0 0 0 + -0.0069 -3.2888 1.5003 H 0 0 0 0 0 0 + 1.3270 -1.1074 1.8131 H 0 0 0 0 0 0 + 0.7110 0.3760 1.0717 H 0 0 0 0 0 0 + 2.9703 0.8599 -2.3349 H 0 0 0 0 0 0 + 4.9229 2.3245 -2.0888 H 0 0 0 0 0 0 + 5.5798 0.7823 1.8864 H 0 0 0 0 0 0 + 3.6420 -0.6912 1.6401 H 0 0 0 0 0 0 + -3.2582 1.5073 0.1599 H 0 0 0 0 0 0 + -4.8819 1.3832 -0.4325 H 0 0 0 0 0 0 + -6.6395 -3.8418 0.6284 H 0 0 0 0 0 0 + -7.3564 -2.3273 0.1182 H 0 0 0 0 0 0 + 6.2452 3.5356 0.4742 H 0 0 0 0 0 0 + 7.0744 2.7399 -0.8869 H 0 0 0 0 0 0 + 7.3196 2.1437 0.7543 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 27 1 0 0 0 + 18 28 1 0 0 0 + 19 29 1 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 + 20 32 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +9-12e + +> <Family> +F.1 + +> <PC_uM> +30.000000 + +> <TG_uM> +15.000000 + +> <RL_uM> +26.000000 + +> <set> +0 + +$$$$ +9-12g + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -5.5946 -1.5965 0.4463 N 0 0 0 0 0 0 + -5.4476 -2.9136 0.3323 C 0 0 0 0 0 0 + -4.2757 -3.5347 0.2447 N 0 0 0 0 0 0 + -3.1767 -2.7876 0.2725 C 0 0 0 0 0 0 + -3.1896 -1.3921 0.3929 C 0 0 0 0 0 0 + -4.4719 -0.8573 0.4875 C 0 0 0 0 0 0 + -2.0093 -3.4353 0.1790 N 0 0 0 0 0 0 + -0.8687 -2.6961 0.2045 C 0 0 0 0 0 0 + -0.8671 -1.3176 0.3273 C 0 0 0 0 0 0 + -2.0396 -0.6437 0.4232 N 0 0 0 0 0 0 + 0.4224 -0.5384 0.3332 C 0 0 0 0 0 0 + 1.0131 -0.2183 -1.3713 S 0 0 0 0 0 0 + 2.5711 0.5657 -1.0068 C 0 0 0 0 0 0 + 2.6380 1.7631 -0.2888 C 0 0 0 0 0 0 + 3.8726 2.3726 -0.0302 C 0 0 0 0 0 0 + 5.0526 1.7922 -0.4944 C 0 0 0 0 0 0 + 4.9847 0.6008 -1.2202 C 0 0 0 0 0 0 + 3.7528 -0.0078 -1.4801 C 0 0 0 0 0 0 + -4.6648 0.5168 0.5609 N 0 0 0 0 0 0 + -6.5736 -3.6757 0.3037 N 0 0 0 0 0 0 + 6.3159 2.2830 -0.3131 O 0 0 0 0 0 0 + 6.4314 3.5047 0.4152 C 0 0 0 0 0 0 + 0.0577 -3.2582 0.1193 H 0 0 0 0 0 0 + 1.1866 -1.0893 0.8929 H 0 0 0 0 0 0 + 0.2593 0.4156 0.8457 H 0 0 0 0 0 0 + 1.7320 2.2471 0.0722 H 0 0 0 0 0 0 + 3.8702 3.3021 0.5329 H 0 0 0 0 0 0 + 5.8965 0.1366 -1.5929 H 0 0 0 0 0 0 + 3.7325 -0.9337 -2.0524 H 0 0 0 0 0 0 + -3.9332 1.0709 0.9975 H 0 0 0 0 0 0 + -5.6190 0.8423 0.6680 H 0 0 0 0 0 0 + -6.5007 -4.6792 0.2221 H 0 0 0 0 0 0 + -7.4786 -3.2341 0.3751 H 0 0 0 0 0 0 + 7.4942 3.7591 0.4705 H 0 0 0 0 0 0 + 6.0621 3.3882 1.4393 H 0 0 0 0 0 0 + 5.9187 4.3216 -0.1031 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 21 22 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +9-12g + +> <Family> +F.1 + +> <PC_uM> +17.200000 + +> <TG_uM> +14.000000 + +> <RL_uM> +10.200000 + +> <set> +0 + +$$$$ +9-12h + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -5.7271 -1.2224 -0.1776 N 0 0 0 0 0 0 + -5.5958 -2.5302 -0.3838 C 0 0 0 0 0 0 + -4.4311 -3.1635 -0.4766 N 0 0 0 0 0 0 + -3.3226 -2.4393 -0.3598 C 0 0 0 0 0 0 + -3.3190 -1.0570 -0.1347 C 0 0 0 0 0 0 + -4.5957 -0.5081 -0.0442 C 0 0 0 0 0 0 + -2.1625 -3.0967 -0.4718 N 0 0 0 0 0 0 + -1.0122 -2.3796 -0.3629 C 0 0 0 0 0 0 + -0.9945 -1.0152 -0.1320 C 0 0 0 0 0 0 + -2.1602 -0.3325 -0.0135 N 0 0 0 0 0 0 + 0.3053 -0.2587 -0.0395 C 0 0 0 0 0 0 + 0.8069 0.3871 -1.6802 S 0 0 0 0 0 0 + 2.4862 0.9047 -1.3566 C 0 0 0 0 0 0 + 3.4526 0.6310 -2.3278 C 0 0 0 0 0 0 + 4.7801 1.0309 -2.1476 C 0 0 0 0 0 0 + 5.1571 1.7207 -0.9933 C 0 0 0 0 0 0 + 4.1872 2.0130 -0.0131 C 0 0 0 0 0 0 + 2.8585 1.6083 -0.2050 C 0 0 0 0 0 0 + -4.7691 0.8609 0.1204 N 0 0 0 0 0 0 + -6.7307 -3.2688 -0.5100 N 0 0 0 0 0 0 + 6.4324 2.1552 -0.7278 O 0 0 0 0 0 0 + 7.4330 1.8831 -1.7066 C 0 0 0 0 0 0 + 4.6394 2.7044 1.0857 O 0 0 0 0 0 0 + 3.6979 2.9899 2.1177 C 0 0 0 0 0 0 + -0.0927 -2.9485 -0.4711 H 0 0 0 0 0 0 + 1.0900 -0.9085 0.3634 H 0 0 0 0 0 0 + 0.1751 0.5789 0.6540 H 0 0 0 0 0 0 + 3.1862 0.0995 -3.2408 H 0 0 0 0 0 0 + 5.4898 0.7854 -2.9328 H 0 0 0 0 0 0 + 2.0983 1.8521 0.5294 H 0 0 0 0 0 0 + -4.0437 1.3683 0.6193 H 0 0 0 0 0 0 + -5.7204 1.1980 0.2138 H 0 0 0 0 0 0 + -6.6690 -4.2646 -0.6640 H 0 0 0 0 0 0 + -7.6320 -2.8182 -0.4466 H 0 0 0 0 0 0 + 8.3778 2.2934 -1.3375 H 0 0 0 0 0 0 + 7.2017 2.3794 -2.6547 H 0 0 0 0 0 0 + 7.5685 0.8052 -1.8424 H 0 0 0 0 0 0 + 4.2309 3.5148 2.9164 H 0 0 0 0 0 0 + 3.2851 2.0682 2.5406 H 0 0 0 0 0 0 + 2.9058 3.6524 1.7543 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 24 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +9-12h + +> <Family> +F.1 + +> <PC_uM> +58.200000 + +> <TG_uM> +23.200000 + +> <RL_uM> +36.300000 + +> <set> +2 + +$$$$ +9-12i + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -4.7325 -0.3590 -0.1838 N 0 0 0 0 0 0 + -4.7948 -1.6406 0.1670 C 0 0 0 0 0 0 + -3.7494 -2.3685 0.5459 N 0 0 0 0 0 0 + -2.5604 -1.7750 0.5717 C 0 0 0 0 0 0 + -2.3552 -0.4327 0.2274 C 0 0 0 0 0 0 + -3.5246 0.2297 -0.1371 C 0 0 0 0 0 0 + -1.5223 -2.5293 0.9513 N 0 0 0 0 0 0 + -0.2930 -1.9487 0.9820 C 0 0 0 0 0 0 + -0.0765 -0.6238 0.6456 C 0 0 0 0 0 0 + -1.1162 0.1568 0.2621 N 0 0 0 0 0 0 + 1.3064 -0.0259 0.6819 C 0 0 0 0 0 0 + 2.2665 -0.4657 -0.8168 S 0 0 0 0 0 0 + 3.6922 0.5868 -0.5991 C 0 0 0 0 0 0 + 4.0712 1.4317 -1.6491 C 0 0 0 0 0 0 + 5.1862 2.2639 -1.5226 C 0 0 0 0 0 0 + 5.9359 2.2496 -0.3475 C 0 0 0 0 0 0 + 5.5705 1.3970 0.6922 C 0 0 0 0 0 0 + 4.4572 0.5637 0.5712 C 0 0 0 0 0 0 + -3.4905 1.5554 -0.5528 N 0 0 0 0 0 0 + -6.0117 -2.2465 0.1331 N 0 0 0 0 0 0 + 6.5040 1.3686 2.1396 Cl 0 0 0 0 0 0 + 0.5242 -2.5957 1.2895 H 0 0 0 0 0 0 + 1.8292 -0.3696 1.5804 H 0 0 0 0 0 0 + 1.2224 1.0651 0.7410 H 0 0 0 0 0 0 + 3.4993 1.4564 -2.5759 H 0 0 0 0 0 0 + 5.4691 2.9227 -2.3417 H 0 0 0 0 0 0 + 6.8026 2.8999 -0.2537 H 0 0 0 0 0 0 + 4.2015 -0.1057 1.3884 H 0 0 0 0 0 0 + -2.7618 2.1489 -0.1664 H 0 0 0 0 0 0 + -4.3794 1.9932 -0.7672 H 0 0 0 0 0 0 + -6.0979 -3.2196 0.3873 H 0 0 0 0 0 0 + -6.8238 -1.7202 -0.1544 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 28 1 0 0 0 + 19 29 1 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 + 20 32 1 0 0 0 +M END +> <Name> +9-12i + +> <Family> +F.1 + +> <PC_uM> +42.200000 + +> <TG_uM> +5.700000 + +> <RL_uM> +26.600000 + +> <set> +1 + +$$$$ +9-12j + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -4.9079 -0.5056 0.1034 N 0 0 0 0 0 0 + -5.0073 -1.8028 0.3817 C 0 0 0 0 0 0 + -3.9849 -2.5784 0.7272 N 0 0 0 0 0 0 + -2.7800 -2.0205 0.7908 C 0 0 0 0 0 0 + -2.5361 -0.6674 0.5217 C 0 0 0 0 0 0 + -3.6848 0.0461 0.1893 C 0 0 0 0 0 0 + -1.7645 -2.8233 1.1316 N 0 0 0 0 0 0 + -0.5198 -2.2801 1.1981 C 0 0 0 0 0 0 + -0.2659 -0.9452 0.9365 C 0 0 0 0 0 0 + -1.2819 -0.1161 0.5930 N 0 0 0 0 0 0 + 1.1330 -0.3889 1.0019 C 0 0 0 0 0 0 + 2.0631 -0.7451 -0.5369 S 0 0 0 0 0 0 + 3.4541 0.3540 -0.3377 C 0 0 0 0 0 0 + 3.8189 1.1724 -1.4138 C 0 0 0 0 0 0 + 4.9109 2.0394 -1.3085 C 0 0 0 0 0 0 + 5.6478 2.0833 -0.1277 C 0 0 0 0 0 0 + 5.3035 1.2647 0.9455 C 0 0 0 0 0 0 + 4.2108 0.3976 0.8385 C 0 0 0 0 0 0 + -3.6113 1.3913 -0.1513 N 0 0 0 0 0 0 + -6.2388 -2.3746 0.3023 N 0 0 0 0 0 0 + 6.9926 3.1490 0.0036 Cl 0 0 0 0 0 0 + 0.2784 -2.9662 1.4692 H 0 0 0 0 0 0 + 1.6581 -0.8117 1.8647 H 0 0 0 0 0 0 + 1.0766 0.6963 1.1432 H 0 0 0 0 0 0 + 3.2546 1.1490 -2.3448 H 0 0 0 0 0 0 + 5.1760 2.6719 -2.1523 H 0 0 0 0 0 0 + 5.8801 1.2886 1.8674 H 0 0 0 0 0 0 + 3.9740 -0.2451 1.6835 H 0 0 0 0 0 0 + -2.8699 1.9426 0.2716 H 0 0 0 0 0 0 + -4.4863 1.8650 -0.3464 H 0 0 0 0 0 0 + -6.3516 -3.3579 0.5007 H 0 0 0 0 0 0 + -7.0337 -1.8136 0.0328 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 27 1 0 0 0 + 18 28 1 0 0 0 + 19 29 1 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 + 20 32 1 0 0 0 +M END +> <Name> +9-12j + +> <Family> +F.1 + +> <PC_uM> +42.100000 + +> <TG_uM> +16.800000 + +> <RL_uM> +14.300000 + +> <set> +0 + +$$$$ +9-12k + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -5.0671 -0.0713 0.2400 N 0 0 0 0 0 0 + -5.0918 -1.3984 0.3271 C 0 0 0 0 0 0 + -4.0281 -2.1553 0.5761 N 0 0 0 0 0 0 + -2.8612 -1.5431 0.7506 C 0 0 0 0 0 0 + -2.6968 -0.1529 0.6910 C 0 0 0 0 0 0 + -3.8814 0.5327 0.4336 C 0 0 0 0 0 0 + -1.8048 -2.3275 0.9955 N 0 0 0 0 0 0 + -0.5988 -1.7273 1.1829 C 0 0 0 0 0 0 + -0.4253 -0.3553 1.1410 C 0 0 0 0 0 0 + -1.4814 0.4557 0.8817 N 0 0 0 0 0 0 + 0.9451 0.2564 1.3377 C 0 0 0 0 0 0 + 1.6550 0.3561 0.0674 N 0 0 0 0 0 0 + 2.9614 0.7818 -0.0608 C 0 0 0 0 0 0 + 3.5276 0.8491 -1.3426 C 0 0 0 0 0 0 + 4.8578 1.2397 -1.5358 C 0 0 0 0 0 0 + 5.6470 1.5615 -0.4380 C 0 0 0 0 0 0 + 5.1149 1.4912 0.8448 C 0 0 0 0 0 0 + 3.7825 1.0982 1.0284 C 0 0 0 0 0 0 + -3.8852 1.9148 0.2900 N 0 0 0 0 0 0 + -6.2868 -2.0226 0.1492 N 0 0 0 0 0 0 + 7.2835 2.0412 -0.6657 Cl 0 0 0 0 0 0 + 0.2368 -2.3968 1.3681 H 0 0 0 0 0 0 + 1.5070 -0.3573 2.0521 H 0 0 0 0 0 0 + 0.8249 1.2540 1.7766 H 0 0 0 0 0 0 + 1.0815 0.3048 -0.7739 H 0 0 0 0 0 0 + 2.9299 0.5935 -2.2169 H 0 0 0 0 0 0 + 5.2624 1.2843 -2.5439 H 0 0 0 0 0 0 + 5.7240 1.7365 1.7118 H 0 0 0 0 0 0 + 3.4058 1.0527 2.0478 H 0 0 0 0 0 0 + -3.1833 2.4419 0.8022 H 0 0 0 0 0 0 + -4.7842 2.3600 0.1434 H 0 0 0 0 0 0 + -6.3449 -3.0284 0.2139 H 0 0 0 0 0 0 + -7.1148 -1.4753 -0.0354 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +9-12k + +> <Family> +F.1 + +> <PC_uM> +1.500000 + +> <TG_uM> +0.590000 + +> <RL_uM> +0.300000 + +> <set> +2 + +$$$$ +9-12l + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.5727 -2.4760 1.2924 N 0 0 0 0 0 0 + -4.5079 -3.7629 0.9617 C 0 0 0 0 0 0 + -3.3813 -4.4146 0.6925 N 0 0 0 0 0 0 + -2.2422 -3.7332 0.7604 C 0 0 0 0 0 0 + -2.1687 -2.3746 1.0954 C 0 0 0 0 0 0 + -3.4123 -1.7985 1.3431 C 0 0 0 0 0 0 + -1.1216 -4.4123 0.4878 N 0 0 0 0 0 0 + 0.0590 -3.7399 0.5482 C 0 0 0 0 0 0 + 0.1461 -2.4019 0.8874 C 0 0 0 0 0 0 + -0.9795 -1.6936 1.1594 N 0 0 0 0 0 0 + 1.4818 -1.6919 0.9119 C 0 0 0 0 0 0 + 1.6570 -0.9153 -0.3183 N 0 0 0 0 0 0 + 2.8668 -0.2476 -0.5063 C 0 0 0 0 0 0 + 2.8820 1.1531 -0.3868 C 0 0 0 0 0 0 + 4.0664 1.8915 -0.4847 C 0 0 0 0 0 0 + 5.2657 1.2217 -0.6971 C 0 0 0 0 0 0 + 5.2723 -0.1701 -0.8187 C 0 0 0 0 0 0 + 4.0821 -0.9149 -0.7378 C 0 0 0 0 0 0 + -3.5130 -0.4701 1.7386 N 0 0 0 0 0 0 + -5.6741 -4.4594 0.8973 N 0 0 0 0 0 0 + 4.1719 -2.4080 -0.9084 C 0 0 0 0 0 0 + 3.9149 3.2442 -0.3465 O 0 0 0 0 0 0 + 5.0991 4.0351 -0.4387 C 0 0 0 0 0 0 + 0.9440 -4.3223 0.3073 H 0 0 0 0 0 0 + 2.2831 -2.4237 1.0544 H 0 0 0 0 0 0 + 1.5006 -1.0194 1.7784 H 0 0 0 0 0 0 + 0.8207 -0.3799 -0.5609 H 0 0 0 0 0 0 + 1.9491 1.6834 -0.1987 H 0 0 0 0 0 0 + 6.2151 1.7443 -0.7748 H 0 0 0 0 0 0 + 6.2228 -0.6766 -0.9887 H 0 0 0 0 0 0 + -2.7965 0.1720 1.4116 H 0 0 0 0 0 0 + -4.4471 -0.0971 1.8659 H 0 0 0 0 0 0 + -5.6634 -5.4382 0.6511 H 0 0 0 0 0 0 + -6.5472 -3.9925 1.0946 H 0 0 0 0 0 0 + 4.9721 -2.6699 -1.6095 H 0 0 0 0 0 0 + 3.2470 -2.8217 -1.3224 H 0 0 0 0 0 0 + 4.3827 -2.8850 0.0534 H 0 0 0 0 0 0 + 4.8095 5.0826 -0.3119 H 0 0 0 0 0 0 + 5.5641 3.9337 -1.4248 H 0 0 0 0 0 0 + 5.8030 3.7837 0.3615 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +9-12l + +> <Family> +F.1 + +> <PC_uM> +>3 + +> <TG_uM> +0.440000 + +> <RL_uM> +>3 + +> <set> +1 + +$$$$ +9-12m + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.8736 -0.3376 0.3543 N 0 0 0 0 0 0 + -4.8833 -1.4019 1.1525 C 0 0 0 0 0 0 + -3.8311 -1.8379 1.8375 N 0 0 0 0 0 0 + -2.6910 -1.1664 1.7124 C 0 0 0 0 0 0 + -2.5431 -0.0313 0.9040 C 0 0 0 0 0 0 + -3.7160 0.3385 0.2506 C 0 0 0 0 0 0 + -1.6454 -1.6247 2.4109 N 0 0 0 0 0 0 + -0.4659 -0.9572 2.2983 C 0 0 0 0 0 0 + -0.3076 0.1658 1.5053 C 0 0 0 0 0 0 + -1.3550 0.6452 0.7898 N 0 0 0 0 0 0 + 1.0337 0.8592 1.4099 C 0 0 0 0 0 0 + 1.9766 0.0447 0.6395 N 0 0 0 0 0 0 + 3.3026 0.5044 0.5464 C 0 0 0 0 0 0 + 3.7620 1.0129 -0.6973 C 0 0 0 0 0 0 + 5.0461 1.5525 -0.8093 C 0 0 0 0 0 0 + 5.8836 1.5952 0.3031 C 0 0 0 0 0 0 + 5.4495 1.0879 1.5252 C 0 0 0 0 0 0 + 4.1691 0.5246 1.6593 C 0 0 0 0 0 0 + -3.7314 1.4196 -0.6225 N 0 0 0 0 0 0 + -6.0498 -2.0902 1.2746 N 0 0 0 0 0 0 + 3.7886 -0.0416 3.0013 C 0 0 0 0 0 0 + 2.8557 0.9375 -1.7314 O 0 0 0 0 0 0 + 3.3180 1.3154 -3.0265 C 0 0 0 0 0 0 + 0.3635 -1.3630 2.8713 H 0 0 0 0 0 0 + 1.3904 1.0618 2.4245 H 0 0 0 0 0 0 + 0.8993 1.8285 0.9138 H 0 0 0 0 0 0 + 1.5985 -0.2270 -0.2724 H 0 0 0 0 0 0 + 5.4242 1.9586 -1.7433 H 0 0 0 0 0 0 + 6.8816 2.0223 0.2159 H 0 0 0 0 0 0 + 6.1255 1.1237 2.3796 H 0 0 0 0 0 0 + -3.0821 2.1796 -0.4388 H 0 0 0 0 0 0 + -4.6245 1.6641 -1.0355 H 0 0 0 0 0 0 + -6.0960 -2.9031 1.8711 H 0 0 0 0 0 0 + -6.8683 -1.7791 0.7720 H 0 0 0 0 0 0 + 4.6663 -0.4585 3.5078 H 0 0 0 0 0 0 + 3.0695 -0.8606 2.9026 H 0 0 0 0 0 0 + 3.3626 0.7415 3.6354 H 0 0 0 0 0 0 + 2.5027 1.1376 -3.7344 H 0 0 0 0 0 0 + 4.1694 0.7010 -3.3377 H 0 0 0 0 0 0 + 3.5616 2.3820 -3.0601 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 22 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +9-12m + +> <Family> +F.1 + +> <PC_uM> +15.800000 + +> <TG_uM> +1.850000 + +> <RL_uM> +5.700000 + +> <set> +1 + +$$$$ +9-12n + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -5.0278 -0.4646 0.0210 N 0 0 0 0 0 0 + -4.9706 -1.7900 0.1195 C 0 0 0 0 0 0 + -3.8752 -2.4739 0.4338 N 0 0 0 0 0 0 + -2.7613 -1.7857 0.6619 C 0 0 0 0 0 0 + -2.6836 -0.3884 0.5942 C 0 0 0 0 0 0 + -3.8955 0.2169 0.2702 C 0 0 0 0 0 0 + -1.6711 -2.4978 0.9702 N 0 0 0 0 0 0 + -0.5166 -1.8198 1.2088 C 0 0 0 0 0 0 + -0.4285 -0.4399 1.1566 C 0 0 0 0 0 0 + -1.5206 0.2989 0.8372 N 0 0 0 0 0 0 + 0.8920 0.2605 1.4068 C 0 0 0 0 0 0 + 1.6452 0.3959 0.1663 N 0 0 0 0 0 0 + 2.9222 0.9249 0.0376 C 0 0 0 0 0 0 + 3.4768 0.9200 -1.2593 C 0 0 0 0 0 0 + 4.7658 1.3911 -1.5294 C 0 0 0 0 0 0 + 5.5361 1.8777 -0.4829 C 0 0 0 0 0 0 + 5.0208 1.8876 0.8174 C 0 0 0 0 0 0 + 3.7280 1.4139 1.0914 C 0 0 0 0 0 0 + -3.9820 1.5950 0.1143 N 0 0 0 0 0 0 + -6.1102 -2.4925 -0.1194 N 0 0 0 0 0 0 + 5.1443 1.3178 -2.8415 O 0 0 0 0 0 0 + 6.4583 1.7762 -3.1575 C 0 0 0 0 0 0 + 3.1867 1.4121 2.3528 O 0 0 0 0 0 0 + 3.9887 1.8936 3.4288 C 0 0 0 0 0 0 + 0.3495 -2.4328 1.4435 H 0 0 0 0 0 0 + 1.4547 -0.3203 2.1467 H 0 0 0 0 0 0 + 0.6794 1.2494 1.8294 H 0 0 0 0 0 0 + 1.1148 0.2367 -0.6897 H 0 0 0 0 0 0 + 2.8861 0.5334 -2.0901 H 0 0 0 0 0 0 + 6.5433 2.2571 -0.6332 H 0 0 0 0 0 0 + 5.6669 2.2777 1.5998 H 0 0 0 0 0 0 + -3.3448 2.1697 0.6588 H 0 0 0 0 0 0 + -4.8996 1.9792 -0.0820 H 0 0 0 0 0 0 + -6.1043 -3.4998 -0.0539 H 0 0 0 0 0 0 + -6.9588 -2.0022 -0.3621 H 0 0 0 0 0 0 + 6.6052 1.6478 -4.2342 H 0 0 0 0 0 0 + 7.2176 1.1784 -2.6427 H 0 0 0 0 0 0 + 6.5683 2.8415 -2.9297 H 0 0 0 0 0 0 + 3.3991 1.8055 4.3463 H 0 0 0 0 0 0 + 4.2355 2.9515 3.2928 H 0 0 0 0 0 0 + 4.8895 1.2839 3.5528 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 23 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +9-12n + +> <Family> +F.1 + +> <PC_uM> +6.200000 + +> <TG_uM> +6.900000 + +> <RL_uM> +22.900000 + +> <set> +0 + +$$$$ +9-12o + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.6222 0.2615 1.3693 N 0 0 0 0 0 0 + -5.0437 -0.9567 1.0406 C 0 0 0 0 0 0 + -4.3007 -1.8671 0.4197 N 0 0 0 0 0 0 + -3.0527 -1.5357 0.1045 C 0 0 0 0 0 0 + -2.4834 -0.2894 0.3946 C 0 0 0 0 0 0 + -3.3525 0.5748 1.0559 C 0 0 0 0 0 0 + -2.3267 -2.4667 -0.5258 N 0 0 0 0 0 0 + -1.0450 -2.1564 -0.8583 C 0 0 0 0 0 0 + -0.4671 -0.9318 -0.5729 C 0 0 0 0 0 0 + -1.1914 0.0268 0.0593 N 0 0 0 0 0 0 + 0.9686 -0.6394 -0.9698 C 0 0 0 0 0 0 + 1.8552 -0.4601 0.1991 N 0 0 0 0 0 0 + 2.9669 0.3910 0.0684 C 0 0 0 0 0 0 + 3.7156 0.4249 -1.1233 C 0 0 0 0 0 0 + 4.8377 1.2486 -1.2697 C 0 0 0 0 0 0 + 5.2289 2.0583 -0.2092 C 0 0 0 0 0 0 + 4.5042 2.0475 0.9875 C 0 0 0 0 0 0 + 3.3794 1.2266 1.1366 C 0 0 0 0 0 0 + -2.9620 1.8707 1.3711 N 0 0 0 0 0 0 + -6.3223 -1.2917 1.3599 N 0 0 0 0 0 0 + 5.4578 1.1629 -2.4862 O 0 0 0 0 0 0 + 6.6053 1.9883 -2.6825 C 0 0 0 0 0 0 + 2.6023 1.1896 2.2709 O 0 0 0 0 0 0 + 2.9789 2.0324 3.3568 C 0 0 0 0 0 0 + 2.0799 -1.6235 1.0621 C 0 0 0 0 0 0 + -0.4916 -2.9412 -1.3671 H 0 0 0 0 0 0 + 0.9374 0.2798 -1.5698 H 0 0 0 0 0 0 + 1.3590 -1.4353 -1.6162 H 0 0 0 0 0 0 + 3.4418 -0.2172 -1.9585 H 0 0 0 0 0 0 + 6.0931 2.7144 -0.2725 H 0 0 0 0 0 0 + 4.8478 2.7019 1.7844 H 0 0 0 0 0 0 + -1.9739 2.0324 1.5453 H 0 0 0 0 0 0 + -3.6240 2.4388 1.8875 H 0 0 0 0 0 0 + -6.6774 -2.2067 1.1242 H 0 0 0 0 0 0 + -6.9126 -0.6213 1.8304 H 0 0 0 0 0 0 + 6.9763 1.8061 -3.6957 H 0 0 0 0 0 0 + 7.4039 1.7243 -1.9816 H 0 0 0 0 0 0 + 6.3442 3.0490 -2.6079 H 0 0 0 0 0 0 + 2.2577 1.8748 4.1646 H 0 0 0 0 0 0 + 2.9326 3.0882 3.0707 H 0 0 0 0 0 0 + 3.9695 1.7642 3.7380 H 0 0 0 0 0 0 + 2.5705 -1.3577 2.0041 H 0 0 0 0 0 0 + 2.7035 -2.3636 0.5479 H 0 0 0 0 0 0 + 1.1324 -2.1033 1.3266 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 23 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +9-12o + +> <Family> +F.1 + +> <PC_uM> +3.900000 + +> <TG_uM> +0.210000 + +> <RL_uM> +0.470000 + +> <set> +1 + +$$$$ +9-12p + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.9796 -1.0134 0.1647 N 0 0 0 0 0 0 + -4.8995 -2.3260 0.3656 C 0 0 0 0 0 0 + -3.7873 -2.9675 0.7087 N 0 0 0 0 0 0 + -2.6800 -2.2479 0.8591 C 0 0 0 0 0 0 + -2.6261 -0.8591 0.6809 C 0 0 0 0 0 0 + -3.8533 -0.2986 0.3352 C 0 0 0 0 0 0 + -1.5723 -2.9175 1.1995 N 0 0 0 0 0 0 + -0.4247 -2.2057 1.3610 C 0 0 0 0 0 0 + -0.3605 -0.8330 1.2000 C 0 0 0 0 0 0 + -1.4701 -0.1378 0.8459 N 0 0 0 0 0 0 + 0.9503 -0.0956 1.3690 C 0 0 0 0 0 0 + 1.6954 -0.0689 0.1151 N 0 0 0 0 0 0 + 2.9658 0.4559 -0.0299 C 0 0 0 0 0 0 + 3.5641 0.4298 -1.2979 C 0 0 0 0 0 0 + 4.8595 0.9119 -1.5144 C 0 0 0 0 0 0 + 5.5802 1.4262 -0.4406 C 0 0 0 0 0 0 + 5.0153 1.4542 0.8379 C 0 0 0 0 0 0 + 3.7188 0.9652 1.0362 C 0 0 0 0 0 0 + -3.9635 1.0615 0.0723 N 0 0 0 0 0 0 + -6.0327 -3.0611 0.2072 N 0 0 0 0 0 0 + 5.2979 0.8214 -2.8076 O 0 0 0 0 0 0 + 6.6178 1.2943 -3.0737 C 0 0 0 0 0 0 + 5.8306 1.9794 1.8057 O 0 0 0 0 0 0 + 5.3057 2.0429 3.1309 C 0 0 0 0 0 0 + 0.4560 -2.7854 1.6248 H 0 0 0 0 0 0 + 1.5326 -0.5854 2.1588 H 0 0 0 0 0 0 + 0.7372 0.9286 1.6974 H 0 0 0 0 0 0 + 1.1601 -0.2692 -0.7294 H 0 0 0 0 0 0 + 3.0106 0.0228 -2.1437 H 0 0 0 0 0 0 + 6.5887 1.8115 -0.5642 H 0 0 0 0 0 0 + 3.2810 0.9828 2.0288 H 0 0 0 0 0 0 + -3.3228 1.6860 0.5541 H 0 0 0 0 0 0 + -4.8901 1.4171 -0.1349 H 0 0 0 0 0 0 + -6.0095 -4.0601 0.3506 H 0 0 0 0 0 0 + -6.8941 -2.6033 -0.0528 H 0 0 0 0 0 0 + 6.8144 1.1489 -4.1402 H 0 0 0 0 0 0 + 7.3622 0.7175 -2.5150 H 0 0 0 0 0 0 + 6.7018 2.3650 -2.8610 H 0 0 0 0 0 0 + 6.0733 2.4880 3.7712 H 0 0 0 0 0 0 + 5.0890 1.0412 3.5160 H 0 0 0 0 0 0 + 4.4211 2.6866 3.1731 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +9-12p + +> <Family> +F.1 + +> <PC_uM> +0.960000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.880000 + +> <set> +1 + +$$$$ +9-12q + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.6885 -0.9703 0.1249 N 0 0 0 0 0 0 + -5.6068 -2.2845 0.3142 C 0 0 0 0 0 0 + -4.4925 -2.9284 0.6460 N 0 0 0 0 0 0 + -3.3848 -2.2096 0.7972 C 0 0 0 0 0 0 + -3.3322 -0.8192 0.6310 C 0 0 0 0 0 0 + -4.5617 -0.2565 0.2965 C 0 0 0 0 0 0 + -2.2755 -2.8819 1.1259 N 0 0 0 0 0 0 + -1.1273 -2.1717 1.2895 C 0 0 0 0 0 0 + -1.0640 -0.7976 1.1405 C 0 0 0 0 0 0 + -2.1752 -0.0993 0.7971 N 0 0 0 0 0 0 + 0.2480 -0.0623 1.3103 C 0 0 0 0 0 0 + 1.0031 -0.0535 0.0618 N 0 0 0 0 0 0 + 2.2770 0.4626 -0.0835 C 0 0 0 0 0 0 + 2.8763 0.4193 -1.3498 C 0 0 0 0 0 0 + 4.1682 0.9064 -1.5493 C 0 0 0 0 0 0 + 4.9106 1.3929 -0.4722 C 0 0 0 0 0 0 + 4.3355 1.4599 0.8033 C 0 0 0 0 0 0 + 3.0275 0.9838 0.9849 C 0 0 0 0 0 0 + -4.6748 1.1057 0.0462 N 0 0 0 0 0 0 + -6.7406 -3.0185 0.1554 N 0 0 0 0 0 0 + 4.7180 0.8280 -2.8032 O 0 0 0 0 0 0 + 4.4347 2.0272 -3.5334 C 0 0 0 0 0 0 + 5.1248 1.9937 1.7904 O 0 0 0 0 0 0 + 4.5572 2.1053 3.0938 C 0 0 0 0 0 0 + 6.1824 1.8706 -0.6827 O 0 0 0 0 0 0 + 7.1319 0.8114 -0.5191 C 0 0 0 0 0 0 + -0.2458 -2.7537 1.5446 H 0 0 0 0 0 0 + 0.8220 -0.5449 2.1107 H 0 0 0 0 0 0 + 0.0362 0.9668 1.6241 H 0 0 0 0 0 0 + 0.4737 -0.2683 -0.7829 H 0 0 0 0 0 0 + 2.3316 0.0052 -2.1964 H 0 0 0 0 0 0 + 2.5749 1.0178 1.9707 H 0 0 0 0 0 0 + -4.0343 1.7269 0.5322 H 0 0 0 0 0 0 + -5.6033 1.4609 -0.1533 H 0 0 0 0 0 0 + -6.7163 -4.0187 0.2894 H 0 0 0 0 0 0 + -7.6028 -2.5590 -0.0987 H 0 0 0 0 0 0 + 4.8973 1.9336 -4.5204 H 0 0 0 0 0 0 + 4.8645 2.9047 -3.0381 H 0 0 0 0 0 0 + 3.3561 2.1573 -3.6741 H 0 0 0 0 0 0 + 5.3077 2.5641 3.7447 H 0 0 0 0 0 0 + 4.3187 1.1185 3.5037 H 0 0 0 0 0 0 + 3.6783 2.7582 3.0862 H 0 0 0 0 0 0 + 8.1285 1.2281 -0.6927 H 0 0 0 0 0 0 + 6.9659 0.0126 -1.2500 H 0 0 0 0 0 0 + 7.1049 0.4080 0.4990 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 +M END +> <Name> +9-12q + +> <Family> +F.1 + +> <PC_uM> +7.000000 + +> <TG_uM> +1.000000 + +> <RL_uM> +1.900000 + +> <set> +2 + +$$$$ +9-12r + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.4479 -1.5056 0.6509 N 0 0 0 0 0 0 + -4.6348 -2.8224 0.6294 C 0 0 0 0 0 0 + -3.6659 -3.7168 0.4628 N 0 0 0 0 0 0 + -2.4260 -3.2635 0.3103 C 0 0 0 0 0 0 + -2.0908 -1.9028 0.3106 C 0 0 0 0 0 0 + -3.1894 -1.0635 0.4796 C 0 0 0 0 0 0 + -1.4684 -4.1851 0.1503 N 0 0 0 0 0 0 + -0.1893 -3.7518 -0.0075 C 0 0 0 0 0 0 + 0.1563 -2.4123 -0.0100 C 0 0 0 0 0 0 + -0.8021 -1.4606 0.1493 N 0 0 0 0 0 0 + 1.6092 -2.0046 -0.1925 C 0 0 0 0 0 0 + 1.7506 -0.5538 -0.1579 N 0 0 0 0 0 0 + 2.9190 0.1723 -0.2966 C 0 0 0 0 0 0 + 2.7980 1.5757 -0.2338 C 0 0 0 0 0 0 + 3.8997 2.4358 -0.3662 C 0 0 0 0 0 0 + 5.1634 1.8735 -0.5496 C 0 0 0 0 0 0 + 5.3169 0.4863 -0.6163 C 0 0 0 0 0 0 + 4.2109 -0.3697 -0.4944 C 0 0 0 0 0 0 + -3.0261 0.3146 0.5537 N 0 0 0 0 0 0 + -5.9036 -3.2845 0.7905 N 0 0 0 0 0 0 + 3.7200 3.9285 -0.2697 C 0 0 0 0 0 0 + 3.7611 4.3839 1.0189 F 0 0 0 0 0 0 + 2.5273 4.3692 -0.7747 F 0 0 0 0 0 0 + 4.6770 4.6416 -0.9389 F 0 0 0 0 0 0 + 4.3155 -1.7378 -0.5537 O 0 0 0 0 0 0 + 5.6070 -2.3028 -0.7676 C 0 0 0 0 0 0 + 0.5588 -4.5299 -0.1337 H 0 0 0 0 0 0 + 1.9478 -2.3918 -1.1600 H 0 0 0 0 0 0 + 2.1905 -2.4576 0.6183 H 0 0 0 0 0 0 + 0.8685 -0.0593 -0.0147 H 0 0 0 0 0 0 + 1.8117 2.0162 -0.0775 H 0 0 0 0 0 0 + 6.0427 2.5108 -0.6432 H 0 0 0 0 0 0 + 6.3248 0.1065 -0.7635 H 0 0 0 0 0 0 + -2.2491 0.7221 0.0417 H 0 0 0 0 0 0 + -3.8680 0.8731 0.6391 H 0 0 0 0 0 0 + -6.0834 -4.2777 0.7796 H 0 0 0 0 0 0 + -6.6616 -2.6304 0.9202 H 0 0 0 0 0 0 + 5.4920 -3.3907 -0.7945 H 0 0 0 0 0 0 + 6.2843 -2.0607 0.0577 H 0 0 0 0 0 0 + 6.0201 -1.9884 -1.7315 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 25 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 21 24 1 0 0 0 + 25 26 1 0 0 0 + 26 38 1 0 0 0 + 26 39 1 0 0 0 + 26 40 1 0 0 0 +M END +> <Name> +9-12r + +> <Family> +F.1 + +> <PC_uM> +21.000000 + +> <TG_uM> +10.600000 + +> <RL_uM> +21.000000 + +> <set> +1 + +$$$$ +9-12s + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.9456 -1.6161 0.5870 N 0 0 0 0 0 0 + -5.0795 -2.9394 0.6065 C 0 0 0 0 0 0 + -4.0728 -3.7989 0.4876 N 0 0 0 0 0 0 + -2.8492 -3.3011 0.3419 C 0 0 0 0 0 0 + -2.5684 -1.9288 0.3027 C 0 0 0 0 0 0 + -3.7026 -1.1294 0.4238 C 0 0 0 0 0 0 + -1.8528 -4.1880 0.2291 N 0 0 0 0 0 0 + -0.5893 -3.7086 0.0786 C 0 0 0 0 0 0 + -0.2970 -2.3571 0.0382 C 0 0 0 0 0 0 + -1.2955 -1.4405 0.1494 N 0 0 0 0 0 0 + 1.1396 -1.8976 -0.1359 C 0 0 0 0 0 0 + 1.2308 -0.4411 -0.1197 N 0 0 0 0 0 0 + 2.3883 0.2905 -0.2595 C 0 0 0 0 0 0 + 2.3081 1.6895 -0.2203 C 0 0 0 0 0 0 + 3.4451 2.5007 -0.3608 C 0 0 0 0 0 0 + 4.6920 1.8866 -0.5267 C 0 0 0 0 0 0 + 4.8020 0.4957 -0.5687 C 0 0 0 0 0 0 + 3.6520 -0.2908 -0.4365 C 0 0 0 0 0 0 + -3.5957 0.2558 0.4542 N 0 0 0 0 0 0 + -6.3319 -3.4467 0.7602 N 0 0 0 0 0 0 + 3.3308 4.0000 -0.2915 C 0 0 0 0 0 0 + 3.4804 4.4834 0.9788 F 0 0 0 0 0 0 + 2.1253 4.4803 -0.7249 F 0 0 0 0 0 0 + 4.2676 4.6552 -1.0434 F 0 0 0 0 0 0 + 6.0783 0.0322 -0.7403 O 0 0 0 0 0 0 + 6.2500 -1.3830 -0.7967 C 0 0 0 0 0 0 + 0.1913 -4.4596 -0.0099 H 0 0 0 0 0 0 + 1.5121 -2.2825 -1.0922 H 0 0 0 0 0 0 + 1.7391 -2.3151 0.6812 H 0 0 0 0 0 0 + 0.3358 0.0357 0.0013 H 0 0 0 0 0 0 + 1.3364 2.1640 -0.0774 H 0 0 0 0 0 0 + 5.5887 2.4984 -0.6250 H 0 0 0 0 0 0 + 3.7302 -1.3728 -0.4677 H 0 0 0 0 0 0 + -2.8252 0.6772 -0.0564 H 0 0 0 0 0 0 + -4.4607 0.7822 0.5048 H 0 0 0 0 0 0 + -6.4717 -4.4462 0.7805 H 0 0 0 0 0 0 + -7.1177 -2.8198 0.8535 H 0 0 0 0 0 0 + 7.3164 -1.5830 -0.9390 H 0 0 0 0 0 0 + 5.7133 -1.8105 -1.6499 H 0 0 0 0 0 0 + 5.9442 -1.8538 0.1433 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 21 24 1 0 0 0 + 25 26 1 0 0 0 + 26 38 1 0 0 0 + 26 39 1 0 0 0 + 26 40 1 0 0 0 +M END +> <Name> +9-12s + +> <Family> +F.1 + +> <PC_uM> +0.680000 + +> <TG_uM> +0.890000 + +> <RL_uM> +1.900000 + +> <set> +1 + +$$$$ +9-12t + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -4.8382 -0.3251 2.8345 N 0 0 0 0 0 0 + -5.0861 -1.3300 1.9988 C 0 0 0 0 0 0 + -4.2366 -1.7660 1.0742 N 0 0 0 0 0 0 + -3.0603 -1.1546 0.9784 C 0 0 0 0 0 0 + -2.6710 -0.0872 1.7976 C 0 0 0 0 0 0 + -3.6377 0.2725 2.7333 C 0 0 0 0 0 0 + -2.2240 -1.6087 0.0372 N 0 0 0 0 0 0 + -1.0144 -1.0022 -0.0832 C 0 0 0 0 0 0 + -0.6210 0.0542 0.7187 C 0 0 0 0 0 0 + -1.4479 0.5244 1.6798 N 0 0 0 0 0 0 + 0.7352 0.6874 0.5723 C 0 0 0 0 0 0 + 1.7891 -0.0552 1.3972 C 0 0 0 0 0 0 + 3.1623 0.5777 1.2678 C 0 0 0 0 0 0 + 3.5440 1.5067 2.2531 C 0 0 0 0 0 0 + 4.7824 2.1360 2.1980 C 0 0 0 0 0 0 + 5.6580 1.8515 1.1546 C 0 0 0 0 0 0 + 5.3081 0.9379 0.1501 C 0 0 0 0 0 0 + 4.0477 0.2859 0.1909 C 0 0 0 0 0 0 + -3.4324 1.3483 3.5887 N 0 0 0 0 0 0 + -6.2916 -1.9517 2.0962 N 0 0 0 0 0 0 + 6.2067 0.6710 -0.8963 C 0 0 0 0 0 0 + 5.8828 -0.2295 -1.9091 C 0 0 0 0 0 0 + 4.6543 -0.8751 -1.8879 C 0 0 0 0 0 0 + 3.7498 -0.6212 -0.8530 C 0 0 0 0 0 0 + -0.3629 -1.4008 -0.8563 H 0 0 0 0 0 0 + 0.6735 1.7339 0.8980 H 0 0 0 0 0 0 + 1.0110 0.7182 -0.4889 H 0 0 0 0 0 0 + 1.8379 -1.1155 1.1211 H 0 0 0 0 0 0 + 1.4920 -0.0621 2.4552 H 0 0 0 0 0 0 + 2.8700 1.7455 3.0758 H 0 0 0 0 0 0 + 5.0663 2.8505 2.9687 H 0 0 0 0 0 0 + 6.6236 2.3563 1.1312 H 0 0 0 0 0 0 + -2.4747 1.5615 3.8531 H 0 0 0 0 0 0 + -4.1560 1.5373 4.2733 H 0 0 0 0 0 0 + -6.5150 -2.7173 1.4773 H 0 0 0 0 0 0 + -6.9587 -1.6442 2.7887 H 0 0 0 0 0 0 + 7.1760 1.1685 -0.9316 H 0 0 0 0 0 0 + 6.5903 -0.4245 -2.7128 H 0 0 0 0 0 0 + 4.3940 -1.5792 -2.6764 H 0 0 0 0 0 0 + 2.7996 -1.1509 -0.8809 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +9-12t + +> <Family> +F.1 + +> <PC_uM> +97.000000 + +> <TG_uM> +0.820000 + +> <RL_uM> +60.000000 + +> <set> +2 + +$$$$ +9-12u + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -4.8557 -0.6846 1.6430 N 0 0 0 0 0 0 + -5.0328 -1.6934 0.7944 C 0 0 0 0 0 0 + -4.1453 -2.0712 -0.1199 N 0 0 0 0 0 0 + -3.0028 -1.3958 -0.1887 C 0 0 0 0 0 0 + -2.6862 -0.3184 0.6493 C 0 0 0 0 0 0 + -3.6882 -0.0215 1.5702 C 0 0 0 0 0 0 + -2.1273 -1.7925 -1.1201 N 0 0 0 0 0 0 + -0.9503 -1.1200 -1.2121 C 0 0 0 0 0 0 + -0.6268 -0.0552 -0.3902 C 0 0 0 0 0 0 + -1.4951 0.3585 0.5605 N 0 0 0 0 0 0 + 0.6947 0.6540 -0.5075 C 0 0 0 0 0 0 + 1.8099 -0.1084 0.2111 C 0 0 0 0 0 0 + 3.1406 0.6074 0.1027 C 0 0 0 0 0 0 + 3.9959 0.2921 -0.9689 C 0 0 0 0 0 0 + 5.2295 0.9286 -1.1231 C 0 0 0 0 0 0 + 5.6089 1.8984 -0.1998 C 0 0 0 0 0 0 + 4.7635 2.2283 0.8683 C 0 0 0 0 0 0 + 3.5299 1.5914 1.0282 C 0 0 0 0 0 0 + -3.5591 1.0541 2.4404 N 0 0 0 0 0 0 + -6.2013 -2.3848 0.8697 N 0 0 0 0 0 0 + 2.6402 1.8550 2.0357 O 0 0 0 0 0 0 + 3.0367 2.7969 3.0308 C 0 0 0 0 0 0 + 5.9575 0.5175 -2.2050 O 0 0 0 0 0 0 + 7.2383 1.1217 -2.3832 C 0 0 0 0 0 0 + -0.2662 -1.4717 -1.9801 H 0 0 0 0 0 0 + 0.5950 1.6624 -0.0864 H 0 0 0 0 0 0 + 0.9406 0.7916 -1.5684 H 0 0 0 0 0 0 + 1.9112 -1.1187 -0.2077 H 0 0 0 0 0 0 + 1.5534 -0.2641 1.2670 H 0 0 0 0 0 0 + 3.6968 -0.4640 -1.6944 H 0 0 0 0 0 0 + 6.5562 2.4257 -0.2760 H 0 0 0 0 0 0 + 5.1063 2.9955 1.5578 H 0 0 0 0 0 0 + -2.6203 1.3148 2.7287 H 0 0 0 0 0 0 + -4.3064 1.1964 3.1105 H 0 0 0 0 0 0 + -6.3693 -3.1618 0.2475 H 0 0 0 0 0 0 + -6.8932 -2.1238 1.5571 H 0 0 0 0 0 0 + 2.2298 2.8603 3.7668 H 0 0 0 0 0 0 + 3.1718 3.7929 2.5974 H 0 0 0 0 0 0 + 3.9387 2.4627 3.5538 H 0 0 0 0 0 0 + 7.6918 0.6839 -3.2777 H 0 0 0 0 0 0 + 7.8959 0.9055 -1.5348 H 0 0 0 0 0 0 + 7.1447 2.1998 -2.5499 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +9-12u + +> <Family> +F.1 + +> <PC_uM> +11.100000 + +> <TG_uM> +5.400000 + +> <RL_uM> +23.200000 + +> <set> +2 + +$$$$ +10-2d + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.4726 -0.8473 1.6922 N 0 0 0 0 0 0 + -4.5133 -2.0632 1.1538 C 0 0 0 0 0 0 + -3.4446 -2.8168 0.9171 N 0 0 0 0 0 0 + -2.2544 -2.3182 1.2346 C 0 0 0 0 0 0 + -2.0701 -1.0536 1.8089 C 0 0 0 0 0 0 + -3.2615 -0.3652 2.0236 C 0 0 0 0 0 0 + -1.1930 -3.0909 0.9755 N 0 0 0 0 0 0 + 0.0384 -2.6040 1.2838 C 0 0 0 0 0 0 + 0.2330 -1.3611 1.8580 C 0 0 0 0 0 0 + -0.8284 -0.5622 2.1262 N 0 0 0 0 0 0 + 1.6193 -0.8480 2.1430 C 0 0 0 0 0 0 + 3.7555 1.0334 -0.1619 C 0 0 0 0 0 0 + 2.9264 1.0963 -1.2910 C 0 0 0 0 0 0 + 3.3598 1.7537 -2.4456 C 0 0 0 0 0 0 + 4.6195 2.3500 -2.4800 C 0 0 0 0 0 0 + 5.4504 2.2911 -1.3626 C 0 0 0 0 0 0 + 5.0213 1.6349 -0.2066 C 0 0 0 0 0 0 + -3.2519 0.9253 2.5399 N 0 0 0 0 0 0 + -5.7311 -2.5676 0.8193 N 0 0 0 0 0 0 + 2.1121 -0.2022 0.9591 O 0 0 0 0 0 0 + 3.3402 0.3529 1.0971 C 0 0 0 0 0 0 + 4.0258 0.3105 2.1090 O 0 0 0 0 0 0 + 0.8741 -3.2570 1.0458 H 0 0 0 0 0 0 + 2.2811 -1.6745 2.4275 H 0 0 0 0 0 0 + 1.5731 -0.1249 2.9662 H 0 0 0 0 0 0 + 1.9384 0.6414 -1.2913 H 0 0 0 0 0 0 + 2.7121 1.8000 -3.3200 H 0 0 0 0 0 0 + 4.9547 2.8615 -3.3808 H 0 0 0 0 0 0 + 6.4343 2.7569 -1.3902 H 0 0 0 0 0 0 + 5.6829 1.5984 0.6572 H 0 0 0 0 0 0 + -2.4904 1.1764 3.1640 H 0 0 0 0 0 0 + -4.1515 1.3623 2.7071 H 0 0 0 0 0 0 + -5.7994 -3.4836 0.4005 H 0 0 0 0 0 0 + -6.5616 -2.0152 0.9755 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 20 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 +M END +> <Name> +10-2d + +> <Family> +F.1 + +> <PC_uM> +9.800000 + +> <TG_uM> +5.800000 + +> <RL_uM> +7.000000 + +> <set> +2 + +$$$$ +9-12f + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.8672 -1.0307 -0.1010 N 0 0 0 0 0 0 + -4.8380 -2.3102 -0.4634 C 0 0 0 0 0 0 + -3.7265 -3.0073 -0.6732 N 0 0 0 0 0 0 + -2.5656 -2.3803 -0.5146 C 0 0 0 0 0 0 + -2.4532 -1.0364 -0.1354 C 0 0 0 0 0 0 + -3.6834 -0.4166 0.0718 C 0 0 0 0 0 0 + -1.4617 -3.1029 -0.7376 N 0 0 0 0 0 0 + -0.2591 -2.4877 -0.5857 C 0 0 0 0 0 0 + -0.1335 -1.1613 -0.2099 C 0 0 0 0 0 0 + -1.2404 -0.4138 0.0224 N 0 0 0 0 0 0 + 1.2209 -0.5146 -0.0752 C 0 0 0 0 0 0 + 1.8395 0.0800 -1.6955 S 0 0 0 0 0 0 + 3.5138 0.5204 -1.2545 C 0 0 0 0 0 0 + 4.5654 -0.0103 -2.0078 C 0 0 0 0 0 0 + 5.8854 0.3208 -1.7034 C 0 0 0 0 0 0 + 6.1569 1.1904 -0.6481 C 0 0 0 0 0 0 + 5.1165 1.7411 0.1044 C 0 0 0 0 0 0 + 3.7949 1.4084 -0.2055 C 0 0 0 0 0 0 + -3.7532 0.9298 0.4098 N 0 0 0 0 0 0 + -6.0273 -2.9462 -0.6346 N 0 0 0 0 0 0 + 5.5194 2.5861 1.1025 O 0 0 0 0 0 0 + 4.4946 3.1702 1.9051 C 0 0 0 0 0 0 + 0.6119 -3.1078 -0.7807 H 0 0 0 0 0 0 + 1.9305 -1.2288 0.3569 H 0 0 0 0 0 0 + 1.1404 0.3337 0.6123 H 0 0 0 0 0 0 + 4.3699 -0.6894 -2.8360 H 0 0 0 0 0 0 + 6.7013 -0.0978 -2.2891 H 0 0 0 0 0 0 + 7.1908 1.4423 -0.4169 H 0 0 0 0 0 0 + 2.9690 1.8416 0.3505 H 0 0 0 0 0 0 + -2.9781 1.3212 0.9377 H 0 0 0 0 0 0 + -4.6746 1.3137 0.5873 H 0 0 0 0 0 0 + -6.0444 -3.9168 -0.9122 H 0 0 0 0 0 0 + -6.8893 -2.4404 -0.4915 H 0 0 0 0 0 0 + 4.9786 3.8053 2.6534 H 0 0 0 0 0 0 + 3.9251 2.4015 2.4378 H 0 0 0 0 0 0 + 3.8380 3.8061 1.3016 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 21 22 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +9-12f + +> <Family> +F.1 + +> <PC_uM> +9.900000 + +> <TG_uM> +1.600000 + +> <RL_uM> +7.700000 + +> <set> +1 + +$$$$ +10-9a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.0633 -2.0868 1.4501 N 0 0 0 0 0 0 + -3.9804 -3.3752 1.1291 C 0 0 0 0 0 0 + -2.8880 -3.9620 0.6508 N 0 0 0 0 0 0 + -1.8058 -3.2092 0.4819 C 0 0 0 0 0 0 + -1.7557 -1.8423 0.7838 C 0 0 0 0 0 0 + -2.9550 -1.3432 1.2865 C 0 0 0 0 0 0 + -0.7194 -3.8210 -0.0052 N 0 0 0 0 0 0 + 0.4028 -3.0753 -0.1867 C 0 0 0 0 0 0 + 0.4638 -1.7246 0.1047 C 0 0 0 0 0 0 + -0.6229 -1.0877 0.6035 N 0 0 0 0 0 0 + 1.7402 -0.9466 -0.0929 C 0 0 0 0 0 0 + 3.9428 1.4843 -0.0003 C 0 0 0 0 0 0 + 4.0570 2.2016 1.1995 C 0 0 0 0 0 0 + 3.6214 3.5259 1.2783 C 0 0 0 0 0 0 + 3.0782 4.1512 0.1579 C 0 0 0 0 0 0 + 2.9766 3.4556 -1.0448 C 0 0 0 0 0 0 + 3.4120 2.1316 -1.1263 C 0 0 0 0 0 0 + -3.0913 0.0069 1.5855 N 0 0 0 0 0 0 + -5.0895 -4.1432 1.3004 N 0 0 0 0 0 0 + 2.6552 -1.3069 0.9618 O 0 0 0 0 0 0 + 3.9360 -0.8661 0.9885 C 0 0 0 0 0 0 + 4.6759 -1.2292 1.9075 O 0 0 0 0 0 0 + 4.4265 0.0572 -0.1062 C 0 0 0 0 0 0 + 1.2644 -3.6102 -0.5775 H 0 0 0 0 0 0 + 1.5158 0.1218 -0.0289 H 0 0 0 0 0 0 + 2.1612 -1.1857 -1.0746 H 0 0 0 0 0 0 + 4.4903 1.7392 2.0861 H 0 0 0 0 0 0 + 3.7100 4.0722 2.2160 H 0 0 0 0 0 0 + 2.7399 5.1839 0.2206 H 0 0 0 0 0 0 + 2.5598 3.9456 -1.9230 H 0 0 0 0 0 0 + 3.3302 1.6088 -2.0790 H 0 0 0 0 0 0 + -2.2583 0.5098 1.8780 H 0 0 0 0 0 0 + -3.9755 0.3034 1.9834 H 0 0 0 0 0 0 + -5.0635 -5.1251 1.0676 H 0 0 0 0 0 0 + -5.9352 -3.7272 1.6623 H 0 0 0 0 0 0 + 5.5237 0.0717 -0.0589 H 0 0 0 0 0 0 + 4.1959 -0.3861 -1.0805 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 20 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +10-9a + +> <Family> +F.1 + +> <PC_uM> +11.200000 + +> <TG_uM> +1.900000 + +> <RL_uM> +2.300000 + +> <set> +1 + +$$$$ +10-10a + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.7725 -1.5758 -1.0988 N 0 0 0 0 0 0 + -3.8017 -2.8063 -0.5942 C 0 0 0 0 0 0 + -2.7224 -3.5328 -0.3225 N 0 0 0 0 0 0 + -1.5351 -2.9910 -0.5717 C 0 0 0 0 0 0 + -1.3629 -1.7082 -1.1065 C 0 0 0 0 0 0 + -2.5628 -1.0493 -1.3591 C 0 0 0 0 0 0 + -0.4626 -3.7380 -0.2880 N 0 0 0 0 0 0 + 0.7656 -3.2014 -0.5348 C 0 0 0 0 0 0 + 0.9480 -1.9313 -1.0563 C 0 0 0 0 0 0 + -0.1259 -1.1710 -1.3599 N 0 0 0 0 0 0 + 2.2405 -1.3133 -1.3597 C 0 0 0 0 0 0 + 3.9954 1.0610 -0.2089 C 0 0 0 0 0 0 + 4.1085 0.7321 1.1414 C 0 0 0 0 0 0 + 3.3990 1.4797 2.0807 C 0 0 0 0 0 0 + 2.6014 2.5497 1.6665 C 0 0 0 0 0 0 + 2.5177 2.8834 0.3128 C 0 0 0 0 0 0 + 3.2253 2.1425 -0.6324 C 0 0 0 0 0 0 + -2.5690 0.2536 -1.8416 N 0 0 0 0 0 0 + -5.0185 -3.3573 -0.3385 N 0 0 0 0 0 0 + 3.4364 -1.7158 -0.9018 C 0 0 0 0 0 0 + 4.6838 -1.0342 -1.2975 C 0 0 0 0 0 0 + 4.7188 0.3534 -1.1938 O 0 0 0 0 0 0 + 5.6444 -1.6737 -1.7230 O 0 0 0 0 0 0 + 1.6016 -3.8520 -0.2980 H 0 0 0 0 0 0 + 2.1717 -0.4445 -2.0119 H 0 0 0 0 0 0 + 4.7415 -0.0872 1.4720 H 0 0 0 0 0 0 + 3.4702 1.2336 3.1388 H 0 0 0 0 0 0 + 2.0487 3.1309 2.4033 H 0 0 0 0 0 0 + 1.9012 3.7231 -0.0035 H 0 0 0 0 0 0 + 3.1670 2.4033 -1.6861 H 0 0 0 0 0 0 + -1.7867 0.5437 -2.4217 H 0 0 0 0 0 0 + -3.4727 0.6679 -2.0403 H 0 0 0 0 0 0 + -5.0793 -4.2886 0.0461 H 0 0 0 0 0 0 + -5.8575 -2.8296 -0.5310 H 0 0 0 0 0 0 + 3.5789 -2.5957 -0.2869 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 20 2 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 23 2 0 0 0 +M END +> <Name> +10-10a + +> <Family> +F.1 + +> <PC_uM> +2.100000 + +> <TG_uM> +0.189000 + +> <RL_uM> +1.290000 + +> <set> +2 + +$$$$ +1-79658 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.1716 -0.0399 0.9130 N 0 0 0 0 0 0 + -2.0908 -1.3672 0.9524 C 0 0 0 0 0 0 + -0.9843 -2.0609 0.7056 N 0 0 0 0 0 0 + 0.1151 -1.3810 0.3961 C 0 0 0 0 0 0 + 0.1686 0.0172 0.3222 C 0 0 0 0 0 0 + -1.0464 0.6327 0.6131 C 0 0 0 0 0 0 + 1.2146 -2.1022 0.1467 N 0 0 0 0 0 0 + 2.3529 -1.4325 -0.1726 C 0 0 0 0 0 0 + 2.4159 -0.0533 -0.2474 C 0 0 0 0 0 0 + 1.3183 0.6954 0.0018 N 0 0 0 0 0 0 + 3.6919 0.6423 -0.6015 C 0 0 0 0 0 0 + -1.1797 2.0138 0.5354 N 0 0 0 0 0 0 + -3.2181 -2.0609 1.2647 N 0 0 0 0 0 0 + 3.2253 -2.0499 -0.3689 H 0 0 0 0 0 0 + 3.5502 1.7277 -0.6197 H 0 0 0 0 0 0 + 4.0336 0.3266 -1.5920 H 0 0 0 0 0 0 + 4.4663 0.4118 0.1367 H 0 0 0 0 0 0 + -0.3552 2.5761 0.7277 H 0 0 0 0 0 0 + -2.0780 2.4046 0.7970 H 0 0 0 0 0 0 + -3.1947 -3.0694 1.3030 H 0 0 0 0 0 0 + -4.0751 -1.5629 1.4565 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 15 1 0 0 0 + 11 16 1 0 0 0 + 11 17 1 0 0 0 + 12 18 1 0 0 0 + 12 19 1 0 0 0 + 13 20 1 0 0 0 + 13 21 1 0 0 0 +M END +> <Name> +1-79658 + +> <Family> +F.2 + +> <PC_uM> +>20 + +> <TG_uM> +>20 + +> <RL_uM> +>20 + +> <set> +2 + +$$$$ +1-174121 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 61 64 0 0 0 0 0 0 0 0999 V2000 + -6.4492 -3.6231 3.4628 N 0 0 0 0 0 0 + -6.4089 -4.9490 3.3578 C 0 0 0 0 0 0 + -5.3532 -5.6382 2.9357 N 0 0 0 0 0 0 + -4.2640 -4.9550 2.5971 C 0 0 0 0 0 0 + -4.1714 -3.5594 2.6647 C 0 0 0 0 0 0 + -5.3339 -2.9500 3.1300 C 0 0 0 0 0 0 + -3.2128 -5.6696 2.1768 N 0 0 0 0 0 0 + -2.0850 -4.9949 1.8259 C 0 0 0 0 0 0 + -1.9818 -3.6155 1.8742 C 0 0 0 0 0 0 + -3.0337 -2.8780 2.3152 N 0 0 0 0 0 0 + -0.6630 -2.9440 1.5218 C 0 0 0 0 0 0 + -0.8344 -1.6023 0.9272 N 0 0 0 0 0 0 + 0.2220 -0.6982 1.1411 C 0 0 0 0 0 0 + 1.4987 -0.9789 0.6302 C 0 0 0 0 0 0 + 2.5542 -0.0946 0.8245 C 0 0 0 0 0 0 + 2.3468 1.0920 1.5367 C 0 0 0 0 0 0 + 1.0737 1.4229 2.0660 C 0 0 0 0 0 0 + 0.0014 0.5120 1.8613 C 0 0 0 0 0 0 + -5.4272 -1.5658 3.2096 N 0 0 0 0 0 0 + -7.5233 -5.6452 3.7087 N 0 0 0 0 0 0 + 3.5247 1.9750 1.7329 C 0 0 0 0 0 0 + 3.9355 2.2346 2.8593 O 0 0 0 0 0 0 + 4.0862 2.4562 0.5744 N 0 0 0 0 0 0 + 5.1801 3.4351 0.5749 C 0 0 0 0 0 0 + 4.6394 4.8818 0.5906 C 0 0 0 0 0 0 + 5.3207 5.8982 0.6652 O 0 0 0 0 0 0 + 3.2938 4.9746 0.4842 O 0 0 0 0 0 0 + 6.0796 3.1947 -0.6442 C 0 0 0 0 0 0 + 7.4582 3.8367 -0.5025 C 0 0 0 0 0 0 + 8.3598 3.4476 -1.6422 C 0 0 0 0 0 0 + 9.3389 2.7190 -1.5626 O 0 0 0 0 0 0 + 7.9859 4.0071 -2.8108 O 0 0 0 0 0 0 + -1.4322 -1.5228 -0.4059 C 0 0 0 0 0 0 + 0.8117 2.6223 2.7740 C 0 0 0 0 0 0 + -0.4548 2.9178 3.2786 C 0 0 0 0 0 0 + -1.4965 2.0244 3.0878 C 0 0 0 0 0 0 + -1.2692 0.8391 2.3890 C 0 0 0 0 0 0 + -1.2523 -5.6148 1.5039 H 0 0 0 0 0 0 + -0.0947 -3.5760 0.8279 H 0 0 0 0 0 0 + -0.0930 -2.8758 2.4580 H 0 0 0 0 0 0 + 1.6792 -1.8943 0.0688 H 0 0 0 0 0 0 + 3.5380 -0.3398 0.4290 H 0 0 0 0 0 0 + -4.5692 -1.0454 3.3672 H 0 0 0 0 0 0 + -6.2841 -1.1826 3.5906 H 0 0 0 0 0 0 + -7.5310 -6.6521 3.6409 H 0 0 0 0 0 0 + -8.3414 -5.1498 4.0317 H 0 0 0 0 0 0 + 3.6163 2.2763 -0.3084 H 0 0 0 0 0 0 + 5.7426 3.2988 1.5057 H 0 0 0 0 0 0 + 3.0886 5.9393 0.4967 H 0 0 0 0 0 0 + 5.5873 3.5652 -1.5526 H 0 0 0 0 0 0 + 6.2134 2.1146 -0.7927 H 0 0 0 0 0 0 + 7.9373 3.5101 0.4277 H 0 0 0 0 0 0 + 7.4054 4.9294 -0.4684 H 0 0 0 0 0 0 + 8.6417 3.7017 -3.4833 H 0 0 0 0 0 0 + -1.6724 -0.4861 -0.6677 H 0 0 0 0 0 0 + -2.3674 -2.0902 -0.4486 H 0 0 0 0 0 0 + -0.7545 -1.9282 -1.1655 H 0 0 0 0 0 0 + 1.6019 3.3533 2.9415 H 0 0 0 0 0 0 + -0.6226 3.8473 3.8191 H 0 0 0 0 0 0 + -2.4879 2.2454 3.4779 H 0 0 0 0 0 0 + -2.1073 0.1548 2.2525 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 38 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 39 1 0 0 0 + 11 40 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 41 1 0 0 0 + 15 16 2 0 0 0 + 15 42 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 37 1 0 0 0 + 19 43 1 0 0 0 + 19 44 1 0 0 0 + 20 45 1 0 0 0 + 20 46 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 47 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 48 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 49 1 0 0 0 + 28 29 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 29 30 1 0 0 0 + 29 52 1 0 0 0 + 29 53 1 0 0 0 + 30 31 2 0 0 0 + 30 32 1 0 0 0 + 32 54 1 0 0 0 + 33 55 1 0 0 0 + 33 56 1 0 0 0 + 33 57 1 0 0 0 + 34 35 2 0 0 0 + 34 58 1 0 0 0 + 35 36 1 0 0 0 + 35 59 1 0 0 0 + 36 37 2 0 0 0 + 36 60 1 0 0 0 + 37 61 1 0 0 0 +M END +> <Name> +1-174121 + +> <Family> +F.2 + +> <PC_uM> +0.000190 + +> <TG_uM> +0.002280 + +> <RL_uM> +0.002500 + +> <set> +0 + +$$$$ +1-232965 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -4.7230 -0.2906 0.1760 N 0 0 0 0 0 0 + -4.8039 -1.5982 0.4064 C 0 0 0 0 0 0 + -3.7650 -2.3781 0.6874 N 0 0 0 0 0 0 + -2.5635 -1.8124 0.7367 C 0 0 0 0 0 0 + -2.3383 -0.4473 0.5168 C 0 0 0 0 0 0 + -3.5016 0.2676 0.2455 C 0 0 0 0 0 0 + -1.5326 -2.6189 1.0149 N 0 0 0 0 0 0 + -0.2917 -2.0657 1.0730 C 0 0 0 0 0 0 + -0.0556 -0.7181 0.8618 C 0 0 0 0 0 0 + -1.0872 0.1139 0.5778 N 0 0 0 0 0 0 + -3.4469 1.6254 -0.0468 N 0 0 0 0 0 0 + -6.0336 -2.1768 0.3472 N 0 0 0 0 0 0 + 1.3370 -0.1465 0.9414 C 0 0 0 0 0 0 + 2.3138 -0.5266 -0.5626 S 0 0 0 0 0 0 + 3.7112 0.5632 -0.3416 C 0 0 0 0 0 0 + 4.1732 1.2868 -1.4478 C 0 0 0 0 0 0 + 5.2653 2.1495 -1.3270 C 0 0 0 0 0 0 + 5.9108 2.2894 -0.1004 C 0 0 0 0 0 0 + 5.4704 1.5597 1.0019 C 0 0 0 0 0 0 + 4.3784 0.6950 0.8807 C 0 0 0 0 0 0 + 0.5182 -2.7537 1.2990 H 0 0 0 0 0 0 + -2.7003 2.1659 0.3814 H 0 0 0 0 0 0 + -4.3310 2.0984 -0.1983 H 0 0 0 0 0 0 + -6.1314 -3.1670 0.5170 H 0 0 0 0 0 0 + -6.8418 -1.6119 0.1310 H 0 0 0 0 0 0 + 1.8398 -0.5458 1.8282 H 0 0 0 0 0 0 + 1.2684 0.9413 1.0552 H 0 0 0 0 0 0 + 3.6848 1.1911 -2.4166 H 0 0 0 0 0 0 + 5.6119 2.7126 -2.1920 H 0 0 0 0 0 0 + 6.7611 2.9626 -0.0044 H 0 0 0 0 0 0 + 5.9790 1.6608 1.9592 H 0 0 0 0 0 0 + 4.0720 0.1246 1.7551 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 15 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 18 30 1 0 0 0 + 19 20 2 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 +M END +> <Name> +1-232965 + +> <Family> +F.2 + +> <PC_uM> +9.500000 + +> <TG_uM> +0.770000 + +> <RL_uM> +246.000000 + +> <set> +0 + +$$$$ +1-235776 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.7949 -0.0197 0.2348 N 0 0 0 0 0 0 + -4.8270 -1.3461 0.3299 C 0 0 0 0 0 0 + -3.7687 -2.1071 0.5896 N 0 0 0 0 0 0 + -2.5995 -1.5000 0.7653 C 0 0 0 0 0 0 + -2.4274 -0.1110 0.6969 C 0 0 0 0 0 0 + -3.6069 0.5793 0.4296 C 0 0 0 0 0 0 + -1.5479 -2.2883 1.0193 N 0 0 0 0 0 0 + -0.3392 -1.6929 1.2047 C 0 0 0 0 0 0 + -0.1584 -0.3222 1.1535 C 0 0 0 0 0 0 + -1.2097 0.4926 0.8870 N 0 0 0 0 0 0 + -3.6022 1.9601 0.2757 N 0 0 0 0 0 0 + -6.0243 -1.9643 0.1477 N 0 0 0 0 0 0 + 1.2152 0.2842 1.3442 C 0 0 0 0 0 0 + 1.9162 0.3863 0.0694 N 0 0 0 0 0 0 + 3.2225 0.8117 -0.0658 C 0 0 0 0 0 0 + 3.7803 0.8880 -1.3500 C 0 0 0 0 0 0 + 5.1093 1.2767 -1.5487 C 0 0 0 0 0 0 + 5.9117 1.5900 -0.4571 C 0 0 0 0 0 0 + 5.3832 1.5108 0.8275 C 0 0 0 0 0 0 + 4.0523 1.1194 1.0185 C 0 0 0 0 0 0 + 0.4926 -2.3656 1.3955 H 0 0 0 0 0 0 + -2.8989 2.4871 0.7857 H 0 0 0 0 0 0 + -4.4974 2.4100 0.1210 H 0 0 0 0 0 0 + -6.0877 -2.9696 0.2115 H 0 0 0 0 0 0 + -6.8469 -1.4129 -0.0487 H 0 0 0 0 0 0 + 1.7798 -0.3335 2.0529 H 0 0 0 0 0 0 + 1.1004 1.2806 1.7874 H 0 0 0 0 0 0 + 1.3376 0.3365 -0.7685 H 0 0 0 0 0 0 + 3.1760 0.6408 -2.2220 H 0 0 0 0 0 0 + 5.5143 1.3296 -2.5576 H 0 0 0 0 0 0 + 6.9466 1.8916 -0.6059 H 0 0 0 0 0 0 + 6.0057 1.7507 1.6880 H 0 0 0 0 0 0 + 3.6831 1.0674 2.0405 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 19 1 0 0 0 + 18 31 1 0 0 0 + 19 20 2 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +1-235776 + +> <Family> +F.2 + +> <PC_uM> +>1.9 + +> <TG_uM> +2.700000 + +> <RL_uM> +>1.9 + +> <set> +0 + +$$$$ +1-233912 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -4.8867 0.0327 0.5074 N 0 0 0 0 0 0 + -4.8872 -1.2920 0.3855 C 0 0 0 0 0 0 + -3.7970 -2.0512 0.4253 N 0 0 0 0 0 0 + -2.6272 -1.4439 0.5959 C 0 0 0 0 0 0 + -2.4854 -0.0576 0.7403 C 0 0 0 0 0 0 + -3.6962 0.6291 0.6949 C 0 0 0 0 0 0 + -1.5436 -2.2288 0.6267 N 0 0 0 0 0 0 + -0.3331 -1.6339 0.7983 C 0 0 0 0 0 0 + -0.1801 -0.2668 0.9455 C 0 0 0 0 0 0 + -1.2649 0.5452 0.9180 N 0 0 0 0 0 0 + -3.7289 2.0163 0.7717 N 0 0 0 0 0 0 + -6.0849 -1.9107 0.2061 N 0 0 0 0 0 0 + 1.1888 0.3408 1.1271 C 0 0 0 0 0 0 + 1.9253 0.1775 -0.0911 O 0 0 0 0 0 0 + 3.2114 0.6423 -0.1037 C 0 0 0 0 0 0 + 3.8985 0.4278 -1.3026 C 0 0 0 0 0 0 + 5.2205 0.8518 -1.4509 C 0 0 0 0 0 0 + 5.8647 1.4957 -0.3978 C 0 0 0 0 0 0 + 5.1857 1.7145 0.7995 C 0 0 0 0 0 0 + 3.8612 1.2896 0.9482 C 0 0 0 0 0 0 + 0.5232 -2.3030 0.8120 H 0 0 0 0 0 0 + -2.9941 2.4745 1.3036 H 0 0 0 0 0 0 + -4.6429 2.4552 0.7721 H 0 0 0 0 0 0 + -6.1240 -2.9148 0.1097 H 0 0 0 0 0 0 + -6.9313 -1.3615 0.1699 H 0 0 0 0 0 0 + 1.6924 -0.1674 1.9586 H 0 0 0 0 0 0 + 1.0775 1.4073 1.3571 H 0 0 0 0 0 0 + 3.4037 -0.0749 -2.1321 H 0 0 0 0 0 0 + 5.7458 0.6786 -2.3884 H 0 0 0 0 0 0 + 6.8954 1.8278 -0.5092 H 0 0 0 0 0 0 + 5.6882 2.2189 1.6234 H 0 0 0 0 0 0 + 3.3725 1.4841 1.8991 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 15 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 18 30 1 0 0 0 + 19 20 2 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 +M END +> <Name> +1-233912 + +> <Family> +F.2 + +> <PC_uM> +136.000000 + +> <TG_uM> +2.700000 + +> <RL_uM> +13.000000 + +> <set> +2 + +$$$$ +1-235777 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.3435 -2.2329 0.6885 N 0 0 0 0 0 0 + -4.4634 -3.5561 0.6257 C 0 0 0 0 0 0 + -3.4552 -4.3927 0.4017 N 0 0 0 0 0 0 + -2.2449 -3.8705 0.2320 C 0 0 0 0 0 0 + -1.9797 -2.4951 0.2716 C 0 0 0 0 0 0 + -3.1146 -1.7203 0.4994 C 0 0 0 0 0 0 + -1.2466 -4.7352 0.0134 N 0 0 0 0 0 0 + 0.0036 -4.2308 -0.1632 C 0 0 0 0 0 0 + 0.2805 -2.8760 -0.1266 C 0 0 0 0 0 0 + -0.7204 -1.9814 0.0920 N 0 0 0 0 0 0 + 1.7034 -2.3871 -0.3334 C 0 0 0 0 0 0 + 1.7765 -0.9323 -0.2345 N 0 0 0 0 0 0 + 2.9247 -0.1699 -0.3763 C 0 0 0 0 0 0 + 4.1630 -0.7828 -0.6356 C 0 0 0 0 0 0 + 5.3325 -0.0396 -0.7838 C 0 0 0 0 0 0 + 5.2922 1.3442 -0.6761 C 0 0 0 0 0 0 + 4.0851 2.0035 -0.4192 C 0 0 0 0 0 0 + 2.8835 1.2576 -0.2651 C 0 0 0 0 0 0 + -3.0201 -0.3389 0.6173 N 0 0 0 0 0 0 + -5.7017 -4.0888 0.8048 N 0 0 0 0 0 0 + 4.0725 3.4050 -0.3156 C 0 0 0 0 0 0 + 2.8908 4.0965 -0.0608 C 0 0 0 0 0 0 + 1.7054 3.3934 0.0940 C 0 0 0 0 0 0 + 1.7023 1.9984 -0.0065 C 0 0 0 0 0 0 + 0.7865 -4.9641 -0.3377 H 0 0 0 0 0 0 + 2.0375 -2.7103 -1.3260 H 0 0 0 0 0 0 + 2.3400 -2.8442 0.4329 H 0 0 0 0 0 0 + 0.8789 -0.4924 -0.0427 H 0 0 0 0 0 0 + 4.2450 -1.8639 -0.7287 H 0 0 0 0 0 0 + 6.2761 -0.5440 -0.9838 H 0 0 0 0 0 0 + 6.2184 1.9059 -0.7956 H 0 0 0 0 0 0 + -2.2802 0.1255 0.0988 H 0 0 0 0 0 0 + -3.8868 0.1713 0.7446 H 0 0 0 0 0 0 + -5.8307 -5.0891 0.7646 H 0 0 0 0 0 0 + -6.4881 -3.4797 0.9779 H 0 0 0 0 0 0 + 4.9937 3.9757 -0.4340 H 0 0 0 0 0 0 + 2.8986 5.1820 0.0163 H 0 0 0 0 0 0 + 0.7766 3.9252 0.2936 H 0 0 0 0 0 0 + 0.7458 1.4969 0.1234 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +1-235777 + +> <Family> +F.2 + +> <PC_uM> +0.130000 + +> <TG_uM> +0.076000 + +> <RL_uM> +1.260000 + +> <set> +0 + +$$$$ +6-40 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 68 71 0 0 0 0 0 0 0 0999 V2000 + -3.2606 1.6721 3.2503 N 0 0 0 0 0 0 + -3.1443 0.4259 2.7996 C 0 0 0 0 0 0 + -1.9874 -0.1736 2.5392 N 0 0 0 0 0 0 + -0.8707 0.5194 2.7451 C 0 0 0 0 0 0 + -0.8532 1.8327 3.2126 C 0 0 0 0 0 0 + -2.1217 2.3611 3.4383 C 0 0 0 0 0 0 + 0.2835 -0.0996 2.4818 N 0 0 0 0 0 0 + 1.4654 0.5650 2.6640 C 0 0 0 0 0 0 + 1.4779 1.8854 3.1184 C 0 0 0 0 0 0 + 0.3110 2.5219 3.4090 N 0 0 0 0 0 0 + 2.9549 3.7444 2.2335 C 0 0 0 0 0 0 + -2.2765 3.6445 3.9496 N 0 0 0 0 0 0 + -4.2870 -0.2809 2.5918 N 0 0 0 0 0 0 + 2.6140 -1.6436 1.9867 C 0 0 0 0 0 0 + 3.7756 3.4845 1.1286 C 0 0 0 0 0 0 + 3.9623 4.4548 0.1393 C 0 0 0 0 0 0 + 3.3357 5.7030 0.2382 C 0 0 0 0 0 0 + 2.5067 5.9602 1.3362 C 0 0 0 0 0 0 + 2.3176 4.9905 2.3227 C 0 0 0 0 0 0 + 2.6198 -2.6292 2.9840 C 0 0 0 0 0 0 + 2.4963 -3.9804 2.6492 C 0 0 0 0 0 0 + 2.3651 -4.3718 1.3112 C 0 0 0 0 0 0 + 2.3456 -3.3876 0.3150 C 0 0 0 0 0 0 + 2.4691 -2.0361 0.6491 C 0 0 0 0 0 0 + 3.5326 6.7517 -0.8295 C 0 0 0 0 0 0 + 2.3651 6.7856 -1.8184 C 0 0 0 0 0 0 + 2.5694 7.8666 -2.8794 C 0 0 0 0 0 0 + 1.4028 7.9190 -3.8526 C 0 0 0 0 0 0 + 2.2178 -5.8304 0.9513 C 0 0 0 0 0 0 + 0.7500 -6.2612 0.9090 C 0 0 0 0 0 0 + 0.6166 -7.7380 0.5373 C 0 0 0 0 0 0 + -0.8385 -8.1774 0.5126 C 0 0 0 0 0 0 + 2.7390 2.6991 3.3087 C 0 0 0 0 0 0 + 2.7524 -0.1779 2.3515 C 0 0 0 0 0 0 + -1.5588 4.3269 3.7218 H 0 0 0 0 0 0 + -3.2251 3.9868 4.0522 H 0 0 0 0 0 0 + -4.2377 -1.2274 2.2449 H 0 0 0 0 0 0 + -5.1812 0.1496 2.7766 H 0 0 0 0 0 0 + 4.2852 2.5274 1.0289 H 0 0 0 0 0 0 + 4.6061 4.2277 -0.7100 H 0 0 0 0 0 0 + 1.9995 6.9197 1.4308 H 0 0 0 0 0 0 + 1.6641 5.2125 3.1663 H 0 0 0 0 0 0 + 2.7189 -2.3506 4.0326 H 0 0 0 0 0 0 + 2.5013 -4.7264 3.4431 H 0 0 0 0 0 0 + 2.2316 -3.6669 -0.7319 H 0 0 0 0 0 0 + 2.4484 -1.2896 -0.1442 H 0 0 0 0 0 0 + 4.4715 6.5615 -1.3649 H 0 0 0 0 0 0 + 3.6524 7.7308 -0.3480 H 0 0 0 0 0 0 + 1.4257 6.9723 -1.2831 H 0 0 0 0 0 0 + 2.2619 5.8072 -2.3039 H 0 0 0 0 0 0 + 3.4942 7.6735 -3.4349 H 0 0 0 0 0 0 + 2.6780 8.8455 -2.3976 H 0 0 0 0 0 0 + 1.5655 8.7050 -4.5968 H 0 0 0 0 0 0 + 0.4654 8.1350 -3.3300 H 0 0 0 0 0 0 + 1.2899 6.9677 -4.3822 H 0 0 0 0 0 0 + 2.7692 -6.4415 1.6776 H 0 0 0 0 0 0 + 2.6952 -6.0138 -0.0198 H 0 0 0 0 0 0 + 0.2021 -5.6491 0.1811 H 0 0 0 0 0 0 + 0.2819 -6.0840 1.8856 H 0 0 0 0 0 0 + 1.1656 -8.3556 1.2577 H 0 0 0 0 0 0 + 1.0627 -7.9148 -0.4482 H 0 0 0 0 0 0 + -0.9109 -9.2342 0.2374 H 0 0 0 0 0 0 + -1.4118 -7.5966 -0.2168 H 0 0 0 0 0 0 + -1.3031 -8.0497 1.4954 H 0 0 0 0 0 0 + 3.6287 2.0662 3.3872 H 0 0 0 0 0 0 + 2.6770 3.2029 4.2830 H 0 0 0 0 0 0 + 3.4173 -0.1198 3.2227 H 0 0 0 0 0 0 + 3.2649 0.3364 1.5295 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 33 1 0 0 0 + 11 15 2 0 0 0 + 11 19 1 0 0 0 + 11 33 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 20 2 0 0 0 + 14 24 1 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 39 1 0 0 0 + 16 17 2 0 0 0 + 16 40 1 0 0 0 + 17 18 1 0 0 0 + 17 25 1 0 0 0 + 18 19 2 0 0 0 + 18 41 1 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 22 29 1 0 0 0 + 23 24 2 0 0 0 + 23 45 1 0 0 0 + 24 46 1 0 0 0 + 25 26 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 26 27 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 27 28 1 0 0 0 + 27 51 1 0 0 0 + 27 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 + 28 55 1 0 0 0 + 29 30 1 0 0 0 + 29 56 1 0 0 0 + 29 57 1 0 0 0 + 30 31 1 0 0 0 + 30 58 1 0 0 0 + 30 59 1 0 0 0 + 31 32 1 0 0 0 + 31 60 1 0 0 0 + 31 61 1 0 0 0 + 32 62 1 0 0 0 + 32 63 1 0 0 0 + 32 64 1 0 0 0 + 33 65 1 0 0 0 + 33 66 1 0 0 0 + 34 67 1 0 0 0 + 34 68 1 0 0 0 +M END +> <Name> +6-40 + +> <Family> +F.2 + +> <PC_uM> +3.900000 + +> <TG_uM> +14.000000 + +> <RL_uM> +44.000000 + +> <set> +0 + +$$$$ +6-41 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 53 0 0 0 0 0 0 0 0999 V2000 + -4.3246 -2.1474 1.2640 N 0 0 0 0 0 0 + -3.7532 -3.3476 1.2154 C 0 0 0 0 0 0 + -2.4582 -3.5713 1.4131 N 0 0 0 0 0 0 + -1.6839 -2.5238 1.6784 C 0 0 0 0 0 0 + -2.1537 -1.2129 1.7535 C 0 0 0 0 0 0 + -3.5218 -1.0993 1.5184 C 0 0 0 0 0 0 + -0.3864 -2.7708 1.8812 N 0 0 0 0 0 0 + 0.4614 -1.7307 2.1552 C 0 0 0 0 0 0 + -0.0084 -0.4197 2.2247 C 0 0 0 0 0 0 + -1.3280 -0.1558 2.0250 N 0 0 0 0 0 0 + 1.6475 1.3338 1.3380 C 0 0 0 0 0 0 + -4.1578 0.1329 1.6089 N 0 0 0 0 0 0 + -4.5485 -4.4177 0.9478 N 0 0 0 0 0 0 + 2.8398 -1.9088 1.1948 C 0 0 0 0 0 0 + 1.0943 1.4191 0.0523 C 0 0 0 0 0 0 + 1.8318 1.9503 -1.0068 C 0 0 0 0 0 0 + 3.1246 2.4267 -0.7915 C 0 0 0 0 0 0 + 3.6896 2.3920 0.4904 C 0 0 0 0 0 0 + 2.9418 1.8421 1.5461 C 0 0 0 0 0 0 + 2.4476 -2.1889 -0.1251 C 0 0 0 0 0 0 + 3.3339 -2.0100 -1.2022 C 0 0 0 0 0 0 + 4.6328 -1.5523 -0.9423 C 0 0 0 0 0 0 + 5.0447 -1.3024 0.3659 C 0 0 0 0 0 0 + 4.1574 -1.4861 1.4265 C 0 0 0 0 0 0 + 5.0888 2.9002 0.7270 C 0 0 0 0 0 0 + 6.0365 1.9220 0.6153 F 0 0 0 0 0 0 + 5.4724 3.8802 -0.1473 F 0 0 0 0 0 0 + 5.2689 3.4417 1.9704 F 0 0 0 0 0 0 + 2.8790 -2.2693 -2.6157 C 0 0 0 0 0 0 + 2.2537 -1.1915 -3.1773 F 0 0 0 0 0 0 + 1.9883 -3.3024 -2.7201 F 0 0 0 0 0 0 + 3.8967 -2.5878 -3.4724 F 0 0 0 0 0 0 + 0.8664 0.7796 2.5138 C 0 0 0 0 0 0 + 1.9088 -2.1158 2.3730 C 0 0 0 0 0 0 + -3.6108 0.9603 1.3886 H 0 0 0 0 0 0 + -5.1470 0.1578 1.3882 H 0 0 0 0 0 0 + -4.1488 -5.3435 0.9020 H 0 0 0 0 0 0 + -5.5366 -4.2809 0.7928 H 0 0 0 0 0 0 + 0.0812 1.0698 -0.1427 H 0 0 0 0 0 0 + 1.3952 1.9954 -2.0032 H 0 0 0 0 0 0 + 3.6879 2.8340 -1.6305 H 0 0 0 0 0 0 + 3.3815 1.8044 2.5440 H 0 0 0 0 0 0 + 1.4390 -2.5502 -0.3288 H 0 0 0 0 0 0 + 5.3350 -1.3936 -1.7602 H 0 0 0 0 0 0 + 6.0589 -0.9579 0.5603 H 0 0 0 0 0 0 + 4.5022 -1.2853 2.4405 H 0 0 0 0 0 0 + 1.5427 0.5327 3.3407 H 0 0 0 0 0 0 + 0.2314 1.5926 2.8916 H 0 0 0 0 0 0 + 1.9517 -3.1817 2.6351 H 0 0 0 0 0 0 + 2.2846 -1.5860 3.2565 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 33 1 0 0 0 + 11 15 2 0 0 0 + 11 19 1 0 0 0 + 11 33 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 20 2 0 0 0 + 14 24 1 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 39 1 0 0 0 + 16 17 2 0 0 0 + 16 40 1 0 0 0 + 17 18 1 0 0 0 + 17 41 1 0 0 0 + 18 19 2 0 0 0 + 18 25 1 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 29 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 23 24 2 0 0 0 + 23 45 1 0 0 0 + 24 46 1 0 0 0 + 25 26 1 0 0 0 + 25 27 1 0 0 0 + 25 28 1 0 0 0 + 29 30 1 0 0 0 + 29 31 1 0 0 0 + 29 32 1 0 0 0 + 33 47 1 0 0 0 + 33 48 1 0 0 0 + 34 49 1 0 0 0 + 34 50 1 0 0 0 +M END +> <Name> +6-41 + +> <Family> +F.2 + +> <PC_uM> +26.000000 + +> <TG_uM> +39.000000 + +> <RL_uM> +64.000000 + +> <set> +1 + +$$$$ +6-42 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -3.4190 1.0778 1.1607 N 0 0 0 0 0 0 + -3.2101 -0.1294 0.6449 C 0 0 0 0 0 0 + -2.0089 -0.6525 0.4235 N 0 0 0 0 0 0 + -0.9465 0.0845 0.7327 C 0 0 0 0 0 0 + -1.0235 1.3644 1.2799 C 0 0 0 0 0 0 + -2.3316 1.8057 1.4715 C 0 0 0 0 0 0 + 0.2505 -0.4540 0.4873 N 0 0 0 0 0 0 + 1.3822 0.2552 0.7776 C 0 0 0 0 0 0 + 1.3012 1.5393 1.3193 C 0 0 0 0 0 0 + 0.0895 2.1004 1.5819 N 0 0 0 0 0 0 + 3.0708 3.1216 0.4107 C 0 0 0 0 0 0 + -2.5825 3.0814 2.0051 N 0 0 0 0 0 0 + -4.2978 -0.8769 0.3168 N 0 0 0 0 0 0 + 2.6789 -1.8681 0.1292 C 0 0 0 0 0 0 + 4.3401 2.8001 -0.0935 C 0 0 0 0 0 0 + 4.8465 3.4619 -1.2155 C 0 0 0 0 0 0 + 4.0950 4.4599 -1.8319 C 0 0 0 0 0 0 + 2.8396 4.8018 -1.3345 C 0 0 0 0 0 0 + 2.3281 4.1329 -0.2194 C 0 0 0 0 0 0 + 2.6886 -2.8104 1.1697 C 0 0 0 0 0 0 + 2.6423 -4.1779 0.8873 C 0 0 0 0 0 0 + 2.5841 -4.6102 -0.4357 C 0 0 0 0 0 0 + 2.5673 -3.6866 -1.4791 C 0 0 0 0 0 0 + 2.6134 -2.3187 -1.1979 C 0 0 0 0 0 0 + 2.5340 -6.2951 -0.7837 Cl 0 0 0 0 0 0 + 4.7200 5.2727 -3.2159 Cl 0 0 0 0 0 0 + 2.5109 2.3984 1.6183 C 0 0 0 0 0 0 + 2.7168 -0.3831 0.4376 C 0 0 0 0 0 0 + -2.2093 3.8239 1.4126 H 0 0 0 0 0 0 + -2.1674 3.1994 2.9301 H 0 0 0 0 0 0 + -4.1762 -1.7864 -0.1025 H 0 0 0 0 0 0 + -5.2219 -0.4922 0.4426 H 0 0 0 0 0 0 + 4.9468 2.0272 0.3767 H 0 0 0 0 0 0 + 5.8265 3.1903 -1.6011 H 0 0 0 0 0 0 + 2.2504 5.5834 -1.8094 H 0 0 0 0 0 0 + 1.3418 4.4073 0.1534 H 0 0 0 0 0 0 + 2.7300 -2.4844 2.2086 H 0 0 0 0 0 0 + 2.6491 -4.8951 1.7050 H 0 0 0 0 0 0 + 2.5150 -4.0197 -2.5126 H 0 0 0 0 0 0 + 2.5944 -1.6065 -2.0223 H 0 0 0 0 0 0 + 3.2880 1.8011 2.1091 H 0 0 0 0 0 0 + 2.2340 3.1569 2.3643 H 0 0 0 0 0 0 + 3.4183 -0.2448 1.2693 H 0 0 0 0 0 0 + 3.1395 0.1439 -0.4264 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 27 1 0 0 0 + 11 15 2 0 0 0 + 11 19 1 0 0 0 + 11 27 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 20 2 0 0 0 + 14 24 1 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 26 1 0 0 0 + 18 19 2 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 27 41 1 0 0 0 + 27 42 1 0 0 0 + 28 43 1 0 0 0 + 28 44 1 0 0 0 +M END +> <Name> +6-42 + +> <Family> +F.2 + +> <PC_uM> +5.900000 + +> <TG_uM> +2.500000 + +> <RL_uM> +8.300000 + +> <set> +0 + +$$$$ +6-43 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -4.1899 -1.7818 1.0402 N 0 0 0 0 0 0 + -3.7196 -3.0035 0.8047 C 0 0 0 0 0 0 + -2.4341 -3.3363 0.8584 N 0 0 0 0 0 0 + -1.5618 -2.3831 1.1707 C 0 0 0 0 0 0 + -1.9207 -1.0624 1.4383 C 0 0 0 0 0 0 + -3.2903 -0.8287 1.3400 C 0 0 0 0 0 0 + -0.2750 -2.7393 1.2261 N 0 0 0 0 0 0 + 0.6698 -1.8001 1.5416 C 0 0 0 0 0 0 + 0.3103 -0.4783 1.8046 C 0 0 0 0 0 0 + -0.9966 -0.1041 1.7554 N 0 0 0 0 0 0 + 1.9944 1.2515 0.9481 C 0 0 0 0 0 0 + -3.8190 0.4239 1.6265 N 0 0 0 0 0 0 + -4.6151 -3.9774 0.4906 N 0 0 0 0 0 0 + 2.9731 -1.9664 0.3968 C 0 0 0 0 0 0 + 1.2963 1.5992 -0.2176 C 0 0 0 0 0 0 + 1.9634 2.1692 -1.3056 C 0 0 0 0 0 0 + 3.3353 2.4187 -1.2381 C 0 0 0 0 0 0 + 4.0375 2.1133 -0.0689 C 0 0 0 0 0 0 + 3.3666 1.5429 1.0196 C 0 0 0 0 0 0 + 2.4676 -1.8640 -0.9094 C 0 0 0 0 0 0 + 3.3088 -1.5347 -1.9798 C 0 0 0 0 0 0 + 4.6751 -1.3367 -1.7599 C 0 0 0 0 0 0 + 5.1957 -1.4811 -0.4731 C 0 0 0 0 0 0 + 4.3523 -1.7978 0.5951 C 0 0 0 0 0 0 + 5.7667 -0.9120 -3.0306 Cl 0 0 0 0 0 0 + 4.1020 3.1033 -2.6275 Cl 0 0 0 0 0 0 + 5.7347 2.4038 0.0921 Cl 0 0 0 0 0 0 + 2.5943 -1.3785 -3.5471 Cl 0 0 0 0 0 0 + 1.2971 0.6197 2.1372 C 0 0 0 0 0 0 + 2.0952 -2.3076 1.5845 C 0 0 0 0 0 0 + -3.2289 1.2330 1.4545 H 0 0 0 0 0 0 + -4.8178 0.5424 1.4993 H 0 0 0 0 0 0 + -4.2943 -4.9169 0.3077 H 0 0 0 0 0 0 + -5.5990 -3.7563 0.4437 H 0 0 0 0 0 0 + 0.2242 1.4230 -0.2977 H 0 0 0 0 0 0 + 1.4013 2.4127 -2.2047 H 0 0 0 0 0 0 + 3.9232 1.3056 1.9251 H 0 0 0 0 0 0 + 1.4086 -2.0267 -1.1010 H 0 0 0 0 0 0 + 6.2581 -1.3390 -0.2873 H 0 0 0 0 0 0 + 4.7828 -1.8987 1.5913 H 0 0 0 0 0 0 + 2.0307 0.2328 2.8542 H 0 0 0 0 0 0 + 0.7671 1.4215 2.6687 H 0 0 0 0 0 0 + 2.0746 -3.4029 1.6658 H 0 0 0 0 0 0 + 2.5593 -1.9529 2.5129 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 29 1 0 0 0 + 11 15 2 0 0 0 + 11 19 1 0 0 0 + 11 29 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 20 2 0 0 0 + 14 24 1 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 35 1 0 0 0 + 16 17 2 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 26 1 0 0 0 + 18 19 2 0 0 0 + 18 27 1 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 20 38 1 0 0 0 + 21 22 2 0 0 0 + 21 28 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 29 41 1 0 0 0 + 29 42 1 0 0 0 + 30 43 1 0 0 0 + 30 44 1 0 0 0 +M END +> <Name> +6-43 + +> <Family> +F.2 + +> <PC_uM> +4.400000 + +> <TG_uM> +>28 + +> <RL_uM> +18.000000 + +> <set> +1 + +$$$$ +6-44 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 50 53 0 0 0 0 0 0 0 0999 V2000 + -4.5855 0.4605 -0.4630 N 0 0 0 0 0 0 + -4.3492 -0.8321 -0.6701 C 0 0 0 0 0 0 + -3.1479 -1.3966 -0.6040 N 0 0 0 0 0 0 + -2.1135 -0.6149 -0.3097 C 0 0 0 0 0 0 + -2.2224 0.7561 -0.0714 C 0 0 0 0 0 0 + -3.5250 1.2369 -0.1797 C 0 0 0 0 0 0 + -0.9134 -1.2020 -0.2465 N 0 0 0 0 0 0 + 0.1850 -0.4484 0.0445 C 0 0 0 0 0 0 + 0.0699 0.9201 0.2928 C 0 0 0 0 0 0 + -1.1373 1.5344 0.2283 N 0 0 0 0 0 0 + -3.8129 2.5716 0.0773 N 0 0 0 0 0 0 + -5.4100 -1.6291 -0.9682 N 0 0 0 0 0 0 + 3.0464 3.2777 -0.3446 C 0 0 0 0 0 0 + 2.8253 -3.3468 -0.3767 C 0 0 0 0 0 0 + 2.9062 4.6265 0.0087 C 0 0 0 0 0 0 + 4.0296 5.3977 0.3118 C 0 0 0 0 0 0 + 5.3006 4.8273 0.2688 C 0 0 0 0 0 0 + 5.4497 3.4849 -0.0757 C 0 0 0 0 0 0 + 4.3280 2.7115 -0.3787 C 0 0 0 0 0 0 + 3.9802 -2.8785 0.2642 C 0 0 0 0 0 0 + 5.1722 -3.6070 0.2083 C 0 0 0 0 0 0 + 5.2246 -4.8163 -0.4809 C 0 0 0 0 0 0 + 4.0837 -5.3013 -1.1133 C 0 0 0 0 0 0 + 2.8933 -4.5737 -1.0587 C 0 0 0 0 0 0 + 1.2454 1.8066 0.6130 C 0 0 0 0 0 0 + 1.8315 2.4362 -0.6528 C 0 0 0 0 0 0 + 1.5218 -1.1567 0.1188 C 0 0 0 0 0 0 + 1.4931 -2.6224 -0.3406 C 0 0 0 0 0 0 + -3.0824 3.2536 -0.1064 H 0 0 0 0 0 0 + -4.7723 2.8706 -0.0574 H 0 0 0 0 0 0 + -5.2689 -2.6151 -1.1312 H 0 0 0 0 0 0 + -6.3351 -1.2292 -1.0258 H 0 0 0 0 0 0 + 1.9190 5.0857 0.0509 H 0 0 0 0 0 0 + 3.9123 6.4454 0.5837 H 0 0 0 0 0 0 + 6.1760 5.4294 0.5059 H 0 0 0 0 0 0 + 6.4421 3.0384 -0.1069 H 0 0 0 0 0 0 + 4.4616 1.6627 -0.6418 H 0 0 0 0 0 0 + 3.9811 -1.9432 0.8202 H 0 0 0 0 0 0 + 6.0623 -3.2285 0.7084 H 0 0 0 0 0 0 + 6.1539 -5.3817 -0.5217 H 0 0 0 0 0 0 + 4.1177 -6.2488 -1.6484 H 0 0 0 0 0 0 + 2.0089 -4.9733 -1.5557 H 0 0 0 0 0 0 + 2.0092 1.2516 1.1697 H 0 0 0 0 0 0 + 0.9079 2.5979 1.2960 H 0 0 0 0 0 0 + 2.1043 1.6627 -1.3821 H 0 0 0 0 0 0 + 1.0774 3.0568 -1.1550 H 0 0 0 0 0 0 + 1.8644 -1.1106 1.1597 H 0 0 0 0 0 0 + 2.2420 -0.6099 -0.5017 H 0 0 0 0 0 0 + 0.8241 -3.1945 0.3157 H 0 0 0 0 0 0 + 1.0665 -2.6606 -1.3522 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 13 26 1 0 0 0 + 14 20 2 0 0 0 + 14 24 1 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 18 19 2 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 20 38 1 0 0 0 + 21 22 2 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 23 24 2 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 28 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +6-44 + +> <Family> +F.2 + +> <PC_uM> +4.900000 + +> <TG_uM> +4.800000 + +> <RL_uM> +4.500000 + +> <set> +1 + +$$$$ +6-45 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 56 59 0 0 0 0 0 0 0 0999 V2000 + -2.6726 5.6706 -0.5718 N 0 0 0 0 0 0 + -3.6506 4.8983 -1.0371 C 0 0 0 0 0 0 + -3.5848 3.5738 -1.1241 N 0 0 0 0 0 0 + -2.4653 2.9826 -0.7176 C 0 0 0 0 0 0 + -1.3641 3.6751 -0.2110 C 0 0 0 0 0 0 + -1.5437 5.0557 -0.1779 C 0 0 0 0 0 0 + -2.4206 1.6496 -0.8122 N 0 0 0 0 0 0 + -1.2937 0.9908 -0.4184 C 0 0 0 0 0 0 + -0.1993 1.6857 0.0987 C 0 0 0 0 0 0 + -0.2245 3.0376 0.1986 N 0 0 0 0 0 0 + -0.5623 5.8878 0.3468 N 0 0 0 0 0 0 + -4.7945 5.5064 -1.4503 N 0 0 0 0 0 0 + 4.1650 0.6912 0.8602 C 0 0 0 0 0 0 + -1.2289 -3.1833 -2.1657 C 0 0 0 0 0 0 + 4.1711 0.1341 2.1464 C 0 0 0 0 0 0 + 4.9424 0.7044 3.1606 C 0 0 0 0 0 0 + 5.7151 1.8344 2.8994 C 0 0 0 0 0 0 + 5.7176 2.3951 1.6237 C 0 0 0 0 0 0 + 4.9465 1.8270 0.6081 C 0 0 0 0 0 0 + -1.1556 -3.0525 -3.5594 C 0 0 0 0 0 0 + -0.0516 -3.5423 -4.2593 C 0 0 0 0 0 0 + 0.9886 -4.1673 -3.5740 C 0 0 0 0 0 0 + 0.9255 -4.3039 -2.1887 C 0 0 0 0 0 0 + -0.1780 -3.8156 -1.4869 C 0 0 0 0 0 0 + 3.3220 0.0834 -0.2343 C 0 0 0 0 0 0 + -2.4148 -2.6380 -1.4057 C 0 0 0 0 0 0 + 1.0743 1.0108 0.5435 C 0 0 0 0 0 0 + 2.0898 0.9170 -0.6005 C 0 0 0 0 0 0 + -1.2899 -0.5190 -0.5291 C 0 0 0 0 0 0 + -2.4541 -1.1066 -1.3392 C 0 0 0 0 0 0 + 0.4030 5.5797 0.2714 H 0 0 0 0 0 0 + -0.7353 6.8859 0.3083 H 0 0 0 0 0 0 + -5.5584 4.9524 -1.8088 H 0 0 0 0 0 0 + -4.8742 6.5114 -1.3970 H 0 0 0 0 0 0 + 3.5710 -0.7471 2.3698 H 0 0 0 0 0 0 + 4.9393 0.2661 4.1571 H 0 0 0 0 0 0 + 6.3157 2.2787 3.6912 H 0 0 0 0 0 0 + 6.3210 3.2778 1.4186 H 0 0 0 0 0 0 + 4.9586 2.2776 -0.3837 H 0 0 0 0 0 0 + -1.9602 -2.5657 -4.1094 H 0 0 0 0 0 0 + -0.0032 -3.4353 -5.3416 H 0 0 0 0 0 0 + 1.8491 -4.5489 -4.1205 H 0 0 0 0 0 0 + 1.7378 -4.7918 -1.6527 H 0 0 0 0 0 0 + -0.2085 -3.9287 -0.4039 H 0 0 0 0 0 0 + 3.0106 -0.9304 0.0479 H 0 0 0 0 0 0 + 3.9517 -0.0375 -1.1251 H 0 0 0 0 0 0 + -2.4340 -3.0519 -0.3896 H 0 0 0 0 0 0 + -3.3295 -3.0003 -1.8924 H 0 0 0 0 0 0 + 0.8597 0.0199 0.9585 H 0 0 0 0 0 0 + 1.4983 1.5947 1.3699 H 0 0 0 0 0 0 + 1.6182 0.4557 -1.4775 H 0 0 0 0 0 0 + 2.3893 1.9260 -0.9114 H 0 0 0 0 0 0 + -1.3117 -0.9362 0.4850 H 0 0 0 0 0 0 + -0.3490 -0.8237 -0.9991 H 0 0 0 0 0 0 + -3.4046 -0.8129 -0.8756 H 0 0 0 0 0 0 + -2.4537 -0.6835 -2.3517 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 27 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 13 25 1 0 0 0 + 14 20 2 0 0 0 + 14 24 1 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 35 1 0 0 0 + 16 17 2 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 20 40 1 0 0 0 + 21 22 2 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 22 42 1 0 0 0 + 23 24 2 0 0 0 + 23 43 1 0 0 0 + 24 44 1 0 0 0 + 25 28 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 30 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 27 28 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 + 29 30 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 +M END +> <Name> +6-45 + +> <Family> +F.2 + +> <PC_uM> +1.100000 + +> <TG_uM> +1.000000 + +> <RL_uM> +2.700000 + +> <set> +1 + +$$$$ +6-46 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 56 59 0 0 0 0 0 0 0 0999 V2000 + -4.0556 0.4157 0.1879 N 0 0 0 0 0 0 + -3.8610 -0.7885 -0.3431 C 0 0 0 0 0 0 + -2.6710 -1.3621 -0.4896 N 0 0 0 0 0 0 + -1.6034 -0.6884 -0.0708 C 0 0 0 0 0 0 + -1.6678 0.5783 0.5043 C 0 0 0 0 0 0 + -2.9618 1.0868 0.5900 C 0 0 0 0 0 0 + -0.4154 -1.2812 -0.2245 N 0 0 0 0 0 0 + 0.7167 -0.6416 0.1939 C 0 0 0 0 0 0 + 0.6515 0.6380 0.7484 C 0 0 0 0 0 0 + -0.5497 1.2465 0.9195 N 0 0 0 0 0 0 + 2.4119 2.4439 0.1424 C 0 0 0 0 0 0 + -3.2011 2.3253 1.1737 N 0 0 0 0 0 0 + -4.9539 -1.4814 -0.7628 N 0 0 0 0 0 0 + 1.9729 -2.8991 0.2061 C 0 0 0 0 0 0 + 2.9699 1.7596 -1.1150 C 0 0 0 0 0 0 + 3.5781 2.7710 -2.0856 C 0 0 0 0 0 0 + 2.5815 3.8649 -2.4545 C 0 0 0 0 0 0 + 2.0207 4.5516 -1.2134 C 0 0 0 0 0 0 + 1.4069 3.5436 -0.2434 C 0 0 0 0 0 0 + 3.2866 -3.5699 -0.2416 C 0 0 0 0 0 0 + 4.4642 -3.2790 0.6891 C 0 0 0 0 0 0 + 4.1355 -3.6185 2.1393 C 0 0 0 0 0 0 + 2.8556 -2.9330 2.6064 C 0 0 0 0 0 0 + 1.6840 -3.2461 1.6782 C 0 0 0 0 0 0 + 1.8459 1.4508 1.1827 C 0 0 0 0 0 0 + 2.0157 -1.3753 -0.0635 C 0 0 0 0 0 0 + 3.2574 2.9443 0.6374 H 0 0 0 0 0 0 + -2.4673 3.0248 1.1036 H 0 0 0 0 0 0 + -4.1589 2.6574 1.1691 H 0 0 0 0 0 0 + -4.8415 -2.4013 -1.1643 H 0 0 0 0 0 0 + -5.8726 -1.0722 -0.6709 H 0 0 0 0 0 0 + 1.1676 -3.3299 -0.4044 H 0 0 0 0 0 0 + 2.1735 1.2160 -1.6366 H 0 0 0 0 0 0 + 3.7372 1.0291 -0.8343 H 0 0 0 0 0 0 + 3.9104 2.2554 -2.9938 H 0 0 0 0 0 0 + 4.4679 3.2242 -1.6318 H 0 0 0 0 0 0 + 1.7582 3.4293 -3.0343 H 0 0 0 0 0 0 + 3.0676 4.6058 -3.0993 H 0 0 0 0 0 0 + 1.2630 5.2856 -1.5099 H 0 0 0 0 0 0 + 2.8206 5.1060 -0.7085 H 0 0 0 0 0 0 + 1.0643 4.0701 0.6551 H 0 0 0 0 0 0 + 0.5207 3.1035 -0.7162 H 0 0 0 0 0 0 + 3.5424 -3.2606 -1.2622 H 0 0 0 0 0 0 + 3.1306 -4.6554 -0.2776 H 0 0 0 0 0 0 + 4.7496 -2.2234 0.6155 H 0 0 0 0 0 0 + 5.3369 -3.8597 0.3670 H 0 0 0 0 0 0 + 4.9698 -3.3257 2.7859 H 0 0 0 0 0 0 + 4.0217 -4.7052 2.2394 H 0 0 0 0 0 0 + 3.0148 -1.8500 2.6602 H 0 0 0 0 0 0 + 2.6139 -3.2637 3.6231 H 0 0 0 0 0 0 + 1.4629 -4.3196 1.7445 H 0 0 0 0 0 0 + 0.7858 -2.7294 2.0339 H 0 0 0 0 0 0 + 2.6466 0.8023 1.5514 H 0 0 0 0 0 0 + 1.5428 2.0250 2.0692 H 0 0 0 0 0 0 + 2.8314 -0.9401 0.5144 H 0 0 0 0 0 0 + 2.2650 -1.2113 -1.1193 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 11 15 1 0 0 0 + 11 19 1 0 0 0 + 11 25 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 20 1 0 0 0 + 14 24 1 0 0 0 + 14 26 1 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 18 40 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 1 0 0 0 + 21 45 1 0 0 0 + 21 46 1 0 0 0 + 22 23 1 0 0 0 + 22 47 1 0 0 0 + 22 48 1 0 0 0 + 23 24 1 0 0 0 + 23 49 1 0 0 0 + 23 50 1 0 0 0 + 24 51 1 0 0 0 + 24 52 1 0 0 0 + 25 53 1 0 0 0 + 25 54 1 0 0 0 + 26 55 1 0 0 0 + 26 56 1 0 0 0 +M END +> <Name> +6-46 + +> <Family> +F.2 + +> <PC_uM> +2.600000 + +> <TG_uM> +0.460000 + +> <RL_uM> +27.000000 + +> <set> +2 + +$$$$ +6-47 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 56 61 0 0 0 0 0 0 0 0999 V2000 + -3.3475 1.2877 1.7721 N 0 0 0 0 0 0 + -3.2680 -0.0072 1.4793 C 0 0 0 0 0 0 + -2.1311 -0.6593 1.2568 N 0 0 0 0 0 0 + -0.9961 0.0294 1.3390 C 0 0 0 0 0 0 + -0.9398 1.3886 1.6458 C 0 0 0 0 0 0 + -2.1908 1.9698 1.8387 C 0 0 0 0 0 0 + 0.1382 -0.6420 1.1135 N 0 0 0 0 0 0 + 1.3351 0.0165 1.1729 C 0 0 0 0 0 0 + 1.3863 1.3750 1.4918 C 0 0 0 0 0 0 + 0.2419 2.0688 1.7346 N 0 0 0 0 0 0 + 2.8568 3.2085 0.5399 C 0 0 0 0 0 0 + -2.3063 3.3094 2.1906 N 0 0 0 0 0 0 + -4.4291 -0.7115 1.4072 N 0 0 0 0 0 0 + 2.4269 -2.1807 0.3702 C 0 0 0 0 0 0 + 2.6746 2.1583 1.6166 C 0 0 0 0 0 0 + 2.6015 -0.7867 0.9389 C 0 0 0 0 0 0 + 2.2008 -2.3634 -0.9997 C 0 0 0 0 0 0 + 2.0684 -3.6486 -1.5309 C 0 0 0 0 0 0 + 2.1596 -4.7790 -0.7052 C 0 0 0 0 0 0 + 2.3779 -4.6081 0.6812 C 0 0 0 0 0 0 + 2.5046 -3.3087 1.2028 C 0 0 0 0 0 0 + 3.2964 2.8558 -0.7410 C 0 0 0 0 0 0 + 3.4641 3.8322 -1.7268 C 0 0 0 0 0 0 + 3.1976 5.1826 -1.4545 C 0 0 0 0 0 0 + 2.7464 5.5510 -0.1671 C 0 0 0 0 0 0 + 2.5778 4.5574 0.8128 C 0 0 0 0 0 0 + 3.3713 6.1762 -2.4323 C 0 0 0 0 0 0 + 3.1045 7.5160 -2.1436 C 0 0 0 0 0 0 + 2.6584 7.8788 -0.8759 C 0 0 0 0 0 0 + 2.4792 6.9029 0.1062 C 0 0 0 0 0 0 + 2.0410 -6.0766 -1.2288 C 0 0 0 0 0 0 + 2.1376 -7.1932 -0.3967 C 0 0 0 0 0 0 + 2.3510 -7.0263 0.9685 C 0 0 0 0 0 0 + 2.4697 -5.7425 1.5049 C 0 0 0 0 0 0 + -1.5784 3.9414 1.8695 H 0 0 0 0 0 0 + -3.2446 3.6842 2.2718 H 0 0 0 0 0 0 + -4.4053 -1.7008 1.2088 H 0 0 0 0 0 0 + -5.3076 -0.2470 1.5858 H 0 0 0 0 0 0 + 3.5578 1.5115 1.6318 H 0 0 0 0 0 0 + 2.6737 2.6406 2.6030 H 0 0 0 0 0 0 + 3.1443 -0.8545 1.8907 H 0 0 0 0 0 0 + 3.2545 -0.2425 0.2459 H 0 0 0 0 0 0 + 2.1299 -1.5043 -1.6659 H 0 0 0 0 0 0 + 1.8968 -3.7590 -2.6012 H 0 0 0 0 0 0 + 2.6741 -3.1721 2.2708 H 0 0 0 0 0 0 + 3.5187 1.8191 -0.9879 H 0 0 0 0 0 0 + 3.8099 3.5278 -2.7142 H 0 0 0 0 0 0 + 2.2240 4.8383 1.8055 H 0 0 0 0 0 0 + 3.7193 5.9120 -3.4304 H 0 0 0 0 0 0 + 3.2452 8.2763 -2.9099 H 0 0 0 0 0 0 + 2.4498 8.9229 -0.6485 H 0 0 0 0 0 0 + 2.1293 7.2066 1.0924 H 0 0 0 0 0 0 + 1.8730 -6.2281 -2.2943 H 0 0 0 0 0 0 + 2.0464 -8.1937 -0.8162 H 0 0 0 0 0 0 + 2.4249 -7.8959 1.6191 H 0 0 0 0 0 0 + 2.6371 -5.6341 2.5765 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 15 1 0 0 0 + 11 15 1 0 0 0 + 11 22 2 0 0 0 + 11 26 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 16 1 0 0 0 + 14 17 2 0 0 0 + 14 21 1 0 0 0 + 15 39 1 0 0 0 + 15 40 1 0 0 0 + 16 41 1 0 0 0 + 16 42 1 0 0 0 + 17 18 1 0 0 0 + 17 43 1 0 0 0 + 18 19 2 0 0 0 + 18 44 1 0 0 0 + 19 20 1 0 0 0 + 19 31 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 22 46 1 0 0 0 + 23 24 2 0 0 0 + 23 47 1 0 0 0 + 24 25 1 0 0 0 + 24 27 1 0 0 0 + 25 26 2 0 0 0 + 25 30 1 0 0 0 + 26 48 1 0 0 0 + 27 28 2 0 0 0 + 27 49 1 0 0 0 + 28 29 1 0 0 0 + 28 50 1 0 0 0 + 29 30 2 0 0 0 + 29 51 1 0 0 0 + 30 52 1 0 0 0 + 31 32 2 0 0 0 + 31 53 1 0 0 0 + 32 33 1 0 0 0 + 32 54 1 0 0 0 + 33 34 2 0 0 0 + 33 55 1 0 0 0 + 34 56 1 0 0 0 +M END +> <Name> +6-47 + +> <Family> +F.2 + +> <PC_uM> +4.000000 + +> <TG_uM> +>31 + +> <RL_uM> +>31 + +> <set> +1 + +$$$$ +6-48 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 33 0 0 0 0 0 0 0 0999 V2000 + -2.8397 -2.0935 -0.0759 N 0 0 0 0 0 0 + -3.9565 -1.3731 -0.0944 C 0 0 0 0 0 0 + -3.9942 -0.0448 -0.0363 N 0 0 0 0 0 0 + -2.8161 0.5958 0.0589 C 0 0 0 0 0 0 + -1.5837 -0.0524 0.0727 C 0 0 0 0 0 0 + -0.3779 0.5883 0.1547 N 0 0 0 0 0 0 + 0.7459 -0.1638 0.1640 C 0 0 0 0 0 0 + 0.6248 -1.5685 0.0925 C 0 0 0 0 0 0 + -0.5745 -2.1823 0.0146 N 0 0 0 0 0 0 + -1.6844 -1.4405 0.0034 C 0 0 0 0 0 0 + 1.7671 -2.3519 0.1018 C 0 0 0 0 0 0 + 3.0379 -1.7851 0.1802 C 0 0 0 0 0 0 + 3.1848 -0.3998 0.2515 C 0 0 0 0 0 0 + 4.4611 0.1812 0.3303 C 0 0 0 0 0 0 + 4.6120 1.5654 0.4015 C 0 0 0 0 0 0 + 3.4897 2.3842 0.3948 C 0 0 0 0 0 0 + 2.2154 1.8177 0.3168 C 0 0 0 0 0 0 + 2.0307 0.4197 0.2435 C 0 0 0 0 0 0 + -2.8886 1.9833 0.0701 N 0 0 0 0 0 0 + -5.1396 -2.0378 -0.1807 N 0 0 0 0 0 0 + 1.6745 -3.4352 0.0468 H 0 0 0 0 0 0 + 3.9079 -2.4409 0.1845 H 0 0 0 0 0 0 + 5.3541 -0.4438 0.3369 H 0 0 0 0 0 0 + 5.6071 2.0026 0.4621 H 0 0 0 0 0 0 + 3.6018 3.4657 0.4500 H 0 0 0 0 0 0 + 1.3523 2.4844 0.3130 H 0 0 0 0 0 0 + -2.1432 2.4892 0.5402 H 0 0 0 0 0 0 + -3.8149 2.3948 0.0969 H 0 0 0 0 0 0 + -6.0051 -1.5184 -0.1984 H 0 0 0 0 0 0 + -5.1490 -3.0460 -0.2280 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 10 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 19 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 18 1 0 0 0 + 8 9 1 0 0 0 + 8 11 1 0 0 0 + 9 10 2 0 0 0 + 11 12 2 0 0 0 + 11 21 1 0 0 0 + 12 13 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 23 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 26 1 0 0 0 + 19 27 1 0 0 0 + 19 28 1 0 0 0 + 20 29 1 0 0 0 + 20 30 1 0 0 0 +M END +> <Name> +6-48 + +> <Family> +F.2 + +> <PC_uM> +18.400000 + +> <TG_uM> +4.900000 + +> <RL_uM> +1.300000 + +> <set> +2 + +$$$$ +11-GR92754 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 43 0 0 0 0 0 0 0 0999 V2000 + -3.4877 -0.0156 2.5168 N 0 0 0 0 0 0 + -3.4973 -1.1758 1.8663 C 0 0 0 0 0 0 + -2.4308 -1.7249 1.2943 N 0 0 0 0 0 0 + -1.2772 -1.0693 1.3802 C 0 0 0 0 0 0 + -1.1295 0.1548 2.0318 C 0 0 0 0 0 0 + -2.3145 0.6381 2.5815 C 0 0 0 0 0 0 + -0.2153 -1.6392 0.8020 N 0 0 0 0 0 0 + 0.9929 -1.0040 0.8422 C 0 0 0 0 0 0 + 1.1402 0.2119 1.5091 C 0 0 0 0 0 0 + 0.0733 0.8027 2.1040 N 0 0 0 0 0 0 + -2.3289 1.8220 3.3087 N 0 0 0 0 0 0 + -4.6779 -1.8455 1.7830 N 0 0 0 0 0 0 + 2.4450 0.9605 1.6201 C 0 0 0 0 0 0 + 2.7899 1.7970 0.3723 C 0 0 0 0 0 0 + 4.2253 2.3172 0.4782 C 0 0 0 0 0 0 + 1.8279 2.9727 0.1826 C 0 0 0 0 0 0 + 2.1455 -1.7429 0.1988 C 0 0 0 0 0 0 + 1.8274 -2.3260 -1.1951 C 0 0 0 0 0 0 + 2.9791 -3.2219 -1.6587 C 0 0 0 0 0 0 + 1.5822 -1.2250 -2.2302 C 0 0 0 0 0 0 + -1.6440 2.5314 3.0634 H 0 0 0 0 0 0 + -3.2280 2.1426 3.6503 H 0 0 0 0 0 0 + -4.7225 -2.7291 1.2970 H 0 0 0 0 0 0 + -5.5060 -1.4547 2.2079 H 0 0 0 0 0 0 + 3.2476 0.2476 1.8450 H 0 0 0 0 0 0 + 2.3973 1.6203 2.4973 H 0 0 0 0 0 0 + 2.7292 1.1676 -0.5231 H 0 0 0 0 0 0 + 4.4972 2.8945 -0.4119 H 0 0 0 0 0 0 + 4.9340 1.4868 0.5648 H 0 0 0 0 0 0 + 4.3506 2.9639 1.3533 H 0 0 0 0 0 0 + 2.1204 3.5769 -0.6829 H 0 0 0 0 0 0 + 1.8193 3.6255 1.0621 H 0 0 0 0 0 0 + 0.8053 2.6249 0.0060 H 0 0 0 0 0 0 + 2.4208 -2.5566 0.8821 H 0 0 0 0 0 0 + 3.0299 -1.1050 0.1091 H 0 0 0 0 0 0 + 0.9265 -2.9496 -1.1381 H 0 0 0 0 0 0 + 2.7590 -3.6637 -2.6363 H 0 0 0 0 0 0 + 3.1422 -4.0421 -0.9516 H 0 0 0 0 0 0 + 3.9135 -2.6568 -1.7447 H 0 0 0 0 0 0 + 1.3607 -1.6599 -3.2108 H 0 0 0 0 0 0 + 2.4605 -0.5801 -2.3399 H 0 0 0 0 0 0 + 0.7312 -0.5962 -1.9501 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 21 1 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 12 24 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 13 26 1 0 0 0 + 14 15 1 0 0 0 + 14 16 1 0 0 0 + 14 27 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 18 19 1 0 0 0 + 18 20 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 +M END +> <Name> +11-GR92754 + +> <Family> +F.2 + +> <PC_uM> +0.082000 + +> <TG_uM> +0.028000 + +> <RL_uM> +0.320000 + +> <set> +1 + +$$$$ +11-AH10639 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 37 0 0 0 0 0 0 0 0999 V2000 + -3.1400 -0.0102 1.6977 N 0 0 0 0 0 0 + -3.1308 -1.1256 0.9731 C 0 0 0 0 0 0 + -2.0587 -1.6085 0.3539 N 0 0 0 0 0 0 + -0.9206 -0.9291 0.4715 C 0 0 0 0 0 0 + -0.7934 0.2455 1.1937 C 0 0 0 0 0 0 + -1.9812 0.6656 1.7891 C 0 0 0 0 0 0 + 0.1518 -1.4220 -0.1500 N 0 0 0 0 0 0 + 1.3708 -0.7832 -0.0854 C 0 0 0 0 0 0 + 1.4998 0.3959 0.6537 C 0 0 0 0 0 0 + 0.3981 0.9060 1.2843 N 0 0 0 0 0 0 + -2.0110 1.7997 2.5914 N 0 0 0 0 0 0 + -4.2956 -1.8183 0.8605 N 0 0 0 0 0 0 + 2.7108 1.2767 0.8853 C 0 0 0 0 0 0 + 2.9447 2.2747 -0.2502 C 0 0 0 0 0 0 + 3.9920 0.6046 1.3645 C 0 0 0 0 0 0 + 2.4148 -1.5499 -0.8748 C 0 0 0 0 0 0 + 3.2439 -2.4935 -0.0015 C 0 0 0 0 0 0 + 3.2556 -0.7699 -1.8786 C 0 0 0 0 0 0 + -1.3483 2.5408 2.3811 H 0 0 0 0 0 0 + -2.9123 2.0759 2.9648 H 0 0 0 0 0 0 + -4.3249 -2.6699 0.3194 H 0 0 0 0 0 0 + -5.1271 -1.4774 1.3205 H 0 0 0 0 0 0 + 2.4344 1.9113 1.7432 H 0 0 0 0 0 0 + 3.7374 2.9823 0.0166 H 0 0 0 0 0 0 + 2.0368 2.8556 -0.4496 H 0 0 0 0 0 0 + 3.2330 1.7971 -1.1862 H 0 0 0 0 0 0 + 4.6756 1.3541 1.7807 H 0 0 0 0 0 0 + 4.5382 0.1053 0.5659 H 0 0 0 0 0 0 + 3.7833 -0.1218 2.1569 H 0 0 0 0 0 0 + 1.8339 -2.2282 -1.5208 H 0 0 0 0 0 0 + 3.8862 -3.1277 -0.6225 H 0 0 0 0 0 0 + 2.5929 -3.1541 0.5826 H 0 0 0 0 0 0 + 3.8861 -1.9681 0.7048 H 0 0 0 0 0 0 + 3.7343 -1.4602 -2.5833 H 0 0 0 0 0 0 + 4.0610 -0.2035 -1.4139 H 0 0 0 0 0 0 + 2.6345 -0.0844 -2.4647 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 19 1 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 15 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 18 1 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 +M END +> <Name> +11-AH10639 + +> <Family> +F.2 + +> <PC_uM> +0.200000 + +> <TG_uM> +0.033000 + +> <RL_uM> +1.100000 + +> <set> +0 + +$$$$ +11-AH2503 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.6096 -0.0386 1.4586 N 0 0 0 0 0 0 + -2.5669 -1.2118 0.8332 C 0 0 0 0 0 0 + -1.4562 -1.7769 0.3715 N 0 0 0 0 0 0 + -0.3111 -1.1249 0.5498 C 0 0 0 0 0 0 + -0.2159 0.1131 1.1856 C 0 0 0 0 0 0 + -1.4433 0.6120 1.6154 C 0 0 0 0 0 0 + 0.7954 -1.7134 0.0849 N 0 0 0 0 0 0 + 2.0007 -1.0898 0.2432 C 0 0 0 0 0 0 + 2.0939 0.1526 0.8683 C 0 0 0 0 0 0 + 0.9792 0.7600 1.3496 N 0 0 0 0 0 0 + -1.5173 1.8115 2.3132 N 0 0 0 0 0 0 + -3.7391 -1.8783 0.6565 N 0 0 0 0 0 0 + 3.3815 0.9085 1.0658 C 0 0 0 0 0 0 + 3.4365 2.1654 0.2082 C 0 0 0 0 0 0 + 3.1844 -1.8378 -0.3142 C 0 0 0 0 0 0 + 3.5849 -1.3458 -1.6964 C 0 0 0 0 0 0 + -0.8102 2.5137 2.1143 H 0 0 0 0 0 0 + -2.4421 2.1421 2.5647 H 0 0 0 0 0 0 + -3.7447 -2.7718 0.1868 H 0 0 0 0 0 0 + -4.5999 -1.4757 0.9971 H 0 0 0 0 0 0 + 4.2585 0.2915 0.8550 H 0 0 0 0 0 0 + 3.4566 1.1893 2.1236 H 0 0 0 0 0 0 + 4.3859 2.6876 0.3638 H 0 0 0 0 0 0 + 2.6266 2.8576 0.4624 H 0 0 0 0 0 0 + 3.3493 1.9260 -0.8565 H 0 0 0 0 0 0 + 2.9239 -2.9016 -0.3865 H 0 0 0 0 0 0 + 4.0321 -1.7928 0.3772 H 0 0 0 0 0 0 + 4.4110 -1.9487 -2.0866 H 0 0 0 0 0 0 + 3.9127 -0.3026 -1.6746 H 0 0 0 0 0 0 + 2.7485 -1.4200 -2.3998 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 +M END +> <Name> +11-AH2503 + +> <Family> +F.2 + +> <PC_uM> +0.620000 + +> <TG_uM> +1.000000 + +> <RL_uM> +2.200000 + +> <set> +1 + +$$$$ +11-AH2501 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 49 0 0 0 0 0 0 0 0999 V2000 + -4.3710 0.2178 2.3510 N 0 0 0 0 0 0 + -4.4315 -0.8293 1.5328 C 0 0 0 0 0 0 + -3.4657 -1.1809 0.6904 N 0 0 0 0 0 0 + -2.3647 -0.4357 0.6667 C 0 0 0 0 0 0 + -2.1742 0.6897 1.4690 C 0 0 0 0 0 0 + -3.2559 0.9675 2.3013 C 0 0 0 0 0 0 + -1.4022 -0.8099 -0.1819 N 0 0 0 0 0 0 + -0.2475 -0.0827 -0.2460 C 0 0 0 0 0 0 + -0.0635 1.0485 0.5478 C 0 0 0 0 0 0 + -1.0295 1.4387 1.4173 N 0 0 0 0 0 0 + -3.2064 2.0249 3.2015 N 0 0 0 0 0 0 + -5.5571 -1.5918 1.5624 N 0 0 0 0 0 0 + 1.1758 1.9056 0.5269 C 0 0 0 0 0 0 + 0.7809 -0.5986 -1.2220 C 0 0 0 0 0 0 + 2.3072 1.3145 1.3703 C 0 0 0 0 0 0 + 3.5385 2.2222 1.3607 C 0 0 0 0 0 0 + 4.6745 1.6254 2.1910 C 0 0 0 0 0 0 + 5.9006 2.5240 2.1839 C 0 0 0 0 0 0 + 1.4010 -1.9165 -0.7465 C 0 0 0 0 0 0 + 2.4959 -2.3914 -1.7034 C 0 0 0 0 0 0 + 3.1151 -3.7065 -1.2311 C 0 0 0 0 0 0 + 4.2050 -4.1806 -2.1789 C 0 0 0 0 0 0 + -2.6373 2.8285 2.9504 H 0 0 0 0 0 0 + -4.0395 2.2004 3.7519 H 0 0 0 0 0 0 + -5.6377 -2.3948 0.9561 H 0 0 0 0 0 0 + -6.3084 -1.3506 2.1922 H 0 0 0 0 0 0 + 0.9174 2.8967 0.9233 H 0 0 0 0 0 0 + 1.4996 2.0826 -0.5045 H 0 0 0 0 0 0 + 1.5687 0.1368 -1.4066 H 0 0 0 0 0 0 + 0.2845 -0.7544 -2.1885 H 0 0 0 0 0 0 + 2.5860 0.3254 0.9914 H 0 0 0 0 0 0 + 1.9634 1.1708 2.4026 H 0 0 0 0 0 0 + 3.2712 3.2089 1.7581 H 0 0 0 0 0 0 + 3.8773 2.3700 0.3280 H 0 0 0 0 0 0 + 4.9481 0.6407 1.7944 H 0 0 0 0 0 0 + 4.3425 1.4780 3.2252 H 0 0 0 0 0 0 + 6.7009 2.0779 2.7825 H 0 0 0 0 0 0 + 5.6688 3.5073 2.6054 H 0 0 0 0 0 0 + 6.2769 2.6662 1.1658 H 0 0 0 0 0 0 + 0.6238 -2.6872 -0.6682 H 0 0 0 0 0 0 + 1.8213 -1.7932 0.2590 H 0 0 0 0 0 0 + 3.2767 -1.6246 -1.7776 H 0 0 0 0 0 0 + 2.0746 -2.5225 -2.7076 H 0 0 0 0 0 0 + 2.3401 -4.4784 -1.1591 H 0 0 0 0 0 0 + 3.5405 -3.5792 -0.2288 H 0 0 0 0 0 0 + 4.6337 -5.1225 -1.8227 H 0 0 0 0 0 0 + 5.0124 -3.4445 -2.2479 H 0 0 0 0 0 0 + 3.8054 -4.3479 -3.1841 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 15 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 19 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 20 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 21 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 46 1 0 0 0 + 22 47 1 0 0 0 + 22 48 1 0 0 0 +M END +> <Name> +11-AH2501 + +> <Family> +F.2 + +> <PC_uM> +1.500000 + +> <TG_uM> +0.170000 + +> <RL_uM> +0.610000 + +> <set> +2 + +$$$$ +11-AH2504 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -3.6414 0.0335 2.3260 N 0 0 0 0 0 0 + -3.9402 -0.9866 1.5264 C 0 0 0 0 0 0 + -3.1099 -1.5037 0.6269 N 0 0 0 0 0 0 + -1.9006 -0.9629 0.5193 C 0 0 0 0 0 0 + -1.4581 0.1078 1.3005 C 0 0 0 0 0 0 + -2.4082 0.5574 2.2134 C 0 0 0 0 0 0 + -1.0858 -1.4925 -0.3989 N 0 0 0 0 0 0 + 0.1669 -0.9704 -0.5540 C 0 0 0 0 0 0 + 0.6134 0.0840 0.2473 C 0 0 0 0 0 0 + -0.2049 0.6425 1.1737 N 0 0 0 0 0 0 + -2.1468 1.6504 3.0304 N 0 0 0 0 0 0 + -5.1797 -1.5350 1.6356 N 0 0 0 0 0 0 + 1.9493 0.6894 0.1611 C 0 0 0 0 0 0 + 1.0542 -1.5919 -1.6102 C 0 0 0 0 0 0 + 3.1047 0.0306 0.6388 C 0 0 0 0 0 0 + 4.3552 0.6499 0.5220 C 0 0 0 0 0 0 + 4.4680 1.9168 -0.0557 C 0 0 0 0 0 0 + 3.3357 2.5785 -0.5175 C 0 0 0 0 0 0 + 2.0859 1.9707 -0.4070 C 0 0 0 0 0 0 + 2.9042 -1.2045 1.2054 O 0 0 0 0 0 0 + 4.0513 -1.8950 1.6969 C 0 0 0 0 0 0 + 0.3136 -2.4524 -2.6277 C 0 0 0 0 0 0 + -1.1801 1.8191 3.2943 H 0 0 0 0 0 0 + -2.8624 1.9058 3.7016 H 0 0 0 0 0 0 + -5.4415 -2.3099 1.0439 H 0 0 0 0 0 0 + -5.8339 -1.1635 2.3088 H 0 0 0 0 0 0 + 1.8125 -2.2085 -1.1154 H 0 0 0 0 0 0 + 1.5710 -0.7983 -2.1622 H 0 0 0 0 0 0 + 5.2682 0.1767 0.8737 H 0 0 0 0 0 0 + 5.4456 2.3890 -0.1402 H 0 0 0 0 0 0 + 3.4240 3.5679 -0.9628 H 0 0 0 0 0 0 + 1.2068 2.5025 -0.7712 H 0 0 0 0 0 0 + 3.7121 -2.8509 2.1075 H 0 0 0 0 0 0 + 4.5304 -1.3355 2.5068 H 0 0 0 0 0 0 + 4.7566 -2.1114 0.8880 H 0 0 0 0 0 0 + 1.0139 -2.8361 -3.3767 H 0 0 0 0 0 0 + -0.4577 -1.8749 -3.1484 H 0 0 0 0 0 0 + -0.1680 -3.3117 -2.1490 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 14 22 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 17 30 1 0 0 0 + 18 19 2 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +11-AH2504 + +> <Family> +F.2 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.018000 + +> <RL_uM> +0.410000 + +> <set> +2 + +$$$$ +11-AH2497 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 56 59 0 0 0 0 0 0 0 0999 V2000 + -4.0936 0.3748 0.1455 N 0 0 0 0 0 0 + -3.9155 -0.7824 -0.4855 C 0 0 0 0 0 0 + -2.7317 -1.3507 -0.6908 N 0 0 0 0 0 0 + -1.6549 -0.7190 -0.2337 C 0 0 0 0 0 0 + -1.7007 0.5032 0.4349 C 0 0 0 0 0 0 + -2.9910 1.0060 0.5853 C 0 0 0 0 0 0 + -0.4752 -1.3124 -0.4367 N 0 0 0 0 0 0 + 0.6663 -0.7158 0.0193 C 0 0 0 0 0 0 + 0.6220 0.5224 0.6610 C 0 0 0 0 0 0 + -0.5708 1.1315 0.8817 N 0 0 0 0 0 0 + -3.2167 2.1844 1.2855 N 0 0 0 0 0 0 + -5.0188 -1.4285 -0.9480 N 0 0 0 0 0 0 + 1.8314 1.2819 1.1469 C 0 0 0 0 0 0 + 1.9411 -1.4818 -0.2513 C 0 0 0 0 0 0 + 2.4241 2.3225 0.1693 C 0 0 0 0 0 0 + 1.9293 -2.9318 0.2869 C 0 0 0 0 0 0 + 2.9603 1.7072 -1.1333 C 0 0 0 0 0 0 + 3.5765 2.7636 -2.0497 C 0 0 0 0 0 0 + 2.6000 3.8991 -2.3359 C 0 0 0 0 0 0 + 2.0770 4.5220 -1.0460 C 0 0 0 0 0 0 + 1.4478 3.4720 -0.1324 C 0 0 0 0 0 0 + 3.2027 -3.6847 -0.1435 C 0 0 0 0 0 0 + 4.4504 -3.2519 0.6265 C 0 0 0 0 0 0 + 4.2440 -3.3355 2.1352 C 0 0 0 0 0 0 + 3.0056 -2.5649 2.5794 C 0 0 0 0 0 0 + 1.7625 -3.0133 1.8152 C 0 0 0 0 0 0 + -2.4791 2.8826 1.2819 H 0 0 0 0 0 0 + -4.1733 2.5172 1.3343 H 0 0 0 0 0 0 + -4.9214 -2.3077 -1.4352 H 0 0 0 0 0 0 + -5.9316 -1.0194 -0.8107 H 0 0 0 0 0 0 + 2.6161 0.5941 1.4744 H 0 0 0 0 0 0 + 1.5384 1.8076 2.0665 H 0 0 0 0 0 0 + 2.8145 -0.9559 0.1339 H 0 0 0 0 0 0 + 2.0695 -1.5064 -1.3415 H 0 0 0 0 0 0 + 3.2851 2.7656 0.6896 H 0 0 0 0 0 0 + 1.0763 -3.4533 -0.1680 H 0 0 0 0 0 0 + 2.1526 1.2043 -1.6775 H 0 0 0 0 0 0 + 3.7207 0.9517 -0.9055 H 0 0 0 0 0 0 + 3.8860 2.2973 -2.9918 H 0 0 0 0 0 0 + 4.4818 3.1687 -1.5819 H 0 0 0 0 0 0 + 1.7568 3.5157 -2.9243 H 0 0 0 0 0 0 + 3.0919 4.6663 -2.9445 H 0 0 0 0 0 0 + 1.3367 5.2942 -1.2839 H 0 0 0 0 0 0 + 2.8999 5.0193 -0.5183 H 0 0 0 0 0 0 + 1.1329 3.9499 0.8031 H 0 0 0 0 0 0 + 0.5436 3.0874 -0.6182 H 0 0 0 0 0 0 + 3.3738 -3.5587 -1.2196 H 0 0 0 0 0 0 + 3.0471 -4.7591 0.0201 H 0 0 0 0 0 0 + 4.7238 -2.2269 0.3499 H 0 0 0 0 0 0 + 5.2957 -3.8873 0.3387 H 0 0 0 0 0 0 + 5.1275 -2.9428 2.6518 H 0 0 0 0 0 0 + 4.1430 -4.3868 2.4314 H 0 0 0 0 0 0 + 3.1700 -1.4923 2.4343 H 0 0 0 0 0 0 + 2.8476 -2.7141 3.6534 H 0 0 0 0 0 0 + 1.5465 -4.0559 2.0851 H 0 0 0 0 0 0 + 0.8973 -2.4297 2.1469 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 15 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 16 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 17 1 0 0 0 + 15 21 1 0 0 0 + 15 35 1 0 0 0 + 16 22 1 0 0 0 + 16 26 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 18 40 1 0 0 0 + 19 20 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 45 1 0 0 0 + 21 46 1 0 0 0 + 22 23 1 0 0 0 + 22 47 1 0 0 0 + 22 48 1 0 0 0 + 23 24 1 0 0 0 + 23 49 1 0 0 0 + 23 50 1 0 0 0 + 24 25 1 0 0 0 + 24 51 1 0 0 0 + 24 52 1 0 0 0 + 25 26 1 0 0 0 + 25 53 1 0 0 0 + 25 54 1 0 0 0 + 26 55 1 0 0 0 + 26 56 1 0 0 0 +M END +> <Name> +11-AH2497 + +> <Family> +F.2 + +> <PC_uM> +>5 + +> <TG_uM> +0.460000 + +> <RL_uM> +>5 + +> <set> +0 + +$$$$ +11-AH2498 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 55 0 0 0 0 0 0 0 0999 V2000 + -4.8356 0.2975 2.5158 N 0 0 0 0 0 0 + -4.9174 -0.7232 1.6669 C 0 0 0 0 0 0 + -3.9924 -1.0224 0.7611 N 0 0 0 0 0 0 + -2.9124 -0.2489 0.7018 C 0 0 0 0 0 0 + -2.7035 0.8542 1.5300 C 0 0 0 0 0 0 + -3.7430 1.0766 2.4302 C 0 0 0 0 0 0 + -1.9913 -0.5705 -0.2114 N 0 0 0 0 0 0 + -0.8606 0.1890 -0.3161 C 0 0 0 0 0 0 + -0.6585 1.2982 0.5041 C 0 0 0 0 0 0 + -1.5822 1.6341 1.4396 N 0 0 0 0 0 0 + -3.6682 2.1052 3.3617 N 0 0 0 0 0 0 + -6.0212 -1.5153 1.7331 N 0 0 0 0 0 0 + 0.5546 2.1906 0.4393 C 0 0 0 0 0 0 + 1.7615 1.5954 1.1677 C 0 0 0 0 0 0 + 2.9598 2.5455 1.1271 C 0 0 0 0 0 0 + 4.1743 1.9373 1.8302 C 0 0 0 0 0 0 + 5.3705 2.8877 1.7955 C 0 0 0 0 0 0 + 6.5787 2.2879 2.4964 C 0 0 0 0 0 0 + 0.1245 -0.2708 -1.3620 C 0 0 0 0 0 0 + 0.8160 -1.5738 -0.9479 C 0 0 0 0 0 0 + 1.8914 -1.9788 -1.9573 C 0 0 0 0 0 0 + 2.5978 -3.2661 -1.5293 C 0 0 0 0 0 0 + 3.6787 -3.6667 -2.5326 C 0 0 0 0 0 0 + 4.3967 -4.9354 -2.1013 C 0 0 0 0 0 0 + -3.1382 2.9330 3.1039 H 0 0 0 0 0 0 + -4.4732 2.2392 3.9633 H 0 0 0 0 0 0 + -6.1143 -2.3021 1.1079 H 0 0 0 0 0 0 + -6.7406 -1.3149 2.4123 H 0 0 0 0 0 0 + 0.3001 3.1532 0.9026 H 0 0 0 0 0 0 + 0.7962 2.4262 -0.6032 H 0 0 0 0 0 0 + 2.0459 0.6405 0.7139 H 0 0 0 0 0 0 + 1.4963 1.3815 2.2107 H 0 0 0 0 0 0 + 2.6924 3.4938 1.6089 H 0 0 0 0 0 0 + 3.2149 2.7711 0.0845 H 0 0 0 0 0 0 + 4.4433 0.9906 1.3458 H 0 0 0 0 0 0 + 3.9183 1.7067 2.8714 H 0 0 0 0 0 0 + 5.1076 3.8351 2.2800 H 0 0 0 0 0 0 + 5.6344 3.1170 0.7565 H 0 0 0 0 0 0 + 7.4221 2.9845 2.4617 H 0 0 0 0 0 0 + 6.8884 1.3550 2.0145 H 0 0 0 0 0 0 + 6.3574 2.0753 3.5473 H 0 0 0 0 0 0 + 0.8724 0.4976 -1.5770 H 0 0 0 0 0 0 + -0.4215 -0.4280 -2.3011 H 0 0 0 0 0 0 + 0.0740 -2.3777 -0.8608 H 0 0 0 0 0 0 + 1.2702 -1.4602 0.0439 H 0 0 0 0 0 0 + 2.6281 -1.1720 -2.0521 H 0 0 0 0 0 0 + 1.4348 -2.1183 -2.9448 H 0 0 0 0 0 0 + 1.8635 -4.0757 -1.4368 H 0 0 0 0 0 0 + 3.0494 -3.1253 -0.5396 H 0 0 0 0 0 0 + 4.4106 -2.8568 -2.6350 H 0 0 0 0 0 0 + 3.2292 -3.8252 -3.5198 H 0 0 0 0 0 0 + 5.1619 -5.2059 -2.8355 H 0 0 0 0 0 0 + 3.6973 -5.7728 -2.0154 H 0 0 0 0 0 0 + 4.8890 -4.7977 -1.1334 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 39 1 0 0 0 + 18 40 1 0 0 0 + 18 41 1 0 0 0 + 19 20 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 22 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 22 48 1 0 0 0 + 22 49 1 0 0 0 + 23 24 1 0 0 0 + 23 50 1 0 0 0 + 23 51 1 0 0 0 + 24 52 1 0 0 0 + 24 53 1 0 0 0 + 24 54 1 0 0 0 +M END +> <Name> +11-AH2498 + +> <Family> +F.2 + +> <PC_uM> +>5 + +> <TG_uM> +46.000000 + +> <RL_uM> +>5 + +> <set> +0 + +$$$$ +12-4b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 51 0 0 0 0 0 0 0 0999 V2000 + -2.5097 -2.6045 2.4388 N 0 0 0 0 0 0 + -2.1941 -3.5352 3.3355 C 0 0 0 0 0 0 + -0.9514 -3.8877 3.6478 N 0 0 0 0 0 0 + 0.0428 -3.2677 3.0202 C 0 0 0 0 0 0 + -0.1498 -2.2692 2.0582 C 0 0 0 0 0 0 + -1.4911 -1.9786 1.8229 C 0 0 0 0 0 0 + 1.2849 -3.6421 3.3471 N 0 0 0 0 0 0 + 2.3207 -3.0206 2.7219 C 0 0 0 0 0 0 + 2.1493 -2.0241 1.7751 C 0 0 0 0 0 0 + 0.8944 -1.6430 1.4275 N 0 0 0 0 0 0 + 3.3801 -1.4068 1.1207 C 0 0 0 0 0 0 + -1.8565 -1.0477 0.8589 N 0 0 0 0 0 0 + -3.2129 -4.1706 3.9741 N 0 0 0 0 0 0 + 3.1479 -0.1672 0.3132 N 0 0 0 0 0 0 + 3.0191 -0.3322 -1.0940 C 0 0 0 0 0 0 + 3.4677 0.6022 -2.0562 C 0 0 0 0 0 0 + 4.3302 1.9704 0.7120 C 0 0 0 0 0 0 + 3.3620 1.0179 1.0671 C 0 0 0 0 0 0 + 4.5491 3.1035 1.5207 C 0 0 0 0 0 0 + 3.8058 3.3081 2.6788 C 0 0 0 0 0 0 + 2.8336 2.3859 3.0367 C 0 0 0 0 0 0 + 2.6174 1.2581 2.2394 C 0 0 0 0 0 0 + 2.3547 -1.4778 -1.6007 C 0 0 0 0 0 0 + 2.1319 -1.6950 -2.9648 C 0 0 0 0 0 0 + 2.5583 -0.7584 -3.8860 C 0 0 0 0 0 0 + 3.2134 0.3802 -3.4345 C 0 0 0 0 0 0 + 4.2351 1.8714 -1.7528 C 0 0 0 0 0 0 + 5.1461 1.8006 -0.5377 C 0 0 0 0 0 0 + 3.3117 -3.3586 3.0147 H 0 0 0 0 0 0 + 3.8649 -2.1767 0.5045 H 0 0 0 0 0 0 + 4.1112 -1.1896 1.9137 H 0 0 0 0 0 0 + -1.1983 -0.3006 0.6555 H 0 0 0 0 0 0 + -2.8441 -0.8442 0.7593 H 0 0 0 0 0 0 + -3.0110 -4.8830 4.6600 H 0 0 0 0 0 0 + -4.1684 -3.9260 3.7590 H 0 0 0 0 0 0 + 5.3041 3.8394 1.2451 H 0 0 0 0 0 0 + 3.9814 4.1882 3.2944 H 0 0 0 0 0 0 + 2.2375 2.5395 3.9341 H 0 0 0 0 0 0 + 1.8298 0.5735 2.5437 H 0 0 0 0 0 0 + 1.9524 -2.2335 -0.9302 H 0 0 0 0 0 0 + 1.6095 -2.5910 -3.2946 H 0 0 0 0 0 0 + 2.3834 -0.9086 -4.9491 H 0 0 0 0 0 0 + 3.5457 1.1094 -4.1747 H 0 0 0 0 0 0 + 3.5205 2.7008 -1.6703 H 0 0 0 0 0 0 + 4.8820 2.0967 -2.6117 H 0 0 0 0 0 0 + 5.7142 0.8631 -0.4967 H 0 0 0 0 0 0 + 5.8870 2.6068 -0.6073 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 17 28 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 + 27 28 1 0 0 0 + 27 44 1 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 +M END +> <Name> +12-4b + +> <Family> +F.2 + +> <PC_uM> +1.400000 + +> <TG_uM> +0.910000 + +> <RL_uM> +5.100000 + +> <set> +0 + +$$$$ +12-4d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 46 0 0 0 0 0 0 0 0999 V2000 + -2.4859 -1.8495 2.7028 N 0 0 0 0 0 0 + -2.5253 -3.1730 2.8315 C 0 0 0 0 0 0 + -1.4725 -3.9733 2.6981 N 0 0 0 0 0 0 + -0.3018 -3.4115 2.4142 C 0 0 0 0 0 0 + -0.1217 -2.0327 2.2537 C 0 0 0 0 0 0 + -1.2909 -1.2970 2.4289 C 0 0 0 0 0 0 + 0.7443 -4.2360 2.2847 N 0 0 0 0 0 0 + 1.9540 -3.6869 1.9917 C 0 0 0 0 0 0 + 2.1461 -2.3274 1.8146 C 0 0 0 0 0 0 + 1.0982 -1.4785 1.9650 N 0 0 0 0 0 0 + 3.5392 -1.7884 1.5315 C 0 0 0 0 0 0 + -1.2944 0.0812 2.2546 N 0 0 0 0 0 0 + -3.7250 -3.7459 3.1177 N 0 0 0 0 0 0 + 3.5430 -0.5966 0.6526 N 0 0 0 0 0 0 + 3.5351 -0.7580 -0.7482 C 0 0 0 0 0 0 + 3.6308 0.3940 -1.5545 C 0 0 0 0 0 0 + 3.6423 1.8016 0.3407 C 0 0 0 0 0 0 + 3.5415 0.6976 1.2111 C 0 0 0 0 0 0 + 3.6618 3.1181 0.8151 C 0 0 0 0 0 0 + 3.5681 3.3641 2.1802 C 0 0 0 0 0 0 + 3.4503 2.2948 3.0618 C 0 0 0 0 0 0 + 3.4347 0.9778 2.5819 C 0 0 0 0 0 0 + 3.4315 -1.9912 -1.4098 C 0 0 0 0 0 0 + 3.4348 -2.0704 -2.8093 C 0 0 0 0 0 0 + 3.5400 -0.9172 -3.5799 C 0 0 0 0 0 0 + 3.6378 0.3193 -2.9518 C 0 0 0 0 0 0 + 3.7290 1.6649 -1.0289 O 0 0 0 0 0 0 + 2.7761 -4.3927 1.9043 H 0 0 0 0 0 0 + 4.1621 -2.5766 1.0894 H 0 0 0 0 0 0 + 4.0332 -1.5896 2.4895 H 0 0 0 0 0 0 + -0.4270 0.5795 2.4326 H 0 0 0 0 0 0 + -2.1631 0.5708 2.4349 H 0 0 0 0 0 0 + -3.7930 -4.7477 3.2216 H 0 0 0 0 0 0 + -4.5440 -3.1653 3.2244 H 0 0 0 0 0 0 + 3.7461 3.9497 0.1189 H 0 0 0 0 0 0 + 3.5798 4.3855 2.5555 H 0 0 0 0 0 0 + 3.3649 2.4802 4.1316 H 0 0 0 0 0 0 + 3.3173 0.1897 3.3205 H 0 0 0 0 0 0 + 3.3378 -2.9284 -0.8688 H 0 0 0 0 0 0 + 3.3529 -3.0417 -3.2952 H 0 0 0 0 0 0 + 3.5430 -0.9820 -4.6662 H 0 0 0 0 0 0 + 3.7171 1.2256 -3.5483 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 17 27 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 +M END +> <Name> +12-4d + +> <Family> +F.2 + +> <PC_uM> +3.400000 + +> <TG_uM> +2.200000 + +> <RL_uM> +13.000000 + +> <set> +2 + +$$$$ +12-4g + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -3.5846 -2.0155 3.0483 N 0 0 0 0 0 0 + -3.5740 -3.2890 2.6622 C 0 0 0 0 0 0 + -2.4801 -3.9635 2.3254 N 0 0 0 0 0 0 + -1.3176 -3.3225 2.3830 C 0 0 0 0 0 0 + -1.1861 -1.9843 2.7746 C 0 0 0 0 0 0 + -2.4007 -1.3784 3.0874 C 0 0 0 0 0 0 + -0.2314 -4.0258 2.0439 N 0 0 0 0 0 0 + 0.9720 -3.3943 2.0860 C 0 0 0 0 0 0 + 1.1193 -2.0716 2.4668 C 0 0 0 0 0 0 + 0.0283 -1.3489 2.8281 N 0 0 0 0 0 0 + 2.4921 -1.4219 2.4914 C 0 0 0 0 0 0 + -2.4444 -0.0645 3.5381 N 0 0 0 0 0 0 + -4.7637 -3.9459 2.6103 N 0 0 0 0 0 0 + 2.6515 -0.3747 1.4462 N 0 0 0 0 0 0 + 2.6111 -0.7945 0.0938 C 0 0 0 0 0 0 + 1.9631 -0.0024 -0.8720 C 0 0 0 0 0 0 + 2.1636 1.4796 3.0125 C 0 0 0 0 0 0 + 2.8273 0.9593 1.8897 C 0 0 0 0 0 0 + 2.3537 2.8038 3.4264 C 0 0 0 0 0 0 + 3.2129 3.6409 2.7222 C 0 0 0 0 0 0 + 3.8810 3.1545 1.6038 C 0 0 0 0 0 0 + 3.6876 1.8306 1.1945 C 0 0 0 0 0 0 + 3.1928 -1.9940 -0.3469 C 0 0 0 0 0 0 + 3.1216 -2.3893 -1.6886 C 0 0 0 0 0 0 + 2.4685 -1.5892 -2.6204 C 0 0 0 0 0 0 + 1.8903 -0.3923 -2.2130 C 0 0 0 0 0 0 + 1.8257 -4.0015 1.7962 H 0 0 0 0 0 0 + 3.2778 -2.1801 2.3911 H 0 0 0 0 0 0 + 2.6509 -1.0253 3.5023 H 0 0 0 0 0 0 + -1.7175 0.5663 3.2131 H 0 0 0 0 0 0 + -3.3607 0.3326 3.7119 H 0 0 0 0 0 0 + -4.7928 -4.9141 2.3255 H 0 0 0 0 0 0 + -5.6139 -3.4623 2.8601 H 0 0 0 0 0 0 + 1.4839 0.9308 -0.5803 H 0 0 0 0 0 0 + 1.4567 0.8735 3.5753 H 0 0 0 0 0 0 + 1.8195 3.1801 4.2971 H 0 0 0 0 0 0 + 3.3575 4.6712 3.0412 H 0 0 0 0 0 0 + 4.5552 3.8017 1.0459 H 0 0 0 0 0 0 + 4.2380 1.4770 0.3237 H 0 0 0 0 0 0 + 3.7440 -2.6385 0.3340 H 0 0 0 0 0 0 + 3.5845 -3.3230 -2.0036 H 0 0 0 0 0 0 + 2.4153 -1.8953 -3.6634 H 0 0 0 0 0 0 + 1.3768 0.2403 -2.9347 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 26 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 17 35 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 +M END +> <Name> +12-4g + +> <Family> +F.2 + +> <PC_uM> +4.900000 + +> <TG_uM> +1.300000 + +> <RL_uM> +4.000000 + +> <set> +0 + +$$$$ +12-4c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 48 0 0 0 0 0 0 0 0999 V2000 + -2.5029 -1.9713 2.6431 N 0 0 0 0 0 0 + -2.4620 -3.2670 2.9419 C 0 0 0 0 0 0 + -1.3620 -4.0121 2.9077 N 0 0 0 0 0 0 + -0.2272 -3.4218 2.5462 C 0 0 0 0 0 0 + -0.1309 -2.0675 2.2057 C 0 0 0 0 0 0 + -1.3431 -1.3874 2.2928 C 0 0 0 0 0 0 + 0.8670 -4.1914 2.5198 N 0 0 0 0 0 0 + 2.0415 -3.6131 2.1511 C 0 0 0 0 0 0 + 2.1520 -2.2790 1.7964 C 0 0 0 0 0 0 + 1.0537 -1.4836 1.8380 N 0 0 0 0 0 0 + 3.5166 -1.7115 1.4318 C 0 0 0 0 0 0 + -1.4307 -0.0456 1.9444 N 0 0 0 0 0 0 + -3.6255 -3.8697 3.3059 N 0 0 0 0 0 0 + 3.4651 -0.5011 0.5696 N 0 0 0 0 0 0 + 3.4238 -0.6789 -0.8354 C 0 0 0 0 0 0 + 3.6297 0.4347 -1.6745 C 0 0 0 0 0 0 + 3.7226 1.9158 0.3930 C 0 0 0 0 0 0 + 3.5090 0.7723 1.1887 C 0 0 0 0 0 0 + 3.7843 3.1991 0.9708 C 0 0 0 0 0 0 + 3.6142 3.3680 2.3398 C 0 0 0 0 0 0 + 3.3795 2.2573 3.1381 C 0 0 0 0 0 0 + 3.3254 0.9791 2.5681 C 0 0 0 0 0 0 + 3.1661 -1.9124 -1.4612 C 0 0 0 0 0 0 + 3.1323 -2.0405 -2.8556 C 0 0 0 0 0 0 + 3.3533 -0.9344 -3.6640 C 0 0 0 0 0 0 + 3.6020 0.3000 -3.0763 C 0 0 0 0 0 0 + 3.9327 1.7935 -1.0952 C 0 0 0 0 0 0 + 2.9054 -4.2730 2.1511 H 0 0 0 0 0 0 + 4.1165 -2.4887 0.9396 H 0 0 0 0 0 0 + 4.0721 -1.5200 2.3584 H 0 0 0 0 0 0 + -0.5953 0.5226 2.0535 H 0 0 0 0 0 0 + -2.3277 0.4095 2.0675 H 0 0 0 0 0 0 + -3.6330 -4.8514 3.5406 H 0 0 0 0 0 0 + -4.4783 -3.3304 3.3408 H 0 0 0 0 0 0 + 3.9659 4.0730 0.3456 H 0 0 0 0 0 0 + 3.6589 4.3619 2.7805 H 0 0 0 0 0 0 + 3.2316 2.3784 4.2099 H 0 0 0 0 0 0 + 3.1093 0.1562 3.2446 H 0 0 0 0 0 0 + 2.9678 -2.8150 -0.8899 H 0 0 0 0 0 0 + 2.9293 -3.0113 -3.3050 H 0 0 0 0 0 0 + 3.3302 -1.0322 -4.7476 H 0 0 0 0 0 0 + 3.7774 1.1668 -3.7131 H 0 0 0 0 0 0 + 3.2888 2.5296 -1.5937 H 0 0 0 0 0 0 + 4.9791 2.0377 -1.3173 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 17 27 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 + 27 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +12-4c + +> <Family> +F.2 + +> <PC_uM> +0.042000 + +> <TG_uM> +0.029000 + +> <RL_uM> +0.027000 + +> <set> +1 + +$$$$ +12-4e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 46 0 0 0 0 0 0 0 0999 V2000 + -2.4976 -2.0501 2.3927 N 0 0 0 0 0 0 + -2.3898 -3.2644 2.9254 C 0 0 0 0 0 0 + -1.2506 -3.9409 3.0297 N 0 0 0 0 0 0 + -0.1452 -3.3646 2.5684 C 0 0 0 0 0 0 + -0.1180 -2.0919 1.9851 C 0 0 0 0 0 0 + -1.3670 -1.4769 1.9429 C 0 0 0 0 0 0 + 0.9890 -4.0647 2.6859 N 0 0 0 0 0 0 + 2.1361 -3.4977 2.2258 C 0 0 0 0 0 0 + 2.1803 -2.2431 1.6413 C 0 0 0 0 0 0 + 1.0387 -1.5202 1.5204 N 0 0 0 0 0 0 + 3.5217 -1.6862 1.1806 C 0 0 0 0 0 0 + -1.5238 -0.2289 1.3532 N 0 0 0 0 0 0 + -3.5223 -3.8539 3.3939 N 0 0 0 0 0 0 + 3.4379 -0.4415 0.3654 N 0 0 0 0 0 0 + 3.3543 -0.5927 -1.0468 C 0 0 0 0 0 0 + 3.6925 0.4617 -1.9213 C 0 0 0 0 0 0 + 3.9103 1.9844 0.3798 C 0 0 0 0 0 0 + 3.5531 0.7980 1.0542 C 0 0 0 0 0 0 + 4.0153 3.2072 1.0700 C 0 0 0 0 0 0 + 3.7582 3.2827 2.4342 C 0 0 0 0 0 0 + 3.3911 2.1350 3.1179 C 0 0 0 0 0 0 + 3.2881 0.9162 2.4365 C 0 0 0 0 0 0 + 2.9043 -1.7886 -1.6483 C 0 0 0 0 0 0 + 2.8141 -1.9405 -3.0373 C 0 0 0 0 0 0 + 3.1659 -0.8939 -3.8741 C 0 0 0 0 0 0 + 3.6023 0.3032 -3.3177 C 0 0 0 0 0 0 + 4.2995 2.0365 -1.3561 S 0 0 0 0 0 0 + 3.0347 -4.0975 2.3464 H 0 0 0 0 0 0 + 4.0572 -2.4647 0.6198 H 0 0 0 0 0 0 + 4.1558 -1.5290 2.0633 H 0 0 0 0 0 0 + -0.7238 0.3976 1.3635 H 0 0 0 0 0 0 + -2.4468 0.1884 1.3898 H 0 0 0 0 0 0 + -3.4777 -4.7755 3.8034 H 0 0 0 0 0 0 + -4.4044 -3.3673 3.3287 H 0 0 0 0 0 0 + 4.3013 4.1170 0.5436 H 0 0 0 0 0 0 + 3.8400 4.2332 2.9569 H 0 0 0 0 0 0 + 3.1753 2.1799 4.1842 H 0 0 0 0 0 0 + 2.9646 0.0637 3.0287 H 0 0 0 0 0 0 + 2.5851 -2.6407 -1.0539 H 0 0 0 0 0 0 + 2.4609 -2.8807 -3.4581 H 0 0 0 0 0 0 + 3.0981 -1.0051 -4.9542 H 0 0 0 0 0 0 + 3.8754 1.1189 -3.9862 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 17 27 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 +M END +> <Name> +12-4e + +> <Family> +F.2 + +> <PC_uM> +0.120000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.200000 + +> <set> +0 + +$$$$ +12-4f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 45 0 0 0 0 0 0 0 0999 V2000 + -4.0240 0.3718 1.7708 N 0 0 0 0 0 0 + -4.3013 -0.0766 0.5494 C 0 0 0 0 0 0 + -3.4413 -0.0785 -0.4640 N 0 0 0 0 0 0 + -2.2228 0.4035 -0.2410 C 0 0 0 0 0 0 + -1.8002 0.9034 0.9966 C 0 0 0 0 0 0 + -2.7820 0.8414 1.9824 C 0 0 0 0 0 0 + -1.3774 0.4009 -1.2780 N 0 0 0 0 0 0 + -0.1231 0.8880 -1.0789 C 0 0 0 0 0 0 + 0.3112 1.3791 0.1398 C 0 0 0 0 0 0 + -0.5355 1.3963 1.1996 N 0 0 0 0 0 0 + 1.7028 1.9244 0.3225 C 0 0 0 0 0 0 + -2.5429 1.3461 3.2549 N 0 0 0 0 0 0 + -5.5507 -0.5630 0.3221 N 0 0 0 0 0 0 + 2.7238 0.8910 0.1568 N 0 0 0 0 0 0 + 3.0453 -0.0531 1.1187 C 0 0 0 0 0 0 + 4.0751 -0.8375 0.5963 C 0 0 0 0 0 0 + 4.3793 -0.3395 -0.7086 C 0 0 0 0 0 0 + 3.5309 0.7420 -0.9593 C 0 0 0 0 0 0 + 5.3129 -0.7181 -1.6981 C 0 0 0 0 0 0 + 5.3737 -0.0105 -2.9022 C 0 0 0 0 0 0 + 4.5218 1.0640 -3.1308 C 0 0 0 0 0 0 + 3.5885 1.4595 -2.1677 C 0 0 0 0 0 0 + 2.5151 -0.2841 2.4001 C 0 0 0 0 0 0 + 3.0465 -1.3327 3.1567 C 0 0 0 0 0 0 + 4.0721 -2.1272 2.6563 C 0 0 0 0 0 0 + 4.5939 -1.8907 1.3806 C 0 0 0 0 0 0 + 0.5252 0.8695 -1.9504 H 0 0 0 0 0 0 + 1.8284 2.3452 1.3270 H 0 0 0 0 0 0 + 1.8897 2.7362 -0.3867 H 0 0 0 0 0 0 + -1.5865 1.3221 3.5973 H 0 0 0 0 0 0 + -3.2830 1.2379 3.9393 H 0 0 0 0 0 0 + -5.7976 -0.9094 -0.5933 H 0 0 0 0 0 0 + -6.2282 -0.5717 1.0704 H 0 0 0 0 0 0 + 5.9856 -1.5563 -1.5285 H 0 0 0 0 0 0 + 6.0942 -0.3038 -3.6641 H 0 0 0 0 0 0 + 4.5810 1.6070 -4.0736 H 0 0 0 0 0 0 + 2.9319 2.3026 -2.3678 H 0 0 0 0 0 0 + 1.7115 0.3271 2.8044 H 0 0 0 0 0 0 + 2.6497 -1.5291 4.1523 H 0 0 0 0 0 0 + 4.4735 -2.9395 3.2604 H 0 0 0 0 0 0 + 5.3972 -2.5177 0.9993 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 25 1 0 0 0 + 24 39 1 0 0 0 + 25 26 2 0 0 0 + 25 40 1 0 0 0 + 26 41 1 0 0 0 +M END +> <Name> +12-4f + +> <Family> +F.2 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.012000 + +> <RL_uM> +0.055000 + +> <set> +1 + +$$$$ +12-4a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 49 0 0 0 0 0 0 0 0999 V2000 + -4.2776 1.5841 1.1457 N 0 0 0 0 0 0 + -4.5299 0.4538 0.4911 C 0 0 0 0 0 0 + -3.5962 -0.3724 0.0310 N 0 0 0 0 0 0 + -2.3249 -0.0439 0.2377 C 0 0 0 0 0 0 + -1.9215 1.1128 0.9127 C 0 0 0 0 0 0 + -2.9862 1.8920 1.3586 C 0 0 0 0 0 0 + -1.4013 -0.8851 -0.2379 N 0 0 0 0 0 0 + -0.0906 -0.5729 -0.0412 C 0 0 0 0 0 0 + 0.3310 0.5658 0.6243 C 0 0 0 0 0 0 + -0.6000 1.4264 1.1130 N 0 0 0 0 0 0 + 1.7901 0.9322 0.8526 C 0 0 0 0 0 0 + -2.7587 3.1017 2.0035 N 0 0 0 0 0 0 + -5.8315 0.1233 0.2768 N 0 0 0 0 0 0 + 2.8344 -0.0057 0.3437 N 0 0 0 0 0 0 + 3.3214 -0.9469 1.2968 C 0 0 0 0 0 0 + 4.6854 -1.2491 1.4865 C 0 0 0 0 0 0 + 4.7439 0.3002 -1.2496 C 0 0 0 0 0 0 + 3.3692 0.3190 -0.9369 C 0 0 0 0 0 0 + 5.1790 0.5894 -2.5654 C 0 0 0 0 0 0 + 4.2829 0.9025 -3.5810 C 0 0 0 0 0 0 + 2.9330 0.9493 -3.2914 C 0 0 0 0 0 0 + 2.4913 0.6664 -1.9944 C 0 0 0 0 0 0 + 2.4035 -1.6603 2.1082 C 0 0 0 0 0 0 + 2.7980 -2.6346 3.0315 C 0 0 0 0 0 0 + 4.1385 -2.9302 3.1852 C 0 0 0 0 0 0 + 5.0726 -2.2360 2.4248 C 0 0 0 0 0 0 + 5.8264 0.1359 -0.2786 C 0 0 0 0 0 0 + 5.8016 -0.5208 0.8818 C 0 0 0 0 0 0 + 0.6147 -1.2922 -0.4489 H 0 0 0 0 0 0 + 1.9263 1.0810 1.9334 H 0 0 0 0 0 0 + 1.9492 1.9303 0.4198 H 0 0 0 0 0 0 + -1.9042 3.1916 2.5460 H 0 0 0 0 0 0 + -3.5734 3.6044 2.3376 H 0 0 0 0 0 0 + -6.0608 -0.7263 -0.2178 H 0 0 0 0 0 0 + -6.5640 0.7312 0.6129 H 0 0 0 0 0 0 + 6.2425 0.5831 -2.8081 H 0 0 0 0 0 0 + 4.6418 1.1209 -4.5843 H 0 0 0 0 0 0 + 2.2137 1.2009 -4.0686 H 0 0 0 0 0 0 + 1.4173 0.7111 -1.8467 H 0 0 0 0 0 0 + 1.3340 -1.4930 2.0345 H 0 0 0 0 0 0 + 2.0494 -3.1594 3.6223 H 0 0 0 0 0 0 + 4.4609 -3.6844 3.8997 H 0 0 0 0 0 0 + 6.1277 -2.4659 2.5792 H 0 0 0 0 0 0 + 6.7727 0.6054 -0.5522 H 0 0 0 0 0 0 + 6.7298 -0.5309 1.4555 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 14 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 26 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 17 27 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 + 27 28 2 0 0 0 + 27 44 1 0 0 0 + 28 45 1 0 0 0 +M END +> <Name> +12-4a + +> <Family> +F.2 + +> <PC_uM> +0.210000 + +> <TG_uM> +0.043000 + +> <RL_uM> +4.400000 + +> <set> +0 + +$$$$ +10-18d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.2947 -0.0465 1.3305 N 0 0 0 0 0 0 + -2.2261 -1.3724 1.4138 C 0 0 0 0 0 0 + -1.1247 -2.0835 1.1956 N 0 0 0 0 0 0 + -0.0179 -1.4239 0.8693 C 0 0 0 0 0 0 + 0.0488 -0.0293 0.7498 C 0 0 0 0 0 0 + -1.1621 0.6060 1.0145 C 0 0 0 0 0 0 + 1.0760 -2.1626 0.6486 N 0 0 0 0 0 0 + 2.2219 -1.5134 0.3103 C 0 0 0 0 0 0 + 2.3023 -0.1373 0.1945 C 0 0 0 0 0 0 + 1.2058 0.6285 0.4134 N 0 0 0 0 0 0 + -1.2823 1.9851 0.8915 N 0 0 0 0 0 0 + -3.3611 -2.0455 1.7424 N 0 0 0 0 0 0 + 3.5946 0.5290 -0.1941 C 0 0 0 0 0 0 + 3.8861 0.2669 -1.5691 O 0 0 0 0 0 0 + 3.0873 -2.1455 0.1298 H 0 0 0 0 0 0 + -0.4543 2.5462 1.0710 H 0 0 0 0 0 0 + -2.1786 2.3917 1.1355 H 0 0 0 0 0 0 + -3.3471 -3.0524 1.8131 H 0 0 0 0 0 0 + -4.2148 -1.5341 1.9123 H 0 0 0 0 0 0 + 4.4173 0.1557 0.4245 H 0 0 0 0 0 0 + 3.5170 1.6126 -0.0576 H 0 0 0 0 0 0 + 4.7135 0.7619 -1.7483 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 16 1 0 0 0 + 11 17 1 0 0 0 + 12 18 1 0 0 0 + 12 19 1 0 0 0 + 13 14 1 0 0 0 + 13 20 1 0 0 0 + 13 21 1 0 0 0 + 14 22 1 0 0 0 +M END +> <Name> +10-18d + +> <Family> +F.2 + +> <PC_uM> +>51 + +> <TG_uM> +>51 + +> <RL_uM> +>51 + +> <set> +1 + +$$$$ +1-122870 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -7.0371 -3.0409 -0.9560 N 0 0 0 0 0 0 + -6.6237 -4.2909 -1.1091 C 0 0 0 0 0 0 + -5.3567 -4.6703 -1.0060 N 0 0 0 0 0 0 + -4.4420 -3.7387 -0.7158 C 0 0 0 0 0 0 + -4.7315 -2.3826 -0.4961 C 0 0 0 0 0 0 + -6.1125 -2.1043 -0.6695 C 0 0 0 0 0 0 + -3.1354 -4.1795 -0.6343 C 0 0 0 0 0 0 + -2.0767 -3.3132 -0.3753 C 0 0 0 0 0 0 + -2.2951 -1.9460 -0.1713 C 0 0 0 0 0 0 + -3.6366 -1.4818 -0.1512 C 0 0 0 0 0 0 + -1.0886 -1.0502 0.0876 C 0 0 0 0 0 0 + 0.0165 -1.3780 -0.8059 N 0 0 0 0 0 0 + 1.2837 -0.8391 -0.7070 C 0 0 0 0 0 0 + 2.2459 -1.1970 -1.6608 C 0 0 0 0 0 0 + 3.5578 -0.7104 -1.5970 C 0 0 0 0 0 0 + 3.9414 0.1510 -0.5655 C 0 0 0 0 0 0 + 3.0012 0.4964 0.4091 C 0 0 0 0 0 0 + 1.6897 0.0018 0.3348 C 0 0 0 0 0 0 + -6.6527 -0.8307 -0.5568 N 0 0 0 0 0 0 + -7.5522 -5.2432 -1.3942 N 0 0 0 0 0 0 + 5.3513 0.6384 -0.5301 C 0 0 0 0 0 0 + 6.2457 -0.0035 -1.0771 O 0 0 0 0 0 0 + 5.5835 1.8281 0.1158 N 0 0 0 0 0 0 + 6.9253 2.4103 0.2776 C 0 0 0 0 0 0 + 6.9126 3.4506 1.4123 C 0 0 0 0 0 0 + 7.8721 4.1063 1.7982 O 0 0 0 0 0 0 + 5.6921 3.6168 1.9779 O 0 0 0 0 0 0 + 7.3874 3.0883 -1.0114 C 0 0 0 0 0 0 + 8.8838 3.2468 -1.0362 C 0 0 0 0 0 0 + 9.7060 2.6016 -0.4036 O 0 0 0 0 0 0 + 9.2680 4.2008 -1.9131 O 0 0 0 0 0 0 + -3.9225 -0.0462 0.2274 C 0 0 0 0 0 0 + -2.9159 -5.2348 -0.7938 H 0 0 0 0 0 0 + -1.0671 -3.7234 -0.3372 H 0 0 0 0 0 0 + -0.8008 -1.1825 1.1371 H 0 0 0 0 0 0 + -1.3313 0.0008 -0.0859 H 0 0 0 0 0 0 + -0.2338 -1.8412 -1.6784 H 0 0 0 0 0 0 + 1.9813 -1.8690 -2.4766 H 0 0 0 0 0 0 + 4.2711 -1.0097 -2.3627 H 0 0 0 0 0 0 + 3.2647 1.1285 1.2533 H 0 0 0 0 0 0 + 0.9965 0.2948 1.1206 H 0 0 0 0 0 0 + -6.6988 -0.4691 0.3922 H 0 0 0 0 0 0 + -6.2513 -0.1397 -1.1860 H 0 0 0 0 0 0 + -7.2640 -6.2025 -1.5169 H 0 0 0 0 0 0 + -8.5240 -4.9844 -1.4803 H 0 0 0 0 0 0 + 4.8215 2.3525 0.5381 H 0 0 0 0 0 0 + 7.5890 1.5936 0.5838 H 0 0 0 0 0 0 + 5.8119 4.2992 2.6813 H 0 0 0 0 0 0 + 6.9213 4.0764 -1.1084 H 0 0 0 0 0 0 + 7.1151 2.4966 -1.8925 H 0 0 0 0 0 0 + 10.2556 4.2199 -1.8828 H 0 0 0 0 0 0 + -4.7696 0.0124 0.9149 H 0 0 0 0 0 0 + -4.1099 0.5550 -0.6665 H 0 0 0 0 0 0 + -3.1080 0.4145 0.7914 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 33 1 0 0 0 + 8 9 1 0 0 0 + 8 34 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 13 1 0 0 0 + 12 37 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 38 1 0 0 0 + 15 16 2 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 40 1 0 0 0 + 18 41 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 46 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 48 1 0 0 0 + 28 29 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 2 0 0 0 + 29 31 1 0 0 0 + 31 51 1 0 0 0 + 32 52 1 0 0 0 + 32 53 1 0 0 0 + 32 54 1 0 0 0 +M END +> <Name> +1-122870 + +> <Family> +G.1 + +> <PC_uM> +0.000420 + +> <TG_uM> +0.001330 + +> <RL_uM> +0.000156 + +> <set> +2 + +$$$$ +1-Trimetrexate + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -5.5464 -2.0209 1.5609 N 0 0 0 0 0 0 + -5.6114 -2.9980 0.6676 C 0 0 0 0 0 0 + -4.5557 -3.5019 0.0417 N 0 0 0 0 0 0 + -3.3525 -2.9933 0.3266 C 0 0 0 0 0 0 + -3.1270 -1.9555 1.2460 C 0 0 0 0 0 0 + -4.3332 -1.5106 1.8468 C 0 0 0 0 0 0 + -2.2852 -3.5527 -0.3507 C 0 0 0 0 0 0 + -0.9751 -3.1281 -0.1495 C 0 0 0 0 0 0 + -0.6870 -2.1067 0.7594 C 0 0 0 0 0 0 + -1.7604 -1.4941 1.4564 C 0 0 0 0 0 0 + 0.7685 -1.7017 0.9193 C 0 0 0 0 0 0 + 1.0266 -0.4815 0.1748 N 0 0 0 0 0 0 + 2.2398 0.1765 0.1361 C 0 0 0 0 0 0 + 2.3404 1.3545 -0.6157 C 0 0 0 0 0 0 + 3.5367 2.0695 -0.6715 C 0 0 0 0 0 0 + 4.6721 1.5935 -0.0139 C 0 0 0 0 0 0 + 4.5959 0.4334 0.7675 C 0 0 0 0 0 0 + 3.3794 -0.2631 0.8316 C 0 0 0 0 0 0 + -4.3836 -0.4982 2.7951 N 0 0 0 0 0 0 + -6.8334 -3.5179 0.3734 N 0 0 0 0 0 0 + -1.4772 -0.3617 2.4176 C 0 0 0 0 0 0 + 5.7483 0.0694 1.4167 O 0 0 0 0 0 0 + 5.7031 -1.1086 2.2188 C 0 0 0 0 0 0 + 5.8454 2.3069 -0.0768 O 0 0 0 0 0 0 + 6.6231 1.8626 -1.1941 C 0 0 0 0 0 0 + 3.5931 3.2045 -1.4390 O 0 0 0 0 0 0 + 3.2528 4.3457 -0.6435 C 0 0 0 0 0 0 + -2.4674 -4.3541 -1.0661 H 0 0 0 0 0 0 + -0.1770 -3.6079 -0.7160 H 0 0 0 0 0 0 + 1.4176 -2.5052 0.5482 H 0 0 0 0 0 0 + 1.0031 -1.5874 1.9839 H 0 0 0 0 0 0 + 0.2619 -0.1277 -0.3970 H 0 0 0 0 0 0 + 1.4762 1.7267 -1.1628 H 0 0 0 0 0 0 + 3.3077 -1.1677 1.4271 H 0 0 0 0 0 0 + -3.8969 -0.7051 3.6636 H 0 0 0 0 0 0 + -4.1191 0.4207 2.4491 H 0 0 0 0 0 0 + -6.9113 -4.2622 -0.3037 H 0 0 0 0 0 0 + -7.6550 -3.1550 0.8338 H 0 0 0 0 0 0 + -0.4273 -0.0658 2.4532 H 0 0 0 0 0 0 + -1.7474 -0.6538 3.4364 H 0 0 0 0 0 0 + -2.0219 0.5369 2.1142 H 0 0 0 0 0 0 + 6.6942 -1.2474 2.6613 H 0 0 0 0 0 0 + 5.4836 -1.9912 1.6091 H 0 0 0 0 0 0 + 4.9846 -1.0001 3.0378 H 0 0 0 0 0 0 + 7.5541 2.4370 -1.2009 H 0 0 0 0 0 0 + 6.1018 2.0495 -2.1391 H 0 0 0 0 0 0 + 6.8795 0.8014 -1.1033 H 0 0 0 0 0 0 + 3.3222 5.2305 -1.2833 H 0 0 0 0 0 0 + 3.9530 4.4724 0.1894 H 0 0 0 0 0 0 + 2.2248 4.2742 -0.2715 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 +M END +> <Name> +1-Trimetrexate + +> <Family> +G.1 + +> <PC_uM> +0.042000 + +> <TG_uM> +10.000000 + +> <RL_uM> +0.003000 + +> <set> +1 + +$$$$ +1-129516 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -7.7333 -3.1333 -0.2278 N 0 0 0 0 0 0 + -7.3050 -4.3781 -0.0736 C 0 0 0 0 0 0 + -6.0366 -4.7044 0.1383 N 0 0 0 0 0 0 + -5.1362 -3.7181 0.2119 C 0 0 0 0 0 0 + -5.4423 -2.3532 0.0938 C 0 0 0 0 0 0 + -6.8233 -2.1428 -0.1585 C 0 0 0 0 0 0 + -3.8276 -4.1083 0.4209 C 0 0 0 0 0 0 + -2.7815 -3.1910 0.4812 C 0 0 0 0 0 0 + -3.0153 -1.8189 0.3384 C 0 0 0 0 0 0 + -4.3616 -1.3819 0.2241 C 0 0 0 0 0 0 + -1.8277 -0.8632 0.3872 C 0 0 0 0 0 0 + -0.6705 -1.4066 -0.3146 N 0 0 0 0 0 0 + 0.5791 -0.8189 -0.3234 C 0 0 0 0 0 0 + 1.6010 -1.4176 -1.0721 C 0 0 0 0 0 0 + 2.8969 -0.8871 -1.0985 C 0 0 0 0 0 0 + 3.2066 0.2537 -0.3536 C 0 0 0 0 0 0 + 2.2004 0.8604 0.4028 C 0 0 0 0 0 0 + 0.9057 0.3194 0.4218 C 0 0 0 0 0 0 + -7.3780 -0.8860 -0.3567 N 0 0 0 0 0 0 + -8.2180 -5.3842 -0.1419 N 0 0 0 0 0 0 + 4.5947 0.7969 -0.4229 C 0 0 0 0 0 0 + 5.2878 0.5863 -1.4151 O 0 0 0 0 0 0 + 5.0377 1.5083 0.6713 N 0 0 0 0 0 0 + 6.3641 2.1465 0.7816 C 0 0 0 0 0 0 + 8.7324 1.5152 1.4639 C 0 0 0 0 0 0 + 8.8406 2.4091 2.2893 O 0 0 0 0 0 0 + 9.7899 0.7480 1.1204 O 0 0 0 0 0 0 + 6.5262 3.2298 -0.2943 C 0 0 0 0 0 0 + 7.5469 4.2657 0.0817 C 0 0 0 0 0 0 + 7.3671 5.2058 0.8426 O 0 0 0 0 0 0 + 8.7375 4.0552 -0.5155 O 0 0 0 0 0 0 + -4.6667 0.0992 0.2363 C 0 0 0 0 0 0 + 7.4780 1.0841 0.7506 C 0 0 0 0 0 0 + -3.5959 -5.1678 0.5258 H 0 0 0 0 0 0 + -1.7706 -3.5677 0.6387 H 0 0 0 0 0 0 + -1.5961 -0.6779 1.4426 H 0 0 0 0 0 0 + -2.0720 0.0846 -0.0992 H 0 0 0 0 0 0 + -0.8634 -2.1148 -1.0213 H 0 0 0 0 0 0 + 1.3963 -2.3154 -1.6546 H 0 0 0 0 0 0 + 3.6590 -1.3799 -1.6994 H 0 0 0 0 0 0 + 2.3879 1.7680 0.9711 H 0 0 0 0 0 0 + 0.1573 0.8259 1.0277 H 0 0 0 0 0 0 + -7.4348 -0.3089 0.4783 H 0 0 0 0 0 0 + -6.9772 -0.3605 -1.1298 H 0 0 0 0 0 0 + -7.9164 -6.3413 -0.0357 H 0 0 0 0 0 0 + -9.1897 -5.1677 -0.3080 H 0 0 0 0 0 0 + 4.4410 1.5685 1.4919 H 0 0 0 0 0 0 + 6.3501 2.6279 1.7676 H 0 0 0 0 0 0 + 10.5551 1.0822 1.6488 H 0 0 0 0 0 0 + 5.5817 3.7681 -0.4480 H 0 0 0 0 0 0 + 6.7815 2.8019 -1.2709 H 0 0 0 0 0 0 + 9.3278 4.7906 -0.2211 H 0 0 0 0 0 0 + -5.5163 0.3140 0.8888 H 0 0 0 0 0 0 + -4.8590 0.4582 -0.7785 H 0 0 0 0 0 0 + -3.8590 0.6962 0.6667 H 0 0 0 0 0 0 + 7.7296 0.8281 -0.2849 H 0 0 0 0 0 0 + 7.1385 0.1686 1.2510 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 34 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 38 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 39 1 0 0 0 + 15 16 2 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 41 1 0 0 0 + 18 42 1 0 0 0 + 19 43 1 0 0 0 + 19 44 1 0 0 0 + 20 45 1 0 0 0 + 20 46 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 47 1 0 0 0 + 24 28 1 0 0 0 + 24 33 1 0 0 0 + 24 48 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 25 33 1 0 0 0 + 27 49 1 0 0 0 + 28 29 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 29 30 2 0 0 0 + 29 31 1 0 0 0 + 31 52 1 0 0 0 + 32 53 1 0 0 0 + 32 54 1 0 0 0 + 32 55 1 0 0 0 + 33 56 1 0 0 0 + 33 57 1 0 0 0 +M END +> <Name> +1-129516 + +> <Family> +G.1 + +> <PC_uM> +0.000220 + +> <TG_uM> +0.000294 + +> <RL_uM> +0.000266 + +> <set> +0 + +$$$$ +1-132483 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -5.4164 -3.9355 0.9668 N 0 0 0 0 0 0 + -5.5783 -4.6730 -0.1226 C 0 0 0 0 0 0 + -4.5811 -5.0821 -0.8958 N 0 0 0 0 0 0 + -3.3366 -4.7292 -0.5577 C 0 0 0 0 0 0 + -3.0089 -3.9513 0.5652 C 0 0 0 0 0 0 + -4.1616 -3.5821 1.3057 C 0 0 0 0 0 0 + -2.3338 -5.1787 -1.3958 C 0 0 0 0 0 0 + -0.9914 -4.8922 -1.1655 C 0 0 0 0 0 0 + -0.6025 -4.1315 -0.0596 C 0 0 0 0 0 0 + -1.6069 -3.6390 0.8135 C 0 0 0 0 0 0 + 0.8820 -3.8576 0.1136 C 0 0 0 0 0 0 + 1.1882 -2.5078 -0.3272 N 0 0 0 0 0 0 + 2.4427 -1.9385 -0.2891 C 0 0 0 0 0 0 + 2.5990 -0.6123 -0.7149 C 0 0 0 0 0 0 + 3.8480 0.0371 -0.6860 C 0 0 0 0 0 0 + 4.9736 -0.6635 -0.2444 C 0 0 0 0 0 0 + 4.8318 -1.9832 0.1889 C 0 0 0 0 0 0 + 3.5788 -2.6076 0.1726 C 0 0 0 0 0 0 + -4.1108 -2.8152 2.4616 N 0 0 0 0 0 0 + -6.8424 -5.0349 -0.4707 N 0 0 0 0 0 0 + -1.2143 -2.7876 1.9998 C 0 0 0 0 0 0 + 6.5705 -0.0035 -0.2459 Cl 0 0 0 0 0 0 + 3.8708 1.4484 -1.1531 C 0 0 0 0 0 0 + 3.2054 1.7877 -2.1290 O 0 0 0 0 0 0 + 4.6110 2.3346 -0.4099 N 0 0 0 0 0 0 + 4.7026 3.7669 -0.7277 C 0 0 0 0 0 0 + 5.9998 4.3095 -0.1183 C 0 0 0 0 0 0 + 6.5857 3.8578 0.8579 O 0 0 0 0 0 0 + 6.4551 5.4085 -0.7576 O 0 0 0 0 0 0 + 3.5147 4.5335 -0.1567 C 0 0 0 0 0 0 + 3.3685 5.8691 -0.8324 C 0 0 0 0 0 0 + 3.4670 6.0962 -2.0293 O 0 0 0 0 0 0 + 3.0586 6.8484 0.0439 O 0 0 0 0 0 0 + -2.5950 -5.7776 -2.2678 H 0 0 0 0 0 0 + -0.2480 -5.2718 -1.8665 H 0 0 0 0 0 0 + 1.4606 -4.5799 -0.4762 H 0 0 0 0 0 0 + 1.1681 -4.0190 1.1594 H 0 0 0 0 0 0 + 0.4191 -1.9739 -0.7274 H 0 0 0 0 0 0 + 1.7273 -0.0623 -1.0685 H 0 0 0 0 0 0 + 5.6962 -2.5454 0.5377 H 0 0 0 0 0 0 + 3.5214 -3.6364 0.5229 H 0 0 0 0 0 0 + -3.6215 -3.2508 3.2391 H 0 0 0 0 0 0 + -3.7842 -1.8619 2.3247 H 0 0 0 0 0 0 + -6.9932 -5.5986 -1.2940 H 0 0 0 0 0 0 + -7.6215 -4.7417 0.1000 H 0 0 0 0 0 0 + -0.1430 -2.5906 2.0661 H 0 0 0 0 0 0 + -1.4889 -3.2886 2.9323 H 0 0 0 0 0 0 + -1.6896 -1.8049 1.9331 H 0 0 0 0 0 0 + 5.1408 1.9961 0.3913 H 0 0 0 0 0 0 + 4.7694 3.8497 -1.8189 H 0 0 0 0 0 0 + 7.2885 5.6679 -0.2949 H 0 0 0 0 0 0 + 3.6376 4.6796 0.9234 H 0 0 0 0 0 0 + 2.5732 3.9931 -0.3080 H 0 0 0 0 0 0 + 2.9594 7.6751 -0.4885 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 34 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 38 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 39 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 40 1 0 0 0 + 18 41 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 23 24 2 0 0 0 + 23 25 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 26 27 1 0 0 0 + 26 30 1 0 0 0 + 26 50 1 0 0 0 + 27 28 2 0 0 0 + 27 29 1 0 0 0 + 29 51 1 0 0 0 + 30 31 1 0 0 0 + 30 52 1 0 0 0 + 30 53 1 0 0 0 + 31 32 2 0 0 0 + 31 33 1 0 0 0 + 33 54 1 0 0 0 +M END +> <Name> +1-132483 + +> <Family> +G.1 + +> <PC_uM> +0.005400 + +> <TG_uM> +0.010400 + +> <RL_uM> +0.015000 + +> <set> +1 + +$$$$ +1-184692 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -6.9718 -2.5953 -1.0428 N 0 0 0 0 0 0 + -6.8201 -3.9105 -0.9935 C 0 0 0 0 0 0 + -5.7005 -4.5117 -0.6157 N 0 0 0 0 0 0 + -4.6483 -3.7469 -0.3058 C 0 0 0 0 0 0 + -4.6425 -2.3424 -0.3470 C 0 0 0 0 0 0 + -5.9204 -1.8304 -0.6935 C 0 0 0 0 0 0 + -3.5070 -4.4296 0.0675 C 0 0 0 0 0 0 + -2.3272 -3.7733 0.4018 C 0 0 0 0 0 0 + -2.2443 -2.3792 0.3494 C 0 0 0 0 0 0 + -3.3913 -1.6419 -0.0560 C 0 0 0 0 0 0 + -0.9015 -1.7557 0.6981 C 0 0 0 0 0 0 + -0.1655 -1.4505 -0.5143 N 0 0 0 0 0 0 + 1.0880 -0.8782 -0.5462 C 0 0 0 0 0 0 + 1.7085 -0.6752 -1.7860 C 0 0 0 0 0 0 + 2.9816 -0.0997 -1.8826 C 0 0 0 0 0 0 + 3.6627 0.3006 -0.7299 C 0 0 0 0 0 0 + 3.0591 0.1042 0.5150 C 0 0 0 0 0 0 + 1.7835 -0.4746 0.5986 C 0 0 0 0 0 0 + -6.2313 -0.4830 -0.7078 N 0 0 0 0 0 0 + -7.8775 -4.6922 -1.3408 N 0 0 0 0 0 0 + 5.0235 0.8928 -0.8754 C 0 0 0 0 0 0 + 5.7215 0.6166 -1.8487 O 0 0 0 0 0 0 + 5.4323 1.7582 0.1093 N 0 0 0 0 0 0 + 6.7676 2.3750 0.1377 C 0 0 0 0 0 0 + 7.0760 2.8929 1.5539 C 0 0 0 0 0 0 + 8.1061 3.4531 1.9067 O 0 0 0 0 0 0 + 6.0651 2.6904 2.4338 O 0 0 0 0 0 0 + 6.8564 3.5396 -0.8472 C 0 0 0 0 0 0 + 8.2879 3.8444 -1.1985 C 0 0 0 0 0 0 + 9.2478 3.0946 -1.1038 O 0 0 0 0 0 0 + 8.4217 5.0906 -1.7040 O 0 0 0 0 0 0 + -3.2652 -0.1389 -0.2651 C 0 0 0 0 0 0 + -3.1710 0.2366 -1.7396 C 0 0 0 0 0 0 + -3.5231 -5.5186 0.1026 H 0 0 0 0 0 0 + -1.4605 -4.3702 0.6866 H 0 0 0 0 0 0 + -0.3234 -2.4577 1.3135 H 0 0 0 0 0 0 + -1.0492 -0.8679 1.3222 H 0 0 0 0 0 0 + -0.5833 -1.7559 -1.3904 H 0 0 0 0 0 0 + 1.2022 -0.9715 -2.7041 H 0 0 0 0 0 0 + 3.4293 0.0355 -2.8655 H 0 0 0 0 0 0 + 3.5665 0.3691 1.4392 H 0 0 0 0 0 0 + 1.3547 -0.6092 1.5896 H 0 0 0 0 0 0 + -5.9821 0.0520 0.1159 H 0 0 0 0 0 0 + -7.1804 -0.2932 -1.0192 H 0 0 0 0 0 0 + -7.7888 -5.6969 -1.3091 H 0 0 0 0 0 0 + -8.7436 -4.2623 -1.6294 H 0 0 0 0 0 0 + 4.8224 1.9881 0.8900 H 0 0 0 0 0 0 + 7.4862 1.5788 -0.0881 H 0 0 0 0 0 0 + 6.3791 3.0586 3.2942 H 0 0 0 0 0 0 + 6.3946 4.4367 -0.4179 H 0 0 0 0 0 0 + 6.3405 3.3086 -1.7858 H 0 0 0 0 0 0 + 9.3785 5.1933 -1.9291 H 0 0 0 0 0 0 + -2.3786 0.2632 0.2321 H 0 0 0 0 0 0 + -4.0796 0.3903 0.2313 H 0 0 0 0 0 0 + -3.0767 1.3221 -1.8456 H 0 0 0 0 0 0 + -4.0501 -0.0806 -2.3077 H 0 0 0 0 0 0 + -2.2950 -0.2236 -2.2079 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 34 1 0 0 0 + 8 9 1 0 0 0 + 8 35 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 38 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 39 1 0 0 0 + 15 16 2 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 41 1 0 0 0 + 18 42 1 0 0 0 + 19 43 1 0 0 0 + 19 44 1 0 0 0 + 20 45 1 0 0 0 + 20 46 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 47 1 0 0 0 + 24 25 1 0 0 0 + 24 28 1 0 0 0 + 24 48 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 49 1 0 0 0 + 28 29 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 29 30 2 0 0 0 + 29 31 1 0 0 0 + 31 52 1 0 0 0 + 32 33 1 0 0 0 + 32 53 1 0 0 0 + 32 54 1 0 0 0 + 33 55 1 0 0 0 + 33 56 1 0 0 0 + 33 57 1 0 0 0 +M END +> <Name> +1-184692 + +> <Family> +G.1 + +> <PC_uM> +0.009700 + +> <TG_uM> +0.001350 + +> <RL_uM> +0.003600 + +> <set> +0 + +$$$$ +1-351521 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -3.7626 -0.7922 2.9651 N 0 0 0 0 0 0 + -3.8417 -2.0462 2.5393 C 0 0 0 0 0 0 + -2.8198 -2.7210 2.0305 N 0 0 0 0 0 0 + -1.6354 -2.1061 1.9490 C 0 0 0 0 0 0 + -1.3926 -0.7916 2.3806 C 0 0 0 0 0 0 + -2.5677 -0.1757 2.8852 C 0 0 0 0 0 0 + -0.6094 -2.8444 1.3908 C 0 0 0 0 0 0 + 0.6713 -2.3256 1.2223 C 0 0 0 0 0 0 + 0.9744 -1.0257 1.6357 C 0 0 0 0 0 0 + -0.0438 -0.2538 2.2520 C 0 0 0 0 0 0 + 2.3866 -0.5218 1.3745 C 0 0 0 0 0 0 + 2.5028 0.5535 0.3101 C 0 0 0 0 0 0 + 1.8403 0.4447 -0.9238 C 0 0 0 0 0 0 + 1.9827 1.4351 -1.8977 C 0 0 0 0 0 0 + 2.8128 2.5353 -1.6515 C 0 0 0 0 0 0 + 3.4964 2.6501 -0.4420 C 0 0 0 0 0 0 + 3.3394 1.6582 0.5303 C 0 0 0 0 0 0 + -2.6050 1.1334 3.3438 N 0 0 0 0 0 0 + -5.0425 -2.6791 2.6253 N 0 0 0 0 0 0 + 0.2766 1.1327 2.7640 C 0 0 0 0 0 0 + 4.3383 3.6679 -0.0873 O 0 0 0 0 0 0 + 4.5873 4.6717 -1.0704 C 0 0 0 0 0 0 + 1.3747 1.4416 -3.1254 O 0 0 0 0 0 0 + 0.4832 0.3633 -3.4091 C 0 0 0 0 0 0 + -0.8061 -3.8632 1.0570 H 0 0 0 0 0 0 + 1.4300 -2.9528 0.7542 H 0 0 0 0 0 0 + 3.0355 -1.3529 1.0659 H 0 0 0 0 0 0 + 2.8094 -0.1777 2.3261 H 0 0 0 0 0 0 + 1.2149 -0.4258 -1.1018 H 0 0 0 0 0 0 + 2.9069 3.2885 -2.4297 H 0 0 0 0 0 0 + 3.8775 1.7526 1.4734 H 0 0 0 0 0 0 + -2.0844 1.2996 4.2008 H 0 0 0 0 0 0 + -2.3725 1.8328 2.6436 H 0 0 0 0 0 0 + -5.1265 -3.6363 2.3154 H 0 0 0 0 0 0 + -5.8414 -2.1931 3.0074 H 0 0 0 0 0 0 + -0.0321 1.2331 3.8078 H 0 0 0 0 0 0 + -0.2101 1.8886 2.1425 H 0 0 0 0 0 0 + 1.3437 1.3586 2.7716 H 0 0 0 0 0 0 + 5.2879 5.3932 -0.6383 H 0 0 0 0 0 0 + 3.6681 5.2095 -1.3245 H 0 0 0 0 0 0 + 5.0575 4.2425 -1.9617 H 0 0 0 0 0 0 + 0.0898 0.5145 -4.4196 H 0 0 0 0 0 0 + -0.3642 0.3613 -2.7153 H 0 0 0 0 0 0 + 1.0106 -0.5964 -3.3994 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 23 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +1-351521 + +> <Family> +G.1 + +> <PC_uM> +0.031000 + +> <TG_uM> +N/A + +> <RL_uM> +0.001500 + +> <set> +2 + +$$$$ +13-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.9461 0.1884 -2.2927 N 0 0 0 0 0 0 + -4.7779 -1.0037 -2.8502 C 0 0 0 0 0 0 + -3.5913 -1.5537 -3.0839 N 0 0 0 0 0 0 + -2.4971 -0.8667 -2.7361 C 0 0 0 0 0 0 + -2.5250 0.3998 -2.1400 C 0 0 0 0 0 0 + -3.8429 0.8774 -1.9456 C 0 0 0 0 0 0 + -1.2788 -1.4672 -3.0021 C 0 0 0 0 0 0 + -0.0644 -0.8584 -2.6863 C 0 0 0 0 0 0 + -0.0307 0.3932 -2.0650 C 0 0 0 0 0 0 + -1.2670 1.0301 -1.8176 C 0 0 0 0 0 0 + 1.2998 1.0568 -1.7541 C 0 0 0 0 0 0 + 2.6092 -0.6318 -0.3744 C 0 0 0 0 0 0 + 1.7550 -0.5818 0.7403 C 0 0 0 0 0 0 + 2.0088 -1.3432 1.8847 C 0 0 0 0 0 0 + 3.1383 -2.1584 1.9256 C 0 0 0 0 0 0 + 4.0037 -2.2302 0.8325 C 0 0 0 0 0 0 + 3.7443 -1.4776 -0.3159 C 0 0 0 0 0 0 + -4.1178 2.1098 -1.3596 N 0 0 0 0 0 0 + -5.8861 -1.7075 -3.2052 N 0 0 0 0 0 0 + -1.2415 2.6306 -1.1240 Cl 0 0 0 0 0 0 + 1.2392 -1.3738 3.0159 O 0 0 0 0 0 0 + 0.0180 -0.6361 2.9847 C 0 0 0 0 0 0 + 4.5322 -1.4824 -1.4453 O 0 0 0 0 0 0 + 5.6709 -2.3405 -1.4401 C 0 0 0 0 0 0 + 2.3793 0.1081 -1.5251 N 0 0 0 0 0 0 + -1.2599 -2.4487 -3.4753 H 0 0 0 0 0 0 + 0.8580 -1.3839 -2.9317 H 0 0 0 0 0 0 + 1.2405 1.7239 -0.8893 H 0 0 0 0 0 0 + 1.5654 1.6789 -2.6174 H 0 0 0 0 0 0 + 0.8826 0.0613 0.7045 H 0 0 0 0 0 0 + 3.3518 -2.7509 2.8141 H 0 0 0 0 0 0 + 4.8673 -2.8837 0.9131 H 0 0 0 0 0 0 + -3.7915 2.1790 -0.3965 H 0 0 0 0 0 0 + -3.7287 2.8969 -1.8777 H 0 0 0 0 0 0 + -5.7871 -2.6160 -3.6335 H 0 0 0 0 0 0 + -6.8014 -1.3159 -3.0386 H 0 0 0 0 0 0 + -0.4981 -0.8087 3.9339 H 0 0 0 0 0 0 + -0.6366 -0.9882 2.1804 H 0 0 0 0 0 0 + 0.2117 0.4380 2.8999 H 0 0 0 0 0 0 + 6.1703 -2.2357 -2.4079 H 0 0 0 0 0 0 + 5.3737 -3.3884 -1.3304 H 0 0 0 0 0 0 + 6.3830 -2.0435 -0.6637 H 0 0 0 0 0 0 + 3.0621 0.0023 -2.2762 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 25 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +13-8 + +> <Family> +G.1 + +> <PC_uM> +0.051000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.044000 + +> <set> +1 + +$$$$ +13-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.8136 1.0477 -2.4276 N 0 0 0 0 0 0 + -4.6547 -0.1130 -3.0500 C 0 0 0 0 0 0 + -3.4725 -0.6549 -3.3209 N 0 0 0 0 0 0 + -2.3728 0.0077 -2.9440 C 0 0 0 0 0 0 + -2.3903 1.2397 -2.2787 C 0 0 0 0 0 0 + -3.7050 1.7114 -2.0499 C 0 0 0 0 0 0 + -1.1597 -0.5827 -3.2518 C 0 0 0 0 0 0 + 0.0596 0.0037 -2.9143 C 0 0 0 0 0 0 + 0.1039 1.2188 -2.2241 C 0 0 0 0 0 0 + -1.1269 1.8454 -1.9305 C 0 0 0 0 0 0 + 1.4450 1.8511 -1.8937 C 0 0 0 0 0 0 + 2.6386 0.1206 -0.4784 C 0 0 0 0 0 0 + 1.7643 0.2119 0.6146 C 0 0 0 0 0 0 + 1.9395 -0.5755 1.7576 C 0 0 0 0 0 0 + 3.0144 -1.4758 1.8019 C 0 0 0 0 0 0 + 3.9242 -1.5702 0.7392 C 0 0 0 0 0 0 + 3.7168 -0.7774 -0.3938 C 0 0 0 0 0 0 + -3.9697 2.9130 -1.3985 N 0 0 0 0 0 0 + -5.7681 -0.7921 -3.4363 N 0 0 0 0 0 0 + -1.0904 3.4010 -1.1423 Cl 0 0 0 0 0 0 + 1.1349 -0.5395 2.8684 O 0 0 0 0 0 0 + -0.0091 0.3106 2.8197 C 0 0 0 0 0 0 + 2.4921 0.8685 -1.6312 N 0 0 0 0 0 0 + 3.2214 -2.2292 2.9377 O 0 0 0 0 0 0 + 2.5197 -3.4729 2.8287 C 0 0 0 0 0 0 + 4.9594 -2.4545 0.9054 O 0 0 0 0 0 0 + 5.9233 -2.5345 -0.1426 C 0 0 0 0 0 0 + -1.1494 -1.5369 -3.7785 H 0 0 0 0 0 0 + 0.9783 -0.5094 -3.1967 H 0 0 0 0 0 0 + 1.3941 2.5334 -1.0406 H 0 0 0 0 0 0 + 1.7459 2.4529 -2.7599 H 0 0 0 0 0 0 + 0.9385 0.9131 0.5655 H 0 0 0 0 0 0 + 4.3937 -0.8374 -1.2424 H 0 0 0 0 0 0 + -3.6308 2.9316 -0.4373 H 0 0 0 0 0 0 + -3.5855 3.7252 -1.8803 H 0 0 0 0 0 0 + -5.6755 -1.6763 -3.9138 H 0 0 0 0 0 0 + -6.6807 -0.4063 -3.2441 H 0 0 0 0 0 0 + -0.5555 0.1851 3.7593 H 0 0 0 0 0 0 + -0.6804 0.0242 2.0033 H 0 0 0 0 0 0 + 0.2861 1.3621 2.7435 H 0 0 0 0 0 0 + 3.1723 0.7475 -2.3805 H 0 0 0 0 0 0 + 2.7272 -4.0519 3.7332 H 0 0 0 0 0 0 + 2.8682 -4.0526 1.9671 H 0 0 0 0 0 0 + 1.4378 -3.3139 2.7684 H 0 0 0 0 0 0 + 6.6874 -3.2559 0.1630 H 0 0 0 0 0 0 + 6.4187 -1.5705 -0.2979 H 0 0 0 0 0 0 + 5.4674 -2.9032 -1.0671 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 23 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 24 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +13-9 + +> <Family> +G.1 + +> <PC_uM> +0.033000 + +> <TG_uM> +0.005200 + +> <RL_uM> +0.005900 + +> <set> +0 + +$$$$ +13-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -5.0719 1.5779 -1.6069 N 0 0 0 0 0 0 + -5.0537 0.3938 -2.2053 C 0 0 0 0 0 0 + -3.9423 -0.2621 -2.5210 N 0 0 0 0 0 0 + -2.7682 0.3034 -2.2181 C 0 0 0 0 0 0 + -2.6374 1.5463 -1.5881 C 0 0 0 0 0 0 + -3.8883 2.1439 -1.3047 C 0 0 0 0 0 0 + -1.6322 -0.4062 -2.5660 C 0 0 0 0 0 0 + -0.3470 0.0697 -2.3056 C 0 0 0 0 0 0 + -0.1538 1.2945 -1.6622 C 0 0 0 0 0 0 + -1.3070 2.0385 -1.3232 C 0 0 0 0 0 0 + 1.2457 1.8317 -1.3931 C 0 0 0 0 0 0 + 2.6418 -0.0061 -0.3852 C 0 0 0 0 0 0 + 1.8240 -0.0983 0.7636 C 0 0 0 0 0 0 + 2.1341 -0.9299 1.8529 C 0 0 0 0 0 0 + 3.2968 -1.7034 1.8019 C 0 0 0 0 0 0 + 4.1461 -1.6056 0.7021 C 0 0 0 0 0 0 + 3.8083 -0.7913 -0.3838 C 0 0 0 0 0 0 + -4.0065 3.3761 -0.6683 N 0 0 0 0 0 0 + -6.2437 -0.1872 -2.5150 N 0 0 0 0 0 0 + -1.0812 3.6018 -0.5813 Cl 0 0 0 0 0 0 + 1.3771 -1.0547 2.9902 O 0 0 0 0 0 0 + 0.1605 -0.3134 3.0540 C 0 0 0 0 0 0 + 2.3115 0.8102 -1.4643 N 0 0 0 0 0 0 + 3.6458 -2.5013 2.8646 O 0 0 0 0 0 0 + 3.1184 -3.8190 2.6759 C 0 0 0 0 0 0 + 5.2878 -2.3645 0.6469 O 0 0 0 0 0 0 + 6.4251 -1.5641 0.9887 C 0 0 0 0 0 0 + 3.1065 0.7909 -2.6965 C 0 0 0 0 0 0 + -1.7380 -1.3709 -3.0619 H 0 0 0 0 0 0 + 0.4985 -0.5430 -2.6136 H 0 0 0 0 0 0 + 1.3007 2.3216 -0.4142 H 0 0 0 0 0 0 + 1.4410 2.6203 -2.1318 H 0 0 0 0 0 0 + 0.9116 0.4864 0.8029 H 0 0 0 0 0 0 + 4.4915 -0.7791 -1.2295 H 0 0 0 0 0 0 + -3.6299 3.3778 0.2787 H 0 0 0 0 0 0 + -3.5641 4.1382 -1.1808 H 0 0 0 0 0 0 + -6.2579 -1.0872 -2.9715 H 0 0 0 0 0 0 + -7.1055 0.2875 -2.2906 H 0 0 0 0 0 0 + -0.3193 -0.5436 4.0103 H 0 0 0 0 0 0 + -0.5265 -0.6136 2.2559 H 0 0 0 0 0 0 + 0.3551 0.7638 3.0295 H 0 0 0 0 0 0 + 3.4077 -4.4202 3.5429 H 0 0 0 0 0 0 + 3.5384 -4.2900 1.7807 H 0 0 0 0 0 0 + 2.0243 -3.8049 2.6218 H 0 0 0 0 0 0 + 7.2954 -2.2250 1.0393 H 0 0 0 0 0 0 + 6.2989 -1.0916 1.9693 H 0 0 0 0 0 0 + 6.6172 -0.8075 0.2207 H 0 0 0 0 0 0 + 4.1006 1.2153 -2.5203 H 0 0 0 0 0 0 + 2.6324 1.3788 -3.4906 H 0 0 0 0 0 0 + 3.2059 -0.2291 -3.0844 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 23 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 24 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 28 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +13-10 + +> <Family> +G.1 + +> <PC_uM> +0.012000 + +> <TG_uM> +0.006400 + +> <RL_uM> +0.012000 + +> <set> +1 + +$$$$ +13-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.8185 0.2521 -2.9509 N 0 0 0 0 0 0 + -4.5257 -0.9067 -3.5281 C 0 0 0 0 0 0 + -3.2963 -1.4044 -3.6159 N 0 0 0 0 0 0 + -2.2900 -0.6938 -3.0939 C 0 0 0 0 0 0 + -2.4543 0.5422 -2.4615 C 0 0 0 0 0 0 + -3.8028 0.9638 -2.4271 C 0 0 0 0 0 0 + -1.0211 -1.2378 -3.2017 C 0 0 0 0 0 0 + 0.1134 -0.5967 -2.6982 C 0 0 0 0 0 0 + 0.0135 0.6337 -2.0568 C 0 0 0 0 0 0 + -1.2817 1.1981 -1.9477 C 0 0 0 0 0 0 + 1.1189 1.2885 -1.5402 N 0 0 0 0 0 0 + 2.5759 -0.2642 -0.3026 C 0 0 0 0 0 0 + 2.0748 0.0586 0.9755 C 0 0 0 0 0 0 + 2.1634 -0.8371 2.0428 C 0 0 0 0 0 0 + 2.7739 -2.0703 1.8397 C 0 0 0 0 0 0 + 3.2899 -2.4042 0.5811 C 0 0 0 0 0 0 + 3.2003 -1.5110 -0.4923 C 0 0 0 0 0 0 + -4.2002 2.1637 -1.8448 N 0 0 0 0 0 0 + -5.5443 -1.6310 -4.0635 N 0 0 0 0 0 0 + -1.3990 2.7461 -1.1411 Cl 0 0 0 0 0 0 + 1.6287 -0.3878 3.2184 O 0 0 0 0 0 0 + 1.6456 -1.2964 4.3188 C 0 0 0 0 0 0 + 3.6952 -1.7586 -1.7455 O 0 0 0 0 0 0 + 4.2377 -3.0546 -1.9942 C 0 0 0 0 0 0 + 2.4685 0.7548 -1.4201 C 0 0 0 0 0 0 + -0.8955 -2.2010 -3.6960 H 0 0 0 0 0 0 + 1.0724 -1.0914 -2.8293 H 0 0 0 0 0 0 + 0.9589 2.1997 -1.1105 H 0 0 0 0 0 0 + 1.6020 1.0273 1.1365 H 0 0 0 0 0 0 + 2.8760 -2.8003 2.6382 H 0 0 0 0 0 0 + 3.7647 -3.3768 0.4801 H 0 0 0 0 0 0 + -3.9894 2.2162 -0.8491 H 0 0 0 0 0 0 + -3.7899 2.9821 -2.2925 H 0 0 0 0 0 0 + -5.3475 -2.5129 -4.5131 H 0 0 0 0 0 0 + -6.4889 -1.2783 -4.0173 H 0 0 0 0 0 0 + 1.1616 -0.8015 5.1665 H 0 0 0 0 0 0 + 2.6720 -1.5366 4.6146 H 0 0 0 0 0 0 + 1.0748 -2.2023 4.0898 H 0 0 0 0 0 0 + 4.5426 -3.0902 -3.0443 H 0 0 0 0 0 0 + 3.4847 -3.8345 -1.8385 H 0 0 0 0 0 0 + 5.1290 -3.2313 -1.3834 H 0 0 0 0 0 0 + 3.1499 1.5804 -1.1793 H 0 0 0 0 0 0 + 2.8023 0.3675 -2.3877 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 25 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +13-11 + +> <Family> +G.1 + +> <PC_uM> +0.053000 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.028000 + +> <set> +2 + +$$$$ +13-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.8516 2.2039 -0.6504 N 0 0 0 0 0 0 + -6.0177 0.8876 -0.6123 C 0 0 0 0 0 0 + -5.0189 0.0134 -0.5475 N 0 0 0 0 0 0 + -3.7678 0.4864 -0.5179 C 0 0 0 0 0 0 + -3.4488 1.8477 -0.5513 C 0 0 0 0 0 0 + -4.5914 2.6761 -0.6204 C 0 0 0 0 0 0 + -2.7482 -0.4484 -0.4505 C 0 0 0 0 0 0 + -1.3995 -0.0844 -0.4130 C 0 0 0 0 0 0 + -1.0199 1.2537 -0.4424 C 0 0 0 0 0 0 + -2.0583 2.2157 -0.5121 C 0 0 0 0 0 0 + 0.3104 1.6406 -0.4026 N 0 0 0 0 0 0 + 4.0600 0.7341 -0.1787 C 0 0 0 0 0 0 + 4.0867 -0.6723 -0.1851 C 0 0 0 0 0 0 + 5.2895 -1.3815 -0.0945 C 0 0 0 0 0 0 + 6.4864 -0.6804 0.0046 C 0 0 0 0 0 0 + 6.4832 0.7187 0.0105 C 0 0 0 0 0 0 + 5.2834 1.4307 -0.0815 C 0 0 0 0 0 0 + -4.5120 4.0649 -0.6659 N 0 0 0 0 0 0 + -7.2873 0.4008 -0.6418 N 0 0 0 0 0 0 + -1.5716 3.8955 -0.5478 Cl 0 0 0 0 0 0 + 5.1553 -2.7427 -0.1134 O 0 0 0 0 0 0 + 6.3574 -3.5078 -0.0376 C 0 0 0 0 0 0 + 5.1937 2.7994 -0.0865 O 0 0 0 0 0 0 + 6.4100 3.5373 0.0181 C 0 0 0 0 0 0 + 1.4483 0.7319 -0.3268 C 0 0 0 0 0 0 + 2.7641 1.5233 -0.2801 C 0 0 0 0 0 0 + -2.9995 -1.5087 -0.4252 H 0 0 0 0 0 0 + -0.6611 -0.8811 -0.3601 H 0 0 0 0 0 0 + 0.5024 2.6431 -0.4346 H 0 0 0 0 0 0 + 3.1662 -1.2477 -0.2623 H 0 0 0 0 0 0 + 7.4461 -1.1849 0.0788 H 0 0 0 0 0 0 + 7.4447 1.2198 0.0882 H 0 0 0 0 0 0 + -4.0698 4.4695 0.1588 H 0 0 0 0 0 0 + -4.0165 4.4124 -1.4863 H 0 0 0 0 0 0 + -7.4425 -0.5961 -0.6143 H 0 0 0 0 0 0 + -8.0668 1.0401 -0.6908 H 0 0 0 0 0 0 + 6.0808 -4.5659 -0.0709 H 0 0 0 0 0 0 + 6.8787 -3.3282 0.9083 H 0 0 0 0 0 0 + 7.0073 -3.3052 -0.8952 H 0 0 0 0 0 0 + 6.1554 4.6013 0.0008 H 0 0 0 0 0 0 + 7.0659 3.3376 -0.8355 H 0 0 0 0 0 0 + 6.9148 3.3309 0.9674 H 0 0 0 0 0 0 + 1.4459 0.0733 -1.2034 H 0 0 0 0 0 0 + 1.3618 0.1135 0.5747 H 0 0 0 0 0 0 + 2.8205 2.1470 -1.1825 H 0 0 0 0 0 0 + 2.7168 2.2048 0.5802 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 25 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +13-12 + +> <Family> +G.1 + +> <PC_uM> +12.000000 + +> <TG_uM> +0.990000 + +> <RL_uM> +2.100000 + +> <set> +1 + +$$$$ +13-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -6.6911 0.1935 0.0353 N 0 0 0 0 0 0 + -6.7426 -1.0821 0.3993 C 0 0 0 0 0 0 + -5.6719 -1.8295 0.6445 N 0 0 0 0 0 0 + -4.4669 -1.2629 0.5179 C 0 0 0 0 0 0 + -4.2681 0.0715 0.1490 C 0 0 0 0 0 0 + -5.4774 0.7633 -0.0773 C 0 0 0 0 0 0 + -3.3697 -2.0687 0.7711 C 0 0 0 0 0 0 + -2.0576 -1.5983 0.6743 C 0 0 0 0 0 0 + -1.7961 -0.2794 0.3168 C 0 0 0 0 0 0 + -2.9149 0.5507 0.0559 C 0 0 0 0 0 0 + -0.5037 0.2117 0.2178 N 0 0 0 0 0 0 + 4.4532 0.4105 0.3362 C 0 0 0 0 0 0 + 5.1101 0.3606 -0.9070 C 0 0 0 0 0 0 + 6.2406 1.1402 -1.1612 C 0 0 0 0 0 0 + 6.7188 1.9828 -0.1620 C 0 0 0 0 0 0 + 6.0708 2.0486 1.0788 C 0 0 0 0 0 0 + 4.9381 1.2715 1.3366 C 0 0 0 0 0 0 + -5.5289 2.0695 -0.5150 N 0 0 0 0 0 0 + -7.9658 -1.6628 0.5254 N 0 0 0 0 0 0 + -2.5762 2.2138 -0.3691 Cl 0 0 0 0 0 0 + 6.7765 0.9873 -2.4098 O 0 0 0 0 0 0 + 7.9283 1.7728 -2.7144 C 0 0 0 0 0 0 + 4.2409 1.2763 2.5156 O 0 0 0 0 0 0 + 4.6856 2.1677 3.5360 C 0 0 0 0 0 0 + 0.7050 -0.5506 0.4860 C 0 0 0 0 0 0 + 3.2225 -0.4456 0.5484 C 0 0 0 0 0 0 + 1.9345 0.3294 0.2650 C 0 0 0 0 0 0 + -3.5275 -3.1088 1.0562 H 0 0 0 0 0 0 + -1.2521 -2.2967 0.8893 H 0 0 0 0 0 0 + -0.4002 1.1926 -0.0465 H 0 0 0 0 0 0 + 4.7329 -0.2959 -1.6910 H 0 0 0 0 0 0 + 7.5950 2.6092 -0.3081 H 0 0 0 0 0 0 + 6.4846 2.7246 1.8230 H 0 0 0 0 0 0 + -4.7938 2.7114 -0.2367 H 0 0 0 0 0 0 + -6.4535 2.4706 -0.6288 H 0 0 0 0 0 0 + -8.0348 -2.6322 0.7969 H 0 0 0 0 0 0 + -8.7973 -1.1206 0.3435 H 0 0 0 0 0 0 + 8.2279 1.5395 -3.7406 H 0 0 0 0 0 0 + 8.7644 1.5165 -2.0556 H 0 0 0 0 0 0 + 7.6983 2.8424 -2.6684 H 0 0 0 0 0 0 + 4.0128 2.0548 4.3915 H 0 0 0 0 0 0 + 4.6285 3.2089 3.2021 H 0 0 0 0 0 0 + 5.6957 1.9099 3.8702 H 0 0 0 0 0 0 + 0.7543 -1.4186 -0.1819 H 0 0 0 0 0 0 + 0.6951 -0.9104 1.5216 H 0 0 0 0 0 0 + 3.2180 -0.8386 1.5727 H 0 0 0 0 0 0 + 3.2764 -1.3284 -0.1019 H 0 0 0 0 0 0 + 1.8737 1.2146 0.9111 H 0 0 0 0 0 0 + 1.9407 0.7028 -0.7675 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 25 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 23 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 27 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 27 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +13-13 + +> <Family> +G.1 + +> <PC_uM> +26.000000 + +> <TG_uM> +1.000000 + +> <RL_uM> +1.900000 + +> <set> +1 + +$$$$ +13-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.8968 1.0587 -2.6571 N 0 0 0 0 0 0 + -4.6953 -0.1248 -3.2229 C 0 0 0 0 0 0 + -3.4987 -0.6823 -3.3754 N 0 0 0 0 0 0 + -2.4290 -0.0119 -2.9327 C 0 0 0 0 0 0 + -2.4952 1.2424 -2.3188 C 0 0 0 0 0 0 + -3.8178 1.7304 -2.2130 C 0 0 0 0 0 0 + -1.1962 -0.6183 -3.1072 C 0 0 0 0 0 0 + -0.0028 -0.0222 -2.6917 C 0 0 0 0 0 0 + -0.0033 1.2236 -2.0729 C 0 0 0 0 0 0 + -1.2623 1.8496 -1.8920 C 0 0 0 0 0 0 + 1.1626 1.8348 -1.6443 N 0 0 0 0 0 0 + 2.6787 0.2280 -0.5592 C 0 0 0 0 0 0 + 2.1920 0.4471 0.7459 C 0 0 0 0 0 0 + 2.3601 -0.5108 1.7516 C 0 0 0 0 0 0 + 3.0408 -1.6990 1.4464 C 0 0 0 0 0 0 + 3.5838 -1.8964 0.1721 C 0 0 0 0 0 0 + 3.3851 -0.9515 -0.8326 C 0 0 0 0 0 0 + -4.1217 2.9591 -1.6335 N 0 0 0 0 0 0 + -5.7773 -0.8128 -3.6764 N 0 0 0 0 0 0 + -1.2561 3.4139 -1.1086 Cl 0 0 0 0 0 0 + 1.9085 -0.3862 3.0405 O 0 0 0 0 0 0 + 1.1255 0.7657 3.3450 C 0 0 0 0 0 0 + 2.5005 1.2675 -1.6472 C 0 0 0 0 0 0 + 3.2295 -2.6499 2.4219 O 0 0 0 0 0 0 + 2.1597 -3.6000 2.3809 C 0 0 0 0 0 0 + 4.2592 -3.0474 -0.1431 O 0 0 0 0 0 0 + 5.6377 -2.9226 0.2236 C 0 0 0 0 0 0 + -1.1475 -1.5959 -3.5865 H 0 0 0 0 0 0 + 0.9215 -0.5651 -2.8720 H 0 0 0 0 0 0 + 1.0723 2.7595 -1.2238 H 0 0 0 0 0 0 + 1.6733 1.3819 0.9435 H 0 0 0 0 0 0 + 3.7858 -1.1349 -1.8276 H 0 0 0 0 0 0 + -3.8581 3.0160 -0.6504 H 0 0 0 0 0 0 + -3.6938 3.7479 -2.1168 H 0 0 0 0 0 0 + -5.6493 -1.7126 -4.1152 H 0 0 0 0 0 0 + -6.7004 -0.4159 -3.5796 H 0 0 0 0 0 0 + 0.8142 0.6889 4.3912 H 0 0 0 0 0 0 + 0.2200 0.8010 2.7298 H 0 0 0 0 0 0 + 1.7158 1.6817 3.2396 H 0 0 0 0 0 0 + 3.2245 2.0704 -1.4639 H 0 0 0 0 0 0 + 2.7369 0.8592 -2.6365 H 0 0 0 0 0 0 + 2.3338 -4.3321 3.1751 H 0 0 0 0 0 0 + 2.1398 -4.1348 1.4251 H 0 0 0 0 0 0 + 1.1934 -3.1187 2.5683 H 0 0 0 0 0 0 + 6.1481 -3.8409 -0.0824 H 0 0 0 0 0 0 + 5.7532 -2.8156 1.3073 H 0 0 0 0 0 0 + 6.1104 -2.0816 -0.2958 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 23 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 24 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +13-14 + +> <Family> +G.1 + +> <PC_uM> +0.033000 + +> <TG_uM> +0.007000 + +> <RL_uM> +0.006000 + +> <set> +1 + +$$$$ +13-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.4683 -2.6785 3.4405 N 0 0 0 0 0 0 + -4.0750 -3.9236 3.6760 C 0 0 0 0 0 0 + -2.8025 -4.2953 3.7720 N 0 0 0 0 0 0 + -1.8581 -3.3571 3.6352 C 0 0 0 0 0 0 + -2.1303 -2.0057 3.3910 C 0 0 0 0 0 0 + -3.5160 -1.7375 3.3003 C 0 0 0 0 0 0 + -0.5432 -3.7759 3.7544 C 0 0 0 0 0 0 + 0.5319 -2.8940 3.6410 C 0 0 0 0 0 0 + 0.3205 -1.5385 3.4018 C 0 0 0 0 0 0 + -1.0179 -1.0978 3.2716 C 0 0 0 0 0 0 + 1.4415 -0.7219 3.2448 N 0 0 0 0 0 0 + 2.7395 1.8883 0.7736 C 0 0 0 0 0 0 + 1.8461 2.0427 -0.3011 C 0 0 0 0 0 0 + 2.2680 2.6103 -1.5051 C 0 0 0 0 0 0 + 3.6030 3.0306 -1.6228 C 0 0 0 0 0 0 + 4.5018 2.9285 -0.5475 C 0 0 0 0 0 0 + 4.0619 2.3462 0.6430 C 0 0 0 0 0 0 + -4.0216 -0.4690 3.0327 N 0 0 0 0 0 0 + -5.0320 -4.8775 3.8321 N 0 0 0 0 0 0 + -1.2926 0.6137 3.0541 Cl 0 0 0 0 0 0 + 1.4758 2.7997 -2.6078 O 0 0 0 0 0 0 + 0.1204 2.3674 -2.5245 C 0 0 0 0 0 0 + 4.0229 3.6224 -2.7960 O 0 0 0 0 0 0 + 4.5287 2.6195 -3.6845 C 0 0 0 0 0 0 + 5.7630 3.4210 -0.7661 O 0 0 0 0 0 0 + 6.6919 3.3369 0.3125 C 0 0 0 0 0 0 + 1.7373 -0.1557 1.9265 C 0 0 0 0 0 0 + 2.2778 1.2728 2.0789 C 0 0 0 0 0 0 + -0.3337 -4.8291 3.9418 H 0 0 0 0 0 0 + 1.5437 -3.2860 3.7346 H 0 0 0 0 0 0 + 2.2738 -1.0084 3.7642 H 0 0 0 0 0 0 + 0.8169 1.7171 -0.1693 H 0 0 0 0 0 0 + 4.7300 2.2416 1.4939 H 0 0 0 0 0 0 + -3.7443 0.2295 3.7219 H 0 0 0 0 0 0 + -3.7598 -0.1185 2.1126 H 0 0 0 0 0 0 + -4.7634 -5.8295 4.0317 H 0 0 0 0 0 0 + -6.0067 -4.6188 3.7870 H 0 0 0 0 0 0 + -0.3572 2.5833 -3.4848 H 0 0 0 0 0 0 + -0.4207 2.9215 -1.7509 H 0 0 0 0 0 0 + 0.0610 1.2869 -2.3585 H 0 0 0 0 0 0 + 4.8946 3.1261 -4.5824 H 0 0 0 0 0 0 + 3.7387 1.9227 -3.9852 H 0 0 0 0 0 0 + 5.3661 2.0732 -3.2377 H 0 0 0 0 0 0 + 7.6342 3.7779 -0.0263 H 0 0 0 0 0 0 + 6.8883 2.2940 0.5820 H 0 0 0 0 0 0 + 6.3461 3.9141 1.1761 H 0 0 0 0 0 0 + 0.8577 -0.1659 1.2727 H 0 0 0 0 0 0 + 2.4892 -0.7892 1.4394 H 0 0 0 0 0 0 + 1.5119 1.9252 2.5155 H 0 0 0 0 0 0 + 3.1075 1.2643 2.7977 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 27 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 25 1 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 28 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +13-15 + +> <Family> +G.1 + +> <PC_uM> +43.000000 + +> <TG_uM> +2.600000 + +> <RL_uM> +5.400000 + +> <set> +0 + +$$$$ +13-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -6.7448 -0.2467 0.0952 N 0 0 0 0 0 0 + -6.7975 -1.5484 0.3508 C 0 0 0 0 0 0 + -5.7277 -2.3149 0.5325 N 0 0 0 0 0 0 + -4.5220 -1.7408 0.4548 C 0 0 0 0 0 0 + -4.3217 -0.3803 0.2001 C 0 0 0 0 0 0 + -5.5303 0.3293 0.0320 C 0 0 0 0 0 0 + -3.4259 -2.5664 0.6400 C 0 0 0 0 0 0 + -2.1132 -2.0911 0.5845 C 0 0 0 0 0 0 + -1.8500 -0.7470 0.3397 C 0 0 0 0 0 0 + -2.9677 0.1036 0.1491 C 0 0 0 0 0 0 + -0.5568 -0.2505 0.2880 N 0 0 0 0 0 0 + 4.3915 -0.0523 0.5210 C 0 0 0 0 0 0 + 5.0904 0.0458 -0.6933 C 0 0 0 0 0 0 + 6.2162 0.8645 -0.8006 C 0 0 0 0 0 0 + 6.6221 1.6081 0.3214 C 0 0 0 0 0 0 + 5.9463 1.5107 1.5502 C 0 0 0 0 0 0 + 4.8254 0.6834 1.6364 C 0 0 0 0 0 0 + -5.5801 1.6677 -0.2945 N 0 0 0 0 0 0 + -8.0212 -2.1367 0.4284 N 0 0 0 0 0 0 + -2.6269 1.7964 -0.1332 Cl 0 0 0 0 0 0 + 6.9767 1.0132 -1.9319 O 0 0 0 0 0 0 + 6.6096 0.2371 -3.0706 C 0 0 0 0 0 0 + 7.7501 2.3977 0.2339 O 0 0 0 0 0 0 + 7.3836 3.7217 -0.1710 C 0 0 0 0 0 0 + 6.4575 2.2543 2.5827 O 0 0 0 0 0 0 + 5.7818 2.1797 3.8363 C 0 0 0 0 0 0 + 0.6496 -1.0348 0.4952 C 0 0 0 0 0 0 + 3.1642 -0.9294 0.6238 C 0 0 0 0 0 0 + 1.8798 -0.1351 0.3847 C 0 0 0 0 0 0 + -3.5852 -3.6265 0.8363 H 0 0 0 0 0 0 + -1.3087 -2.8061 0.7408 H 0 0 0 0 0 0 + -0.4507 0.7469 0.0964 H 0 0 0 0 0 0 + 4.7311 -0.5334 -1.5406 H 0 0 0 0 0 0 + 4.2647 0.5864 2.5632 H 0 0 0 0 0 0 + -4.8457 2.2834 0.0395 H 0 0 0 0 0 0 + -6.5041 2.0778 -0.3757 H 0 0 0 0 0 0 + -8.0903 -3.1251 0.6206 H 0 0 0 0 0 0 + -8.8529 -1.5808 0.2950 H 0 0 0 0 0 0 + 7.3269 0.4562 -3.8673 H 0 0 0 0 0 0 + 5.6145 0.5163 -3.4318 H 0 0 0 0 0 0 + 6.6695 -0.8344 -2.8535 H 0 0 0 0 0 0 + 8.2991 4.3184 -0.2245 H 0 0 0 0 0 0 + 6.7152 4.1905 0.5593 H 0 0 0 0 0 0 + 6.9210 3.7199 -1.1640 H 0 0 0 0 0 0 + 6.3138 2.8278 4.5394 H 0 0 0 0 0 0 + 5.8070 1.1611 4.2370 H 0 0 0 0 0 0 + 4.7550 2.5504 3.7525 H 0 0 0 0 0 0 + 0.7105 -1.8308 -0.2562 H 0 0 0 0 0 0 + 0.6257 -1.4975 1.4888 H 0 0 0 0 0 0 + 3.1412 -1.4005 1.6147 H 0 0 0 0 0 0 + 3.2398 -1.7522 -0.0984 H 0 0 0 0 0 0 + 1.8028 0.6844 1.1113 H 0 0 0 0 0 0 + 1.9068 0.3346 -0.6073 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 30 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 27 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 25 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 29 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 28 29 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 29 53 1 0 0 0 +M END +> <Name> +13-16 + +> <Family> +G.1 + +> <PC_uM> +95.000000 + +> <TG_uM> +14.000000 + +> <RL_uM> +19.000000 + +> <set> +2 + +$$$$ +13-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.4914 -0.0951 -1.7336 N 0 0 0 0 0 0 + -4.2056 -0.9118 -2.7394 C 0 0 0 0 0 0 + -3.0252 -0.9582 -3.3477 N 0 0 0 0 0 0 + -2.0623 -0.1337 -2.9205 C 0 0 0 0 0 0 + -2.2248 0.7741 -1.8677 C 0 0 0 0 0 0 + -3.5197 0.7307 -1.3035 C 0 0 0 0 0 0 + -0.8463 -0.2043 -3.5788 C 0 0 0 0 0 0 + 0.2381 0.6028 -3.2312 C 0 0 0 0 0 0 + 0.1386 1.5204 -2.1866 C 0 0 0 0 0 0 + -1.1032 1.6006 -1.5066 C 0 0 0 0 0 0 + 1.2261 2.3354 -1.8451 N 0 0 0 0 0 0 + 2.5708 0.6376 -0.6347 C 0 0 0 0 0 0 + 2.1096 0.8883 0.6734 C 0 0 0 0 0 0 + 2.0885 -0.1238 1.6383 C 0 0 0 0 0 0 + 2.5618 -1.3980 1.2915 C 0 0 0 0 0 0 + 3.0818 -1.6377 0.0140 C 0 0 0 0 0 0 + 3.0604 -0.6363 -0.9549 C 0 0 0 0 0 0 + -3.9143 1.5615 -0.2592 N 0 0 0 0 0 0 + -5.1798 -1.7538 -3.1771 N 0 0 0 0 0 0 + -1.2180 2.7149 -0.1633 Cl 0 0 0 0 0 0 + 1.6407 0.0264 2.9256 O 0 0 0 0 0 0 + 0.9782 1.2494 3.2407 C 0 0 0 0 0 0 + 2.5632 1.7399 -1.6769 C 0 0 0 0 0 0 + 2.5714 -2.4031 2.2310 O 0 0 0 0 0 0 + 1.3697 -3.1746 2.1269 C 0 0 0 0 0 0 + 3.5600 -2.8731 -0.3412 O 0 0 0 0 0 0 + 4.9265 -3.0051 0.0676 C 0 0 0 0 0 0 + 1.1947 3.6668 -2.4553 C 0 0 0 0 0 0 + -0.7257 -0.9076 -4.4024 H 0 0 0 0 0 0 + 1.1571 0.5061 -3.8053 H 0 0 0 0 0 0 + 1.7608 1.8933 0.8998 H 0 0 0 0 0 0 + 3.4310 -0.8490 -1.9559 H 0 0 0 0 0 0 + -3.3449 1.4516 0.5785 H 0 0 0 0 0 0 + -3.9134 2.5499 -0.5079 H 0 0 0 0 0 0 + -4.9894 -2.3881 -3.9385 H 0 0 0 0 0 0 + -6.0858 -1.7446 -2.7316 H 0 0 0 0 0 0 + 0.6179 1.1768 4.2712 H 0 0 0 0 0 0 + 0.1077 1.4040 2.5952 H 0 0 0 0 0 0 + 1.6707 2.0953 3.1884 H 0 0 0 0 0 0 + 3.2701 2.5090 -1.3382 H 0 0 0 0 0 0 + 2.9448 1.3787 -2.6399 H 0 0 0 0 0 0 + 1.4049 -3.9501 2.8975 H 0 0 0 0 0 0 + 1.2978 -3.6687 1.1522 H 0 0 0 0 0 0 + 0.4833 -2.5566 2.3068 H 0 0 0 0 0 0 + 5.2787 -3.9885 -0.2577 H 0 0 0 0 0 0 + 5.0244 -2.9547 1.1570 H 0 0 0 0 0 0 + 5.5551 -2.2441 -0.4077 H 0 0 0 0 0 0 + 1.4597 3.6087 -3.5172 H 0 0 0 0 0 0 + 1.9120 4.3288 -1.9586 H 0 0 0 0 0 0 + 0.2091 4.1367 -2.3704 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 20 1 0 0 0 + 11 23 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 24 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +13-17 + +> <Family> +G.1 + +> <PC_uM> +0.170000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.038000 + +> <set> +0 + +$$$$ +14-28 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -5.6990 -0.4724 -1.1305 N 0 0 0 0 0 0 + -5.6272 -1.7482 -0.7737 C 0 0 0 0 0 0 + -4.5637 -2.3009 -0.2000 N 0 0 0 0 0 0 + -3.4971 -1.5267 0.0309 C 0 0 0 0 0 0 + -3.4316 -0.1662 -0.2973 C 0 0 0 0 0 0 + -4.6238 0.3039 -0.8967 C 0 0 0 0 0 0 + -2.4084 -2.1386 0.6288 C 0 0 0 0 0 0 + -1.2354 -1.4450 0.9212 C 0 0 0 0 0 0 + -1.1193 -0.0852 0.6187 C 0 0 0 0 0 0 + -2.2158 0.5512 0.0010 C 0 0 0 0 0 0 + 0.1919 0.6054 0.9401 C 0 0 0 0 0 0 + 1.1468 0.3710 -0.1299 N 0 0 0 0 0 0 + 2.4627 0.8107 -0.1662 C 0 0 0 0 0 0 + 3.2379 0.3900 -1.2673 C 0 0 0 0 0 0 + 4.5796 0.7529 -1.4276 C 0 0 0 0 0 0 + 5.1757 1.5603 -0.4694 C 0 0 0 0 0 0 + 4.4359 1.9964 0.6344 C 0 0 0 0 0 0 + 3.0898 1.6323 0.7983 C 0 0 0 0 0 0 + -4.7930 1.6249 -1.3016 N 0 0 0 0 0 0 + -6.7066 -2.5412 -1.0096 N 0 0 0 0 0 0 + -2.0658 2.2385 -0.4096 Cl 0 0 0 0 0 0 + 2.3333 2.0410 1.8682 O 0 0 0 0 0 0 + 2.9396 2.8954 2.8352 C 0 0 0 0 0 0 + 5.1834 0.2562 -2.5498 O 0 0 0 0 0 0 + 6.5564 0.5938 -2.7433 C 0 0 0 0 0 0 + -2.4624 -3.1978 0.8784 H 0 0 0 0 0 0 + -0.4065 -1.9805 1.3836 H 0 0 0 0 0 0 + 0.5749 0.1929 1.8827 H 0 0 0 0 0 0 + 0.0349 1.6747 1.1068 H 0 0 0 0 0 0 + 0.8183 -0.2012 -0.9058 H 0 0 0 0 0 0 + 2.7824 -0.2451 -2.0271 H 0 0 0 0 0 0 + 6.2134 1.8747 -0.5418 H 0 0 0 0 0 0 + 4.9513 2.6266 1.3545 H 0 0 0 0 0 0 + -4.7215 2.2926 -0.5347 H 0 0 0 0 0 0 + -4.1345 1.9110 -2.0249 H 0 0 0 0 0 0 + -6.6758 -3.5184 -0.7591 H 0 0 0 0 0 0 + -7.5264 -2.1502 -1.4503 H 0 0 0 0 0 0 + 2.1855 3.1223 3.5949 H 0 0 0 0 0 0 + 3.2527 3.8426 2.3843 H 0 0 0 0 0 0 + 3.7741 2.3931 3.3349 H 0 0 0 0 0 0 + 6.8880 0.1216 -3.6730 H 0 0 0 0 0 0 + 7.1759 0.2015 -1.9300 H 0 0 0 0 0 0 + 6.6836 1.6756 -2.8540 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 22 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +14-28 + +> <Family> +G.1 + +> <PC_uM> +0.051000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.044000 + +> <set> +0 + +$$$$ +14-29 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.4812 -2.2102 1.8582 N 0 0 0 0 0 0 + -5.5892 -3.0236 0.8154 C 0 0 0 0 0 0 + -4.5631 -3.4098 0.0651 N 0 0 0 0 0 0 + -3.3454 -2.9502 0.3752 C 0 0 0 0 0 0 + -3.0849 -2.0856 1.4465 C 0 0 0 0 0 0 + -4.2543 -1.7500 2.1682 C 0 0 0 0 0 0 + -2.3021 -3.3704 -0.4328 C 0 0 0 0 0 0 + -0.9863 -2.9644 -0.2180 C 0 0 0 0 0 0 + -0.6713 -2.1128 0.8434 C 0 0 0 0 0 0 + -1.7231 -1.6646 1.6680 C 0 0 0 0 0 0 + 0.7733 -1.6937 1.0185 C 0 0 0 0 0 0 + 1.0291 -0.4698 0.2781 N 0 0 0 0 0 0 + 2.2470 0.1794 0.2242 C 0 0 0 0 0 0 + 2.3418 1.3670 -0.5132 C 0 0 0 0 0 0 + 3.5437 2.0714 -0.5879 C 0 0 0 0 0 0 + 4.6909 1.5732 0.0315 C 0 0 0 0 0 0 + 4.6228 0.4004 0.7946 C 0 0 0 0 0 0 + 3.4005 -0.2841 0.8808 C 0 0 0 0 0 0 + -4.2383 -0.9114 3.2793 N 0 0 0 0 0 0 + -6.8246 -3.4914 0.4922 N 0 0 0 0 0 0 + -1.3368 -0.5698 2.9681 Cl 0 0 0 0 0 0 + 3.5899 3.2186 -1.3378 O 0 0 0 0 0 0 + 3.2932 4.3509 -0.5126 C 0 0 0 0 0 0 + 5.7886 0.0130 1.4050 O 0 0 0 0 0 0 + 5.7555 -1.1856 2.1764 C 0 0 0 0 0 0 + 5.8686 2.2773 -0.0502 O 0 0 0 0 0 0 + 6.6187 1.8414 -1.1892 C 0 0 0 0 0 0 + -2.5106 -4.0384 -1.2686 H 0 0 0 0 0 0 + -0.2076 -3.3203 -0.8922 H 0 0 0 0 0 0 + 1.4241 -2.4963 0.6476 H 0 0 0 0 0 0 + 1.0173 -1.5752 2.0798 H 0 0 0 0 0 0 + 0.2483 -0.0777 -0.2448 H 0 0 0 0 0 0 + 1.4686 1.7563 -1.0332 H 0 0 0 0 0 0 + 3.3342 -1.1971 1.4642 H 0 0 0 0 0 0 + -3.6849 -1.2792 4.0524 H 0 0 0 0 0 0 + -3.8955 0.0258 3.0702 H 0 0 0 0 0 0 + -6.9355 -4.1114 -0.2963 H 0 0 0 0 0 0 + -7.6241 -3.2142 1.0422 H 0 0 0 0 0 0 + 3.3252 5.2423 -1.1461 H 0 0 0 0 0 0 + 4.0398 4.4697 0.2803 H 0 0 0 0 0 0 + 2.2883 4.2746 -0.0830 H 0 0 0 0 0 0 + 6.7607 -1.3519 2.5748 H 0 0 0 0 0 0 + 5.4974 -2.0480 1.5533 H 0 0 0 0 0 0 + 5.0716 -1.0869 3.0256 H 0 0 0 0 0 0 + 7.5436 2.4251 -1.2215 H 0 0 0 0 0 0 + 6.0707 2.0237 -2.1200 H 0 0 0 0 0 0 + 6.8875 0.7827 -1.1059 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +14-29 + +> <Family> +G.1 + +> <PC_uM> +0.033000 + +> <TG_uM> +0.005200 + +> <RL_uM> +0.005900 + +> <set> +0 + +$$$$ +14-30 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.9722 -1.6382 2.5461 N 0 0 0 0 0 0 + -5.2818 -2.7880 1.9611 C 0 0 0 0 0 0 + -4.4144 -3.5372 1.2892 N 0 0 0 0 0 0 + -3.1506 -3.1090 1.1947 C 0 0 0 0 0 0 + -2.6842 -1.9159 1.7621 C 0 0 0 0 0 0 + -3.6995 -1.2097 2.4491 C 0 0 0 0 0 0 + -2.2754 -3.9183 0.4895 C 0 0 0 0 0 0 + -0.9331 -3.5870 0.3155 C 0 0 0 0 0 0 + -0.4192 -2.4050 0.8546 C 0 0 0 0 0 0 + -1.2944 -1.5738 1.5848 C 0 0 0 0 0 0 + 1.0478 -2.0858 0.6301 C 0 0 0 0 0 0 + 1.2361 -0.9881 -0.3329 N 0 0 0 0 0 0 + 2.2937 -0.0896 -0.1643 C 0 0 0 0 0 0 + 2.1800 1.2260 -0.6405 C 0 0 0 0 0 0 + 3.2150 2.1464 -0.4711 C 0 0 0 0 0 0 + 4.4119 1.7578 0.1312 C 0 0 0 0 0 0 + 4.5528 0.4601 0.6378 C 0 0 0 0 0 0 + 3.4948 -0.4486 0.4804 C 0 0 0 0 0 0 + -3.4694 0.0048 3.0895 N 0 0 0 0 0 0 + -6.5645 -3.2301 2.0535 N 0 0 0 0 0 0 + -0.6458 -0.1193 2.2948 Cl 0 0 0 0 0 0 + 3.0602 3.4175 -0.9622 O 0 0 0 0 0 0 + 2.4414 4.2475 0.0276 C 0 0 0 0 0 0 + 5.7476 0.1816 1.2517 O 0 0 0 0 0 0 + 5.9109 -1.1225 1.8045 C 0 0 0 0 0 0 + 5.4235 2.6745 0.2925 O 0 0 0 0 0 0 + 6.2828 2.6547 -0.8528 C 0 0 0 0 0 0 + 0.7926 -1.1988 -1.7152 C 0 0 0 0 0 0 + -2.6431 -4.8465 0.0523 H 0 0 0 0 0 0 + -0.2948 -4.2629 -0.2530 H 0 0 0 0 0 0 + 1.5854 -2.9739 0.2726 H 0 0 0 0 0 0 + 1.4807 -1.8509 1.6112 H 0 0 0 0 0 0 + 1.2624 1.5561 -1.1224 H 0 0 0 0 0 0 + 3.6069 -1.4682 0.8362 H 0 0 0 0 0 0 + -2.7823 -0.0612 3.8397 H 0 0 0 0 0 0 + -3.1654 0.7418 2.4542 H 0 0 0 0 0 0 + -6.8259 -4.1032 1.6200 H 0 0 0 0 0 0 + -7.2466 -2.6842 2.5587 H 0 0 0 0 0 0 + 2.3676 5.2585 -0.3839 H 0 0 0 0 0 0 + 3.0457 4.2947 0.9402 H 0 0 0 0 0 0 + 1.4287 3.8984 0.2568 H 0 0 0 0 0 0 + 6.8987 -1.1634 2.2734 H 0 0 0 0 0 0 + 5.8818 -1.8866 1.0209 H 0 0 0 0 0 0 + 5.1645 -1.3181 2.5813 H 0 0 0 0 0 0 + 7.0857 3.3773 -0.6789 H 0 0 0 0 0 0 + 5.7443 2.9567 -1.7575 H 0 0 0 0 0 0 + 6.7381 1.6679 -0.9916 H 0 0 0 0 0 0 + 0.5083 -0.2610 -2.2029 H 0 0 0 0 0 0 + -0.0855 -1.8484 -1.7673 H 0 0 0 0 0 0 + 1.5895 -1.6710 -2.3006 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +14-30 + +> <Family> +G.1 + +> <PC_uM> +0.012000 + +> <TG_uM> +0.006400 + +> <RL_uM> +0.012000 + +> <set> +0 + +$$$$ +9-16a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -5.0342 0.0722 0.5071 N 0 0 0 0 0 0 + -5.0367 -1.2403 0.7372 C 0 0 0 0 0 0 + -3.9892 -1.9327 1.1850 N 0 0 0 0 0 0 + -2.8512 -1.2646 1.4126 C 0 0 0 0 0 0 + -2.7316 0.1130 1.2090 C 0 0 0 0 0 0 + -3.8987 0.7424 0.7599 C 0 0 0 0 0 0 + -1.7397 -1.9648 1.8653 C 0 0 0 0 0 0 + -0.5174 -1.3328 2.1200 C 0 0 0 0 0 0 + -0.3812 0.0429 1.9252 C 0 0 0 0 0 0 + -1.4905 0.7583 1.4574 C 0 0 0 0 0 0 + 0.9381 0.7342 2.1858 C 0 0 0 0 0 0 + 1.8246 0.5518 1.0486 N 0 0 0 0 0 0 + 3.1311 1.0223 0.9816 C 0 0 0 0 0 0 + 3.6851 1.7557 2.0460 C 0 0 0 0 0 0 + 4.9959 2.2277 2.0086 C 0 0 0 0 0 0 + 5.7939 1.9691 0.9024 C 0 0 0 0 0 0 + 5.2963 1.2317 -0.1773 C 0 0 0 0 0 0 + 3.9601 0.7426 -0.1534 C 0 0 0 0 0 0 + -3.9442 2.0980 0.4834 N 0 0 0 0 0 0 + -6.1893 -1.9237 0.5005 N 0 0 0 0 0 0 + 6.1297 0.9770 -1.2798 C 0 0 0 0 0 0 + 5.6745 0.2401 -2.3701 C 0 0 0 0 0 0 + 4.3784 -0.2533 -2.3701 C 0 0 0 0 0 0 + 3.5366 -0.0067 -1.2805 C 0 0 0 0 0 0 + -1.8171 -3.0394 2.0249 H 0 0 0 0 0 0 + 0.3278 -1.9256 2.4677 H 0 0 0 0 0 0 + -1.3930 1.8285 1.2796 H 0 0 0 0 0 0 + 1.3816 0.3121 3.0962 H 0 0 0 0 0 0 + 0.7623 1.8012 2.3684 H 0 0 0 0 0 0 + 1.4042 0.1314 0.2261 H 0 0 0 0 0 0 + 3.1006 1.9849 2.9345 H 0 0 0 0 0 0 + 5.3929 2.7980 2.8464 H 0 0 0 0 0 0 + 6.8158 2.3475 0.8942 H 0 0 0 0 0 0 + -3.4505 2.7323 1.1030 H 0 0 0 0 0 0 + -4.8449 2.4402 0.1613 H 0 0 0 0 0 0 + -6.2249 -2.9182 0.6686 H 0 0 0 0 0 0 + -7.0028 -1.4303 0.1640 H 0 0 0 0 0 0 + 7.1528 1.3534 -1.2973 H 0 0 0 0 0 0 + 6.3334 0.0511 -3.2155 H 0 0 0 0 0 0 + 4.0145 -0.8332 -3.2166 H 0 0 0 0 0 0 + 2.5323 -0.4212 -1.3308 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +9-16a + +> <Family> +G.1 + +> <PC_uM> +0.210000 + +> <TG_uM> +0.027000 + +> <RL_uM> +0.055000 + +> <set> +1 + +$$$$ +9-16b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.9867 0.1332 -0.5004 N 0 0 0 0 0 0 + -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 0 + -3.9974 -1.9346 0.0633 N 0 0 0 0 0 0 + -2.8398 -1.3126 0.3203 C 0 0 0 0 0 0 + -2.6816 0.0699 0.1907 C 0 0 0 0 0 0 + -3.8313 0.7559 -0.2181 C 0 0 0 0 0 0 + -1.7465 -2.0680 0.7264 C 0 0 0 0 0 0 + -0.5043 -1.4864 1.0050 C 0 0 0 0 0 0 + -0.3302 -0.1069 0.8851 C 0 0 0 0 0 0 + -1.4213 0.6647 0.4658 C 0 0 0 0 0 0 + 1.0121 0.5318 1.1605 C 0 0 0 0 0 0 + 1.8059 0.5464 -0.0553 N 0 0 0 0 0 0 + 3.0828 1.0577 -0.1482 C 0 0 0 0 0 0 + 3.7446 1.0076 -1.3839 C 0 0 0 0 0 0 + 5.0410 1.5119 -1.5408 C 0 0 0 0 0 0 + 5.6956 2.0777 -0.4531 C 0 0 0 0 0 0 + 5.0626 2.1407 0.7836 C 0 0 0 0 0 0 + 3.7648 1.6335 0.9306 C 0 0 0 0 0 0 + -3.8378 2.1248 -0.4237 N 0 0 0 0 0 0 + -6.1980 -1.8263 -0.6104 N 0 0 0 0 0 0 + 7.2886 2.7013 -0.6366 Cl 0 0 0 0 0 0 + -1.8544 -3.1470 0.8283 H 0 0 0 0 0 0 + 0.3252 -2.1226 1.3114 H 0 0 0 0 0 0 + -1.2919 1.7396 0.3447 H 0 0 0 0 0 0 + 1.5243 -0.0316 1.9501 H 0 0 0 0 0 0 + 0.8578 1.5516 1.5342 H 0 0 0 0 0 0 + 1.3812 0.1356 -0.8847 H 0 0 0 0 0 0 + 3.2500 0.5689 -2.2497 H 0 0 0 0 0 0 + 5.5239 1.4558 -2.5134 H 0 0 0 0 0 0 + 5.5648 2.5813 1.6417 H 0 0 0 0 0 0 + 3.3029 1.7020 1.9133 H 0 0 0 0 0 0 + -3.3226 2.7113 0.2247 H 0 0 0 0 0 0 + -4.7290 2.5094 -0.7234 H 0 0 0 0 0 0 + -6.2598 -2.8277 -0.5000 H 0 0 0 0 0 0 + -6.9978 -1.2934 -0.9186 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +9-16b + +> <Family> +G.1 + +> <PC_uM> +0.600000 + +> <TG_uM> +0.075000 + +> <RL_uM> +0.073000 + +> <set> +0 + +$$$$ +9-16c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -5.1544 -0.1166 -1.3140 N 0 0 0 0 0 0 + -5.1250 -1.2916 -0.6869 C 0 0 0 0 0 0 + -4.0600 -1.7862 -0.0556 N 0 0 0 0 0 0 + -2.9369 -1.0572 -0.0633 C 0 0 0 0 0 0 + -2.8494 0.1876 -0.6920 C 0 0 0 0 0 0 + -4.0339 0.6223 -1.2979 C 0 0 0 0 0 0 + -1.8076 -1.5543 0.5746 C 0 0 0 0 0 0 + -0.5971 -0.8512 0.5952 C 0 0 0 0 0 0 + -0.4887 0.3890 -0.0375 C 0 0 0 0 0 0 + -1.6217 0.9030 -0.6792 C 0 0 0 0 0 0 + 0.8088 1.1658 -0.0076 C 0 0 0 0 0 0 + 1.8552 0.4074 -0.6862 N 0 0 0 0 0 0 + 3.1495 0.9235 -0.6961 C 0 0 0 0 0 0 + 3.6701 1.3818 -1.9183 C 0 0 0 0 0 0 + 4.9257 1.9905 -1.9947 C 0 0 0 0 0 0 + 5.6767 2.1589 -0.8393 C 0 0 0 0 0 0 + 5.1862 1.7091 0.3842 C 0 0 0 0 0 0 + 3.9299 1.0751 0.4673 C 0 0 0 0 0 0 + -4.1121 1.8229 -1.9832 N 0 0 0 0 0 0 + -6.2601 -2.0414 -0.6915 N 0 0 0 0 0 0 + 7.2160 2.9244 -0.9181 Cl 0 0 0 0 0 0 + 3.4836 0.5802 1.8175 C 0 0 0 0 0 0 + -1.8610 -2.5208 1.0737 H 0 0 0 0 0 0 + 0.2635 -1.2836 1.1045 H 0 0 0 0 0 0 + -1.5559 1.8682 -1.1804 H 0 0 0 0 0 0 + 1.0527 1.3716 1.0389 H 0 0 0 0 0 0 + 0.6811 2.1348 -0.5055 H 0 0 0 0 0 0 + 1.5428 -0.0153 -1.5613 H 0 0 0 0 0 0 + 3.0844 1.2813 -2.8316 H 0 0 0 0 0 0 + 5.2960 2.3385 -2.9559 H 0 0 0 0 0 0 + 5.7853 1.8430 1.2836 H 0 0 0 0 0 0 + -3.6300 2.6286 -1.5978 H 0 0 0 0 0 0 + -5.0223 2.0288 -2.3833 H 0 0 0 0 0 0 + -6.2719 -2.9346 -0.2207 H 0 0 0 0 0 0 + -7.0860 -1.6959 -1.1576 H 0 0 0 0 0 0 + 2.9635 1.3775 2.3569 H 0 0 0 0 0 0 + 4.3433 0.2598 2.4162 H 0 0 0 0 0 0 + 2.8247 -0.2895 1.7295 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 22 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +9-16c + +> <Family> +G.1 + +> <PC_uM> +0.330000 + +> <TG_uM> +0.033000 + +> <RL_uM> +0.023000 + +> <set> +2 + +$$$$ +15-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.8193 0.4149 -3.2731 N 0 0 0 0 0 0 + -4.6940 -0.8854 -3.5358 C 0 0 0 0 0 0 + -3.5420 -1.5551 -3.5083 N 0 0 0 0 0 0 + -2.4314 -0.8710 -3.2030 C 0 0 0 0 0 0 + -2.4418 0.4919 -2.9065 C 0 0 0 0 0 0 + -3.7066 1.0895 -2.9422 C 0 0 0 0 0 0 + -1.2130 -1.5336 -3.1833 C 0 0 0 0 0 0 + -0.0119 -0.8749 -2.8803 C 0 0 0 0 0 0 + 0.0071 0.4859 -2.5846 C 0 0 0 0 0 0 + -1.2208 1.1564 -2.6048 C 0 0 0 0 0 0 + 1.1504 1.1904 -2.2811 N 0 0 0 0 0 0 + 2.7442 -0.1487 -0.9336 C 0 0 0 0 0 0 + 2.2065 0.2965 0.2915 C 0 0 0 0 0 0 + 2.4302 -0.3958 1.4833 C 0 0 0 0 0 0 + 3.2215 -1.5392 1.4612 C 0 0 0 0 0 0 + 3.7867 -1.9835 0.2592 C 0 0 0 0 0 0 + 3.5619 -1.2948 -0.9375 C 0 0 0 0 0 0 + -3.8906 2.4406 -2.7036 N 0 0 0 0 0 0 + -5.8202 -1.5786 -3.8562 N 0 0 0 0 0 0 + 1.8298 0.1463 2.5858 O 0 0 0 0 0 0 + 1.9842 -0.5628 3.8142 C 0 0 0 0 0 0 + 2.4999 0.6427 -2.2055 C 0 0 0 0 0 0 + 4.0954 -1.6538 -2.1476 O 0 0 0 0 0 0 + 4.9145 -2.8209 -2.1857 C 0 0 0 0 0 0 + -1.1825 -2.5977 -3.4118 H 0 0 0 0 0 0 + 0.9026 -1.4637 -2.8847 H 0 0 0 0 0 0 + -1.2398 2.2231 -2.3870 H 0 0 0 0 0 0 + 1.0715 2.1854 -2.0767 H 0 0 0 0 0 0 + 1.5949 1.1981 0.3141 H 0 0 0 0 0 0 + 3.4309 -2.1119 2.3608 H 0 0 0 0 0 0 + 4.4051 -2.8763 0.3004 H 0 0 0 0 0 0 + -3.3488 2.8770 -1.9644 H 0 0 0 0 0 0 + -4.8531 2.7605 -2.7647 H 0 0 0 0 0 0 + -5.7612 -2.5640 -4.0653 H 0 0 0 0 0 0 + -6.7073 -1.0988 -3.8906 H 0 0 0 0 0 0 + 1.4191 -0.0250 4.5815 H 0 0 0 0 0 0 + 3.0336 -0.5840 4.1254 H 0 0 0 0 0 0 + 1.5699 -1.5738 3.7417 H 0 0 0 0 0 0 + 3.2132 1.4757 -2.2146 H 0 0 0 0 0 0 + 2.7018 0.0559 -3.1082 H 0 0 0 0 0 0 + 5.2439 -2.9619 -3.2198 H 0 0 0 0 0 0 + 4.3461 -3.7097 -1.8939 H 0 0 0 0 0 0 + 5.8079 -2.6958 -1.5653 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 22 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +15-3 + +> <Family> +G.1 + +> <PC_uM> +4.600000 + +> <TG_uM> +0.160000 + +> <RL_uM> +1.100000 + +> <set> +0 + +$$$$ +15-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -3.0289 1.2469 2.5428 N 0 0 0 0 0 0 + -3.2804 0.3402 3.4866 C 0 0 0 0 0 0 + -2.3476 -0.2634 4.2235 N 0 0 0 0 0 0 + -1.0681 0.0563 3.9905 C 0 0 0 0 0 0 + -0.6849 0.9910 3.0283 C 0 0 0 0 0 0 + -1.7457 1.5808 2.3317 C 0 0 0 0 0 0 + -0.0734 -0.5652 4.7288 C 0 0 0 0 0 0 + 1.2843 -0.2831 4.5235 C 0 0 0 0 0 0 + 1.6975 0.6378 3.5596 C 0 0 0 0 0 0 + 0.6961 1.2710 2.8219 C 0 0 0 0 0 0 + 3.0434 0.8706 3.3912 N 0 0 0 0 0 0 + 3.6481 1.1308 1.0182 C 0 0 0 0 0 0 + 4.1350 -0.1684 0.8053 C 0 0 0 0 0 0 + 4.1540 -0.7321 -0.4728 C 0 0 0 0 0 0 + 3.6882 0.0155 -1.5540 C 0 0 0 0 0 0 + 3.2073 1.3170 -1.3668 C 0 0 0 0 0 0 + 3.1948 1.8720 -0.0853 C 0 0 0 0 0 0 + -1.5418 2.5066 1.3229 N 0 0 0 0 0 0 + -4.5793 0.0048 3.7142 N 0 0 0 0 0 0 + 4.6462 -2.0074 -0.5289 O 0 0 0 0 0 0 + 4.6997 -2.6191 -1.8167 C 0 0 0 0 0 0 + 3.6528 1.7459 2.4013 C 0 0 0 0 0 0 + 2.7862 1.9382 -2.5123 O 0 0 0 0 0 0 + 2.2221 3.2411 -2.3692 C 0 0 0 0 0 0 + -0.3484 -1.2967 5.4872 H 0 0 0 0 0 0 + 2.0205 -0.8061 5.1327 H 0 0 0 0 0 0 + 0.9650 1.9973 2.0602 H 0 0 0 0 0 0 + 3.6996 0.3568 3.9775 H 0 0 0 0 0 0 + 4.5003 -0.7505 1.6507 H 0 0 0 0 0 0 + 3.6846 -0.3887 -2.5628 H 0 0 0 0 0 0 + 2.8343 2.8836 0.0840 H 0 0 0 0 0 0 + -0.8148 3.2027 1.4476 H 0 0 0 0 0 0 + -2.3895 2.8577 0.8872 H 0 0 0 0 0 0 + -4.8040 -0.6762 4.4243 H 0 0 0 0 0 0 + -5.3099 0.4442 3.1740 H 0 0 0 0 0 0 + 5.1155 -3.6234 -1.6908 H 0 0 0 0 0 0 + 5.3635 -2.0639 -2.4873 H 0 0 0 0 0 0 + 3.6974 -2.7239 -2.2446 H 0 0 0 0 0 0 + 4.6982 1.9224 2.6833 H 0 0 0 0 0 0 + 3.1664 2.7288 2.4089 H 0 0 0 0 0 0 + 1.9066 3.5780 -3.3614 H 0 0 0 0 0 0 + 2.9668 3.9518 -1.9964 H 0 0 0 0 0 0 + 1.3358 3.2185 -1.7264 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 22 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +15-4 + +> <Family> +G.1 + +> <PC_uM> +2.200000 + +> <TG_uM> +0.120000 + +> <RL_uM> +0.840000 + +> <set> +0 + +$$$$ +15-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.2576 1.6566 -2.6182 N 0 0 0 0 0 0 + -4.2525 0.3970 -3.0528 C 0 0 0 0 0 0 + -3.1613 -0.3604 -3.1637 N 0 0 0 0 0 0 + -1.9870 0.1861 -2.8231 C 0 0 0 0 0 0 + -1.8705 1.4945 -2.3549 C 0 0 0 0 0 0 + -3.0805 2.1906 -2.2548 C 0 0 0 0 0 0 + -0.8304 -0.5696 -2.9416 C 0 0 0 0 0 0 + 0.4321 -0.0549 -2.6108 C 0 0 0 0 0 0 + 0.5784 1.2491 -2.1452 C 0 0 0 0 0 0 + -0.5874 2.0137 -2.0270 C 0 0 0 0 0 0 + 1.7878 1.8146 -1.8095 N 0 0 0 0 0 0 + 3.2672 0.2438 -0.6114 C 0 0 0 0 0 0 + 3.0166 0.7557 0.6738 C 0 0 0 0 0 0 + 3.2002 -0.0358 1.8071 C 0 0 0 0 0 0 + 3.6471 -1.3499 1.6847 C 0 0 0 0 0 0 + 3.9160 -1.8676 0.4145 C 0 0 0 0 0 0 + 3.7343 -1.0797 -0.7339 C 0 0 0 0 0 0 + -3.1397 3.5083 -1.8354 N 0 0 0 0 0 0 + -5.4433 -0.1565 -3.4094 N 0 0 0 0 0 0 + 3.0816 1.1419 -1.8202 C 0 0 0 0 0 0 + 3.9909 -1.5092 -2.0113 O 0 0 0 0 0 0 + 4.4123 -2.8604 -2.1863 C 0 0 0 0 0 0 + 3.7850 -2.0167 2.8719 O 0 0 0 0 0 0 + 4.2328 -3.3697 2.8071 C 0 0 0 0 0 0 + -0.8985 -1.5940 -3.3048 H 0 0 0 0 0 0 + 1.2916 -0.7092 -2.7341 H 0 0 0 0 0 0 + -0.5077 3.0410 -1.6745 H 0 0 0 0 0 0 + 1.7996 2.7760 -1.4721 H 0 0 0 0 0 0 + 2.6704 1.7813 0.7968 H 0 0 0 0 0 0 + 2.9923 0.3826 2.7905 H 0 0 0 0 0 0 + 4.2731 -2.8865 0.3187 H 0 0 0 0 0 0 + -2.5337 3.7995 -1.0751 H 0 0 0 0 0 0 + -4.0729 3.9087 -1.8072 H 0 0 0 0 0 0 + -5.4729 -1.1087 -3.7423 H 0 0 0 0 0 0 + -6.2895 0.3888 -3.3379 H 0 0 0 0 0 0 + 3.8698 1.9045 -1.7853 H 0 0 0 0 0 0 + 3.2201 0.6164 -2.7706 H 0 0 0 0 0 0 + 4.5403 -3.0316 -3.2594 H 0 0 0 0 0 0 + 3.6514 -3.5603 -1.8257 H 0 0 0 0 0 0 + 5.3789 -3.0357 -1.7032 H 0 0 0 0 0 0 + 4.2811 -3.7532 3.8307 H 0 0 0 0 0 0 + 5.2390 -3.4304 2.3797 H 0 0 0 0 0 0 + 3.5247 -3.9922 2.2503 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 20 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +15-5 + +> <Family> +G.1 + +> <PC_uM> +4.400000 + +> <TG_uM> +0.170000 + +> <RL_uM> +1.200000 + +> <set> +1 + +$$$$ +15-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.7354 0.6372 -2.0152 N 0 0 0 0 0 0 + -3.7604 -0.6645 -2.2993 C 0 0 0 0 0 0 + -2.6806 -1.4420 -2.3789 N 0 0 0 0 0 0 + -1.4867 -0.8728 -2.1679 C 0 0 0 0 0 0 + -1.3382 0.4796 -1.8628 C 0 0 0 0 0 0 + -2.5375 1.1964 -1.7803 C 0 0 0 0 0 0 + -0.3418 -1.6499 -2.2597 C 0 0 0 0 0 0 + 0.9396 -1.1142 -2.0599 C 0 0 0 0 0 0 + 1.1177 0.2327 -1.7566 C 0 0 0 0 0 0 + -0.0366 1.0189 -1.6674 C 0 0 0 0 0 0 + 2.3461 0.8224 -1.5623 N 0 0 0 0 0 0 + 3.9008 -0.5630 -0.2530 C 0 0 0 0 0 0 + 3.8462 0.1293 0.9674 C 0 0 0 0 0 0 + 4.1163 -0.5259 2.1707 C 0 0 0 0 0 0 + 4.4506 -1.8786 2.1688 C 0 0 0 0 0 0 + 4.5177 -2.5765 0.9646 C 0 0 0 0 0 0 + 4.2480 -1.9226 -0.2398 C 0 0 0 0 0 0 + -2.5670 2.5547 -1.5154 N 0 0 0 0 0 0 + -4.9715 -1.2419 -2.5250 N 0 0 0 0 0 0 + 3.6357 0.1474 -1.5628 C 0 0 0 0 0 0 + -0.4345 -2.7087 -2.4968 H 0 0 0 0 0 0 + 1.7874 -1.7883 -2.1527 H 0 0 0 0 0 0 + 0.0672 2.0797 -1.4437 H 0 0 0 0 0 0 + 2.3758 1.8108 -1.3159 H 0 0 0 0 0 0 + 3.5889 1.1876 0.9839 H 0 0 0 0 0 0 + 4.0664 0.0214 3.1105 H 0 0 0 0 0 0 + 4.6614 -2.3891 3.1069 H 0 0 0 0 0 0 + 4.7824 -3.6326 0.9619 H 0 0 0 0 0 0 + 4.3102 -2.4844 -1.1713 H 0 0 0 0 0 0 + -1.9188 2.9254 -0.8280 H 0 0 0 0 0 0 + -3.4951 2.9664 -1.4842 H 0 0 0 0 0 0 + -5.0240 -2.2260 -2.7428 H 0 0 0 0 0 0 + -5.8098 -0.6824 -2.4734 H 0 0 0 0 0 0 + 4.4241 0.8980 -1.7001 H 0 0 0 0 0 0 + 3.7188 -0.5328 -2.4185 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 20 1 0 0 0 + 11 24 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +15-2 + +> <Family> +G.1 + +> <PC_uM> +8.700000 + +> <TG_uM> +0.320000 + +> <RL_uM> +0.660000 + +> <set> +0 + +$$$$ +15-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.1152 1.2526 -3.1562 N 0 0 0 0 0 0 + -3.9562 0.1182 -3.8367 C 0 0 0 0 0 0 + -2.7857 -0.4886 -4.0324 N 0 0 0 0 0 0 + -1.6922 0.0867 -3.5159 C 0 0 0 0 0 0 + -1.7369 1.2729 -2.7845 C 0 0 0 0 0 0 + -3.0184 1.8111 -2.6195 C 0 0 0 0 0 0 + -0.4567 -0.5106 -3.7142 C 0 0 0 0 0 0 + 0.7283 0.0442 -3.2079 C 0 0 0 0 0 0 + 0.7145 1.2288 -2.4768 C 0 0 0 0 0 0 + -0.5316 1.8346 -2.2790 C 0 0 0 0 0 0 + 1.8403 1.8296 -1.9609 N 0 0 0 0 0 0 + 3.4088 0.2903 -0.8810 C 0 0 0 0 0 0 + 3.3276 0.6919 0.4657 C 0 0 0 0 0 0 + 3.5291 -0.2252 1.4987 C 0 0 0 0 0 0 + 3.7952 -1.5653 1.1699 C 0 0 0 0 0 0 + 3.9036 -1.9850 -0.1673 C 0 0 0 0 0 0 + 3.7083 -1.0491 -1.1849 C 0 0 0 0 0 0 + -3.2370 2.9989 -1.9433 N 0 0 0 0 0 0 + -5.0649 -0.4634 -4.3694 N 0 0 0 0 0 0 + 3.4867 0.0734 2.8362 O 0 0 0 0 0 0 + 3.2674 1.4368 3.1917 C 0 0 0 0 0 0 + 3.1937 1.2982 -1.9910 C 0 0 0 0 0 0 + 4.2043 -3.3086 -0.3634 O 0 0 0 0 0 0 + 4.2353 -3.7765 -1.7104 C 0 0 0 0 0 0 + 4.0261 -2.4752 2.1810 O 0 0 0 0 0 0 + 2.7925 -3.0913 2.5679 C 0 0 0 0 0 0 + -0.3985 -1.4372 -4.2836 H 0 0 0 0 0 0 + 1.6566 -0.4817 -3.4144 H 0 0 0 0 0 0 + -0.5784 2.7690 -1.7214 H 0 0 0 0 0 0 + 1.7274 2.6951 -1.4352 H 0 0 0 0 0 0 + 3.1045 1.7359 0.6716 H 0 0 0 0 0 0 + 3.7862 -1.3328 -2.2314 H 0 0 0 0 0 0 + -2.6973 3.1808 -1.1030 H 0 0 0 0 0 0 + -4.2085 3.2910 -1.8912 H 0 0 0 0 0 0 + -4.9783 -1.3263 -4.8858 H 0 0 0 0 0 0 + -5.9680 -0.0328 -4.2369 H 0 0 0 0 0 0 + 3.2838 1.5020 4.2838 H 0 0 0 0 0 0 + 2.2844 1.7785 2.8520 H 0 0 0 0 0 0 + 4.0677 2.0775 2.8073 H 0 0 0 0 0 0 + 3.8998 2.1239 -1.8368 H 0 0 0 0 0 0 + 3.4388 0.8824 -2.9751 H 0 0 0 0 0 0 + 4.4388 -4.8513 -1.6839 H 0 0 0 0 0 0 + 5.0430 -3.2973 -2.2729 H 0 0 0 0 0 0 + 3.2672 -3.6327 -2.2014 H 0 0 0 0 0 0 + 3.0166 -3.8205 3.3521 H 0 0 0 0 0 0 + 2.3335 -3.6255 1.7291 H 0 0 0 0 0 0 + 2.0936 -2.3549 2.9789 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 22 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 25 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +15-6 + +> <Family> +G.1 + +> <PC_uM> +6.800000 + +> <TG_uM> +0.084000 + +> <RL_uM> +0.900000 + +> <set> +0 + +$$$$ +15-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -3.1274 -0.2214 2.8458 N 0 0 0 0 0 0 + -3.2933 -1.2281 3.7025 C 0 0 0 0 0 0 + -2.2986 -1.8975 4.2844 N 0 0 0 0 0 0 + -1.0451 -1.5395 3.9778 C 0 0 0 0 0 0 + -0.7491 -0.5012 3.0942 C 0 0 0 0 0 0 + -1.8684 0.1491 2.5619 C 0 0 0 0 0 0 + 0.0113 -2.2265 4.5549 C 0 0 0 0 0 0 + 1.3451 -1.9076 4.2668 C 0 0 0 0 0 0 + 1.6707 -0.8817 3.3790 C 0 0 0 0 0 0 + 0.6078 -0.1852 2.8008 C 0 0 0 0 0 0 + 2.9970 -0.6133 3.1255 N 0 0 0 0 0 0 + 3.3954 -0.0441 0.7566 C 0 0 0 0 0 0 + 3.7694 -1.3457 0.3772 C 0 0 0 0 0 0 + 3.6541 -1.7696 -0.9479 C 0 0 0 0 0 0 + 3.1610 -0.8972 -1.9173 C 0 0 0 0 0 0 + 2.8523 0.4274 -1.5869 C 0 0 0 0 0 0 + 2.9724 0.8448 -0.2491 C 0 0 0 0 0 0 + -1.7553 1.1826 1.6484 N 0 0 0 0 0 0 + -4.5664 -1.6009 4.0050 N 0 0 0 0 0 0 + 3.5099 0.3909 2.2029 C 0 0 0 0 0 0 + 2.3590 1.3350 -2.4919 O 0 0 0 0 0 0 + 3.1886 1.4908 -3.6469 C 0 0 0 0 0 0 + 3.0265 -1.3743 -3.1950 O 0 0 0 0 0 0 + 1.7053 -1.8960 -3.3822 C 0 0 0 0 0 0 + 2.6095 2.1260 0.0982 O 0 0 0 0 0 0 + 3.6998 3.0290 -0.1218 C 0 0 0 0 0 0 + -0.1952 -3.0391 5.2496 H 0 0 0 0 0 0 + 2.1321 -2.4849 4.7507 H 0 0 0 0 0 0 + 0.8084 0.6205 2.0993 H 0 0 0 0 0 0 + 3.7046 -1.1775 3.5944 H 0 0 0 0 0 0 + 4.1372 -2.0486 1.1244 H 0 0 0 0 0 0 + 3.9287 -2.7884 -1.2134 H 0 0 0 0 0 0 + -1.0180 1.8665 1.7814 H 0 0 0 0 0 0 + -2.6376 1.5711 1.3289 H 0 0 0 0 0 0 + -4.7259 -2.3617 4.6486 H 0 0 0 0 0 0 + -5.3431 -1.1169 3.5796 H 0 0 0 0 0 0 + 4.5743 0.5491 2.4159 H 0 0 0 0 0 0 + 3.0169 1.3503 2.3927 H 0 0 0 0 0 0 + 2.8515 0.8251 -4.4462 H 0 0 0 0 0 0 + 4.2505 1.3299 -3.4281 H 0 0 0 0 0 0 + 3.0723 2.5199 -4.0004 H 0 0 0 0 0 0 + 1.6324 -2.2555 -4.4130 H 0 0 0 0 0 0 + 0.9473 -1.1182 -3.2390 H 0 0 0 0 0 0 + 1.5171 -2.7420 -2.7122 H 0 0 0 0 0 0 + 3.4040 4.0076 0.2679 H 0 0 0 0 0 0 + 3.9140 3.1402 -1.1892 H 0 0 0 0 0 0 + 4.5989 2.7072 0.4153 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 20 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 25 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +15-7 + +> <Family> +G.1 + +> <PC_uM> +4.900000 + +> <TG_uM> +0.190000 + +> <RL_uM> +1.300000 + +> <set> +0 + +$$$$ +15-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.9155 1.5457 -2.8941 N 0 0 0 0 0 0 + -4.8268 0.3204 -3.4099 C 0 0 0 0 0 0 + -3.7059 -0.3993 -3.4612 N 0 0 0 0 0 0 + -2.5889 0.1517 -2.9685 C 0 0 0 0 0 0 + -2.5619 1.4269 -2.4053 C 0 0 0 0 0 0 + -3.7977 2.0828 -2.3794 C 0 0 0 0 0 0 + -1.4018 -0.5642 -3.0183 C 0 0 0 0 0 0 + -0.1952 -0.0406 -2.5306 C 0 0 0 0 0 0 + -0.1383 1.2346 -1.9738 C 0 0 0 0 0 0 + -1.3356 1.9565 -1.9183 C 0 0 0 0 0 0 + 1.0112 1.8050 -1.4747 N 0 0 0 0 0 0 + 2.4958 0.1475 -0.3553 C 0 0 0 0 0 0 + 1.7432 0.2237 0.8337 C 0 0 0 0 0 0 + 1.8997 -0.7184 1.8537 C 0 0 0 0 0 0 + 2.8513 -1.7431 1.7078 C 0 0 0 0 0 0 + 3.6253 -1.8107 0.5423 C 0 0 0 0 0 0 + 3.4580 -0.8721 -0.4851 C 0 0 0 0 0 0 + -3.9404 3.3650 -1.8781 N 0 0 0 0 0 0 + -5.9589 -0.2366 -3.9198 N 0 0 0 0 0 0 + 2.3336 1.1906 -1.4491 C 0 0 0 0 0 0 + 2.9485 -2.6218 2.7607 O 0 0 0 0 0 0 + 3.9040 -3.6753 2.6558 C 0 0 0 0 0 0 + 4.1864 -0.8597 -1.6479 O 0 0 0 0 0 0 + 5.1928 -1.8569 -1.8131 C 0 0 0 0 0 0 + 1.1877 -0.7173 3.0282 O 0 0 0 0 0 0 + 0.0971 0.1962 3.1281 C 0 0 0 0 0 0 + -1.4007 -1.5638 -3.4503 H 0 0 0 0 0 0 + 0.6930 -0.6643 -2.6037 H 0 0 0 0 0 0 + -1.3243 2.9592 -1.4933 H 0 0 0 0 0 0 + 0.9646 2.7543 -1.1068 H 0 0 0 0 0 0 + 1.0330 1.0393 0.9382 H 0 0 0 0 0 0 + 4.3636 -2.5967 0.4348 H 0 0 0 0 0 0 + -3.4238 3.6144 -1.0410 H 0 0 0 0 0 0 + -4.8839 3.7388 -1.9179 H 0 0 0 0 0 0 + -5.9264 -1.1661 -4.3119 H 0 0 0 0 0 0 + -6.8264 0.2784 -3.8890 H 0 0 0 0 0 0 + 3.0738 1.9781 -1.2618 H 0 0 0 0 0 0 + 2.5561 0.7770 -2.4394 H 0 0 0 0 0 0 + 3.8445 -4.2703 3.5724 H 0 0 0 0 0 0 + 4.9213 -3.2775 2.5824 H 0 0 0 0 0 0 + 3.6703 -4.3354 1.8143 H 0 0 0 0 0 0 + 5.6708 -1.6882 -2.7829 H 0 0 0 0 0 0 + 4.7542 -2.8600 -1.8279 H 0 0 0 0 0 0 + 5.9643 -1.7689 -1.0412 H 0 0 0 0 0 0 + -0.4141 0.0000 4.0756 H 0 0 0 0 0 0 + -0.6262 0.0408 2.3206 H 0 0 0 0 0 0 + 0.4548 1.2305 3.1504 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 20 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +15-8 + +> <Family> +G.1 + +> <PC_uM> +5.400000 + +> <TG_uM> +0.124000 + +> <RL_uM> +1.600000 + +> <set> +0 + +$$$$ +15-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.5323 -1.0371 2.0990 N 0 0 0 0 0 0 + -5.4366 -2.3503 1.8951 C 0 0 0 0 0 0 + -4.3102 -2.9849 1.5710 N 0 0 0 0 0 0 + -3.1999 -2.2496 1.4302 C 0 0 0 0 0 0 + -3.1790 -0.8673 1.6193 C 0 0 0 0 0 0 + -4.4102 -0.3091 1.9820 C 0 0 0 0 0 0 + -2.0159 -2.8777 1.0761 C 0 0 0 0 0 0 + -0.8231 -2.1625 0.9024 C 0 0 0 0 0 0 + -0.7747 -0.7797 1.0790 C 0 0 0 0 0 0 + -1.9661 -0.1447 1.4357 C 0 0 0 0 0 0 + 0.4181 -0.1197 0.8858 N 0 0 0 0 0 0 + 2.0488 1.6978 0.7628 C 0 0 0 0 0 0 + 3.0331 1.6203 1.7741 C 0 0 0 0 0 0 + 4.3609 1.9660 1.4907 C 0 0 0 0 0 0 + 4.7232 2.3795 0.2093 C 0 0 0 0 0 0 + 3.7541 2.4491 -0.7946 C 0 0 0 0 0 0 + 2.4234 2.1093 -0.5339 C 0 0 0 0 0 0 + -4.5721 1.0512 2.1817 N 0 0 0 0 0 0 + -6.5664 -3.0969 2.0254 N 0 0 0 0 0 0 + 0.6102 1.3129 1.0629 C 0 0 0 0 0 0 + 5.9816 2.7421 -0.1920 O 0 0 0 0 0 0 + 7.0216 2.6644 0.7818 C 0 0 0 0 0 0 + 1.4218 2.1508 -1.4702 O 0 0 0 0 0 0 + 1.7753 2.5205 -2.8018 C 0 0 0 0 0 0 + 2.5938 1.2042 3.0065 O 0 0 0 0 0 0 + 3.5684 1.0074 4.0288 C 0 0 0 0 0 0 + -2.0076 -3.9558 0.9241 H 0 0 0 0 0 0 + 0.0748 -2.7118 0.6215 H 0 0 0 0 0 0 + -1.9817 0.9337 1.5739 H 0 0 0 0 0 0 + 1.2456 -0.6640 0.6497 H 0 0 0 0 0 0 + 5.1119 1.9156 2.2705 H 0 0 0 0 0 0 + 4.0731 2.7757 -1.7809 H 0 0 0 0 0 0 + -3.8368 1.5585 2.6629 H 0 0 0 0 0 0 + -5.5136 1.3375 2.4342 H 0 0 0 0 0 0 + -6.5271 -4.0945 1.8777 H 0 0 0 0 0 0 + -7.4372 -2.6482 2.2687 H 0 0 0 0 0 0 + 0.3532 1.6100 2.0872 H 0 0 0 0 0 0 + -0.0717 1.8728 0.4117 H 0 0 0 0 0 0 + 7.9536 2.9726 0.2985 H 0 0 0 0 0 0 + 7.1529 1.6367 1.1359 H 0 0 0 0 0 0 + 6.8333 3.3516 1.6130 H 0 0 0 0 0 0 + 0.8671 2.4766 -3.4103 H 0 0 0 0 0 0 + 2.4969 1.8159 -3.2284 H 0 0 0 0 0 0 + 2.1508 3.5484 -2.8372 H 0 0 0 0 0 0 + 3.0493 0.6253 4.9131 H 0 0 0 0 0 0 + 4.0430 1.9545 4.3045 H 0 0 0 0 0 0 + 4.3103 0.2602 3.7286 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 20 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 31 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +15-9 + +> <Family> +G.1 + +> <PC_uM> +116.000000 + +> <TG_uM> +0.950000 + +> <RL_uM> +22.700000 + +> <set> +0 + +$$$$ +15-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -4.9162 -0.8123 0.5610 N 0 0 0 0 0 0 + -4.8110 -2.1364 0.4565 C 0 0 0 0 0 0 + -3.6727 -2.7879 0.2194 N 0 0 0 0 0 0 + -2.5593 -2.0600 0.0653 C 0 0 0 0 0 0 + -2.5476 -0.6675 0.1535 C 0 0 0 0 0 0 + -3.7919 -0.0898 0.4309 C 0 0 0 0 0 0 + -1.3621 -2.7074 -0.1979 C 0 0 0 0 0 0 + -0.1649 -2.0020 -0.3796 C 0 0 0 0 0 0 + -0.1259 -0.6098 -0.3059 C 0 0 0 0 0 0 + -1.3299 0.0449 -0.0386 C 0 0 0 0 0 0 + 1.0733 0.0387 -0.4963 N 0 0 0 0 0 0 + 2.7112 1.8343 -0.6748 C 0 0 0 0 0 0 + 3.6986 1.7368 0.3482 C 0 0 0 0 0 0 + 5.0371 2.0971 0.0413 C 0 0 0 0 0 0 + 5.3685 2.5273 -1.2517 C 0 0 0 0 0 0 + 4.4015 2.6032 -2.2496 C 0 0 0 0 0 0 + 3.0852 2.2570 -1.9649 C 0 0 0 0 0 0 + -3.9630 1.2807 0.5255 N 0 0 0 0 0 0 + -5.9433 -2.8767 0.6014 N 0 0 0 0 0 0 + 1.2536 1.4796 -0.4402 C 0 0 0 0 0 0 + 6.0320 2.0206 1.0303 C 0 0 0 0 0 0 + 5.7307 1.5886 2.3206 C 0 0 0 0 0 0 + 4.4294 1.2243 2.6375 C 0 0 0 0 0 0 + 3.4283 1.2962 1.6651 C 0 0 0 0 0 0 + -1.3464 -3.7938 -0.2689 H 0 0 0 0 0 0 + 0.7440 -2.5664 -0.5846 H 0 0 0 0 0 0 + -1.3516 1.1305 0.0211 H 0 0 0 0 0 0 + 1.9054 -0.5161 -0.6900 H 0 0 0 0 0 0 + 6.3938 2.8046 -1.4962 H 0 0 0 0 0 0 + 4.6753 2.9325 -3.2503 H 0 0 0 0 0 0 + 2.3413 2.3192 -2.7592 H 0 0 0 0 0 0 + -3.2460 1.8240 0.9951 H 0 0 0 0 0 0 + -4.9133 1.5805 0.7238 H 0 0 0 0 0 0 + -5.8969 -3.8822 0.5279 H 0 0 0 0 0 0 + -6.8227 -2.4154 0.7819 H 0 0 0 0 0 0 + 0.9254 1.8864 0.5235 H 0 0 0 0 0 0 + 0.6324 1.9622 -1.2055 H 0 0 0 0 0 0 + 7.0608 2.2979 0.8006 H 0 0 0 0 0 0 + 6.5137 1.5340 3.0745 H 0 0 0 0 0 0 + 4.1875 0.8805 3.6417 H 0 0 0 0 0 0 + 2.4240 0.9906 1.9555 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 20 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +15-10 + +> <Family> +G.1 + +> <PC_uM> +0.720000 + +> <TG_uM> +0.099000 + +> <RL_uM> +0.190000 + +> <set> +0 + +$$$$ +10-1a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -3.9443 -1.0128 -1.2435 N 0 0 0 0 0 0 + -3.8520 -2.3274 -1.0468 C 0 0 0 0 0 0 + -2.7045 -2.9987 -0.9487 N 0 0 0 0 0 0 + -1.5653 -2.3065 -1.0669 C 0 0 0 0 0 0 + -1.5391 -0.9242 -1.2747 C 0 0 0 0 0 0 + -2.7993 -0.3184 -1.3358 C 0 0 0 0 0 0 + -0.3555 -2.9847 -0.9862 C 0 0 0 0 0 0 + 0.8746 -2.3272 -1.1132 C 0 0 0 0 0 0 + 0.9143 -0.9495 -1.3299 C 0 0 0 0 0 0 + -0.2948 -0.2498 -1.4103 C 0 0 0 0 0 0 + 2.2428 -0.2871 -1.4682 C 0 0 0 0 0 0 + 3.6287 2.4352 -0.4611 C 0 0 0 0 0 0 + 2.8508 3.4843 0.0498 C 0 0 0 0 0 0 + 3.1514 4.0493 1.2904 C 0 0 0 0 0 0 + 4.2282 3.5690 2.0336 C 0 0 0 0 0 0 + 5.0038 2.5221 1.5384 C 0 0 0 0 0 0 + 4.7048 1.9555 0.2980 C 0 0 0 0 0 0 + -2.9528 1.0379 -1.5652 N 0 0 0 0 0 0 + -5.0084 -3.0362 -0.9401 N 0 0 0 0 0 0 + 2.0882 1.0430 -1.6670 O 0 0 0 0 0 0 + 3.3061 -0.8876 -1.4068 O 0 0 0 0 0 0 + 3.2920 1.8161 -1.7938 C 0 0 0 0 0 0 + -0.3594 -4.0617 -0.8226 H 0 0 0 0 0 0 + 1.7930 -2.9076 -1.0436 H 0 0 0 0 0 0 + -0.2905 0.8237 -1.5851 H 0 0 0 0 0 0 + 2.0029 3.8660 -0.5184 H 0 0 0 0 0 0 + 2.5430 4.8646 1.6783 H 0 0 0 0 0 0 + 4.4620 4.0096 3.0012 H 0 0 0 0 0 0 + 5.8428 2.1442 2.1205 H 0 0 0 0 0 0 + 5.3173 1.1336 -0.0719 H 0 0 0 0 0 0 + -2.3125 1.6801 -1.1099 H 0 0 0 0 0 0 + -3.9161 1.3596 -1.5968 H 0 0 0 0 0 0 + -4.9721 -4.0341 -0.7936 H 0 0 0 0 0 0 + -5.8952 -2.5599 -1.0128 H 0 0 0 0 0 0 + 4.1245 1.2245 -2.1933 H 0 0 0 0 0 0 + 3.0999 2.6085 -2.5264 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 20 1 0 0 0 + 11 21 2 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +10-1a + +> <Family> +G.1 + +> <PC_uM> +2.500000 + +> <TG_uM> +0.360000 + +> <RL_uM> +0.420000 + +> <set> +1 + +$$$$ +10-2a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.5176 -0.1611 1.4137 N 0 0 0 0 0 0 + -4.5340 -1.4721 1.1748 C 0 0 0 0 0 0 + -3.4679 -2.2689 1.2504 N 0 0 0 0 0 0 + -2.2953 -1.7123 1.5796 C 0 0 0 0 0 0 + -2.1583 -0.3488 1.8531 C 0 0 0 0 0 0 + -3.3452 0.3884 1.7682 C 0 0 0 0 0 0 + -1.1637 -2.5162 1.6467 C 0 0 0 0 0 0 + 0.0960 -2.0010 1.9738 C 0 0 0 0 0 0 + 0.2486 -0.6431 2.2518 C 0 0 0 0 0 0 + -0.8814 0.1803 2.1802 C 0 0 0 0 0 0 + 1.6020 -0.0656 2.5752 C 0 0 0 0 0 0 + 3.8513 1.5509 0.1843 C 0 0 0 0 0 0 + 3.0908 1.4532 -0.9899 C 0 0 0 0 0 0 + 3.5865 1.9631 -2.1929 C 0 0 0 0 0 0 + 4.8402 2.5719 -2.2313 C 0 0 0 0 0 0 + 5.6025 2.6730 -1.0689 C 0 0 0 0 0 0 + 5.1111 2.1647 0.1358 C 0 0 0 0 0 0 + -3.3787 1.7559 1.9811 N 0 0 0 0 0 0 + -5.7213 -2.0391 0.8282 N 0 0 0 0 0 0 + 2.1454 0.4627 1.3602 O 0 0 0 0 0 0 + 3.3701 1.0256 1.4932 C 0 0 0 0 0 0 + 4.0070 1.1014 2.5348 O 0 0 0 0 0 0 + -1.2549 -3.5805 1.4334 H 0 0 0 0 0 0 + 0.9524 -2.6738 2.0037 H 0 0 0 0 0 0 + -0.7718 1.2469 2.3731 H 0 0 0 0 0 0 + 2.2625 -0.8437 2.9768 H 0 0 0 0 0 0 + 1.4995 0.7301 3.3233 H 0 0 0 0 0 0 + 2.1093 0.9836 -0.9884 H 0 0 0 0 0 0 + 2.9922 1.8849 -3.1019 H 0 0 0 0 0 0 + 5.2238 2.9685 -3.1700 H 0 0 0 0 0 0 + 6.5815 3.1486 -1.0995 H 0 0 0 0 0 0 + 5.7197 2.2523 1.0343 H 0 0 0 0 0 0 + -2.8112 2.1405 2.7294 H 0 0 0 0 0 0 + -4.2960 2.1822 1.8873 H 0 0 0 0 0 0 + -5.7668 -3.0296 0.6397 H 0 0 0 0 0 0 + -6.5486 -1.4650 0.7595 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 20 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 29 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 +M END +> <Name> +10-2a + +> <Family> +G.1 + +> <PC_uM> +0.600000 + +> <TG_uM> +0.099000 + +> <RL_uM> +0.390000 + +> <set> +0 + +$$$$ +10-3a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.1348 -1.1688 1.8431 N 0 0 0 0 0 0 + -5.1254 -2.4616 1.5196 C 0 0 0 0 0 0 + -4.0485 -3.2455 1.5662 N 0 0 0 0 0 0 + -2.8935 -2.6951 1.9602 C 0 0 0 0 0 0 + -2.7843 -1.3519 2.3296 C 0 0 0 0 0 0 + -3.9800 -0.6272 2.2623 C 0 0 0 0 0 0 + -1.7513 -3.4854 1.9999 C 0 0 0 0 0 0 + -0.5092 -2.9782 2.3983 C 0 0 0 0 0 0 + -0.3852 -1.6422 2.7775 C 0 0 0 0 0 0 + -1.5249 -0.8302 2.7295 C 0 0 0 0 0 0 + 0.9467 -1.0754 3.1964 C 0 0 0 0 0 0 + 3.1842 0.9060 1.0817 C 0 0 0 0 0 0 + 2.3603 1.1030 -0.0395 C 0 0 0 0 0 0 + 2.8411 1.7914 -1.1548 C 0 0 0 0 0 0 + 4.1515 2.3000 -1.1264 C 0 0 0 0 0 0 + 4.9974 2.0886 -0.0238 C 0 0 0 0 0 0 + 4.5008 1.3974 1.0823 C 0 0 0 0 0 0 + -4.0402 0.7228 2.5629 N 0 0 0 0 0 0 + -6.2961 -3.0231 1.1116 N 0 0 0 0 0 0 + 1.4851 -0.3610 2.0777 O 0 0 0 0 0 0 + 2.7062 0.1823 2.2959 C 0 0 0 0 0 0 + 3.3472 0.0963 3.3335 O 0 0 0 0 0 0 + 2.1297 2.0241 -2.3040 O 0 0 0 0 0 0 + 0.8103 1.4880 -2.3785 C 0 0 0 0 0 0 + 4.6434 2.9612 -2.2324 O 0 0 0 0 0 0 + 4.3584 4.3609 -2.1254 C 0 0 0 0 0 0 + 6.2666 2.5965 -0.1320 O 0 0 0 0 0 0 + 7.1688 2.3360 0.9414 C 0 0 0 0 0 0 + -1.8209 -4.5328 1.7091 H 0 0 0 0 0 0 + 0.3554 -3.6410 2.4070 H 0 0 0 0 0 0 + -1.4371 0.2208 3.0026 H 0 0 0 0 0 0 + 1.6290 -1.8812 3.4936 H 0 0 0 0 0 0 + 0.8104 -0.3970 4.0475 H 0 0 0 0 0 0 + 1.3465 0.7155 -0.0242 H 0 0 0 0 0 0 + 5.1183 1.2245 1.9597 H 0 0 0 0 0 0 + -3.4982 1.0661 3.3491 H 0 0 0 0 0 0 + -4.9615 1.1410 2.4728 H 0 0 0 0 0 0 + -6.3217 -4.0010 0.8624 H 0 0 0 0 0 0 + -7.1308 -2.4586 1.0600 H 0 0 0 0 0 0 + 0.4024 1.7451 -3.3607 H 0 0 0 0 0 0 + 0.1614 1.9369 -1.6197 H 0 0 0 0 0 0 + 0.8234 0.3962 -2.2976 H 0 0 0 0 0 0 + 4.7792 4.8549 -3.0063 H 0 0 0 0 0 0 + 4.8270 4.7959 -1.2358 H 0 0 0 0 0 0 + 3.2792 4.5465 -2.1155 H 0 0 0 0 0 0 + 8.1348 2.7770 0.6780 H 0 0 0 0 0 0 + 7.3188 1.2600 1.0777 H 0 0 0 0 0 0 + 6.8256 2.8112 1.8659 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 31 1 0 0 0 + 11 20 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 23 1 0 0 0 + 15 16 1 0 0 0 + 15 25 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 27 28 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 + 28 48 1 0 0 0 +M END +> <Name> +10-3a + +> <Family> +G.1 + +> <PC_uM> +0.560000 + +> <TG_uM> +0.050000 + +> <RL_uM> +0.026000 + +> <set> +2 + +$$$$ +10-4a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.0088 -0.3901 1.6857 N 0 0 0 0 0 0 + -5.2090 -1.6768 1.4015 C 0 0 0 0 0 0 + -4.2607 -2.6138 1.4218 N 0 0 0 0 0 0 + -3.0154 -2.2337 1.7357 C 0 0 0 0 0 0 + -2.6885 -0.9122 2.0496 C 0 0 0 0 0 0 + -3.7650 -0.0183 2.0262 C 0 0 0 0 0 0 + -2.0010 -3.1839 1.7433 C 0 0 0 0 0 0 + -0.6732 -2.8525 2.0383 C 0 0 0 0 0 0 + -0.3290 -1.5355 2.3402 C 0 0 0 0 0 0 + -1.3439 -0.5705 2.3495 C 0 0 0 0 0 0 + 1.1020 -1.1479 2.6132 C 0 0 0 0 0 0 + 3.0990 0.7892 0.2569 C 0 0 0 0 0 0 + 2.4420 0.6603 -0.9807 C 0 0 0 0 0 0 + 2.7345 1.5833 -1.9870 C 0 0 0 0 0 0 + 3.6701 2.6010 -1.7648 C 0 0 0 0 0 0 + 4.3355 2.7149 -0.5428 C 0 0 0 0 0 0 + 4.0500 1.8031 0.4700 C 0 0 0 0 0 0 + -3.6055 1.3317 2.2883 N 0 0 0 0 0 0 + -6.4694 -2.0618 1.0634 N 0 0 0 0 0 0 + 1.5050 -0.2664 1.5575 O 0 0 0 0 0 0 + 2.8390 -0.1321 1.3874 C 0 0 0 0 0 0 + 3.7145 -0.6193 2.0864 O 0 0 0 0 0 0 + 5.2279 3.7479 -0.4701 O 0 0 0 0 0 0 + 5.9453 3.8966 0.7547 C 0 0 0 0 0 0 + 1.5837 -0.3962 -1.1326 O 0 0 0 0 0 0 + 0.7809 -0.4305 -2.3107 C 0 0 0 0 0 0 + -2.2413 -4.2189 1.5033 H 0 0 0 0 0 0 + 0.0844 -3.6351 2.0166 H 0 0 0 0 0 0 + -1.0857 0.4645 2.5720 H 0 0 0 0 0 0 + 1.7414 -2.0379 2.6478 H 0 0 0 0 0 0 + 1.1692 -0.6221 3.5724 H 0 0 0 0 0 0 + 2.2650 1.5382 -2.9662 H 0 0 0 0 0 0 + 3.8832 3.3079 -2.5665 H 0 0 0 0 0 0 + 4.5412 1.8589 1.4376 H 0 0 0 0 0 0 + -2.9745 1.6046 3.0346 H 0 0 0 0 0 0 + -4.4572 1.8825 2.2341 H 0 0 0 0 0 0 + -6.6531 -3.0269 0.8323 H 0 0 0 0 0 0 + -7.2089 -1.3756 1.0297 H 0 0 0 0 0 0 + 6.6208 4.7503 0.6429 H 0 0 0 0 0 0 + 6.5558 3.0118 0.9628 H 0 0 0 0 0 0 + 5.2641 4.1143 1.5839 H 0 0 0 0 0 0 + 0.0954 -1.2789 -2.2203 H 0 0 0 0 0 0 + 1.3984 -0.5944 -3.1996 H 0 0 0 0 0 0 + 0.1773 0.4781 -2.4061 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 20 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +10-4a + +> <Family> +G.1 + +> <PC_uM> +2.400000 + +> <TG_uM> +0.220000 + +> <RL_uM> +0.420000 + +> <set> +1 + +$$$$ +10-5a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -4.6147 0.0111 2.7438 N 0 0 0 0 0 0 + -4.8212 -1.2816 2.4951 C 0 0 0 0 0 0 + -3.8719 -2.2173 2.5168 N 0 0 0 0 0 0 + -2.6207 -1.8301 2.7954 C 0 0 0 0 0 0 + -2.2856 -0.5026 3.0730 C 0 0 0 0 0 0 + -3.3634 0.3908 3.0488 C 0 0 0 0 0 0 + -1.6078 -2.7812 2.8014 C 0 0 0 0 0 0 + -0.2748 -2.4467 3.0663 C 0 0 0 0 0 0 + 0.0776 -1.1256 3.3393 C 0 0 0 0 0 0 + -0.9340 -0.1568 3.3415 C 0 0 0 0 0 0 + 1.5139 -0.7413 3.5910 C 0 0 0 0 0 0 + 3.5955 1.0687 1.1945 C 0 0 0 0 0 0 + 2.9291 0.9649 -0.0345 C 0 0 0 0 0 0 + 3.3445 1.7664 -1.1134 C 0 0 0 0 0 0 + 4.3642 2.7240 -0.9594 C 0 0 0 0 0 0 + 5.0077 2.8288 0.2743 C 0 0 0 0 0 0 + 4.6362 1.9979 1.3380 C 0 0 0 0 0 0 + -3.1988 1.7472 3.2702 N 0 0 0 0 0 0 + -6.0879 -1.6761 2.1941 N 0 0 0 0 0 0 + 1.9408 0.0627 2.4844 O 0 0 0 0 0 0 + 3.2776 0.2241 2.3717 C 0 0 0 0 0 0 + 4.1211 -0.1964 3.1501 O 0 0 0 0 0 0 + 1.9574 0.0099 -0.2138 O 0 0 0 0 0 0 + 0.6569 0.6057 -0.3096 C 0 0 0 0 0 0 + 2.7204 1.6438 -2.3355 O 0 0 0 0 0 0 + 3.3936 0.6599 -3.1297 C 0 0 0 0 0 0 + 4.6545 3.4823 -2.0640 O 0 0 0 0 0 0 + 5.6989 4.4456 -1.9371 C 0 0 0 0 0 0 + -1.8538 -3.8199 2.5855 H 0 0 0 0 0 0 + 0.4800 -3.2320 3.0483 H 0 0 0 0 0 0 + -0.6700 0.8811 3.5392 H 0 0 0 0 0 0 + 2.1384 -1.6384 3.6832 H 0 0 0 0 0 0 + 1.5871 -0.1604 4.5178 H 0 0 0 0 0 0 + 5.8103 3.5410 0.4479 H 0 0 0 0 0 0 + 5.1640 2.0901 2.2870 H 0 0 0 0 0 0 + -2.5495 2.0415 3.9926 H 0 0 0 0 0 0 + -4.0525 2.2956 3.2229 H 0 0 0 0 0 0 + -6.2737 -2.6457 1.9849 H 0 0 0 0 0 0 + -6.8290 -0.9922 2.1552 H 0 0 0 0 0 0 + -0.0808 -0.1669 -0.0719 H 0 0 0 0 0 0 + 0.4657 0.9499 -1.3300 H 0 0 0 0 0 0 + 0.5264 1.4296 0.4015 H 0 0 0 0 0 0 + 2.8753 0.5975 -4.0911 H 0 0 0 0 0 0 + 3.3514 -0.3268 -2.6565 H 0 0 0 0 0 0 + 4.4332 0.9467 -3.3215 H 0 0 0 0 0 0 + 5.8038 4.9516 -2.9017 H 0 0 0 0 0 0 + 6.6544 3.9619 -1.7094 H 0 0 0 0 0 0 + 5.4464 5.2030 -1.1879 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 31 1 0 0 0 + 11 20 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 34 1 0 0 0 + 17 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 27 28 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 + 28 48 1 0 0 0 +M END +> <Name> +10-5a + +> <Family> +G.1 + +> <PC_uM> +1.400000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.500000 + +> <set> +0 + +$$$$ +10-6a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.2992 -1.1708 -1.2901 N 0 0 0 0 0 0 + -5.2555 -2.4886 -1.0959 C 0 0 0 0 0 0 + -4.1607 -3.2375 -1.2294 N 0 0 0 0 0 0 + -3.0277 -2.6256 -1.5967 C 0 0 0 0 0 0 + -2.9548 -1.2499 -1.8295 C 0 0 0 0 0 0 + -4.1554 -0.5575 -1.6330 C 0 0 0 0 0 0 + -1.8751 -3.3847 -1.7605 C 0 0 0 0 0 0 + -0.6584 -2.8149 -2.1545 C 0 0 0 0 0 0 + -0.5712 -1.4453 -2.4001 C 0 0 0 0 0 0 + -1.7246 -0.6677 -2.2360 C 0 0 0 0 0 0 + 0.7273 -0.8135 -2.8333 C 0 0 0 0 0 0 + 2.6492 1.6650 -0.9463 C 0 0 0 0 0 0 + 1.7516 1.9446 0.0928 C 0 0 0 0 0 0 + 2.1028 2.8307 1.1137 C 0 0 0 0 0 0 + 3.3606 3.4347 1.0928 C 0 0 0 0 0 0 + 4.2672 3.1646 0.0599 C 0 0 0 0 0 0 + 3.9093 2.2817 -0.9593 C 0 0 0 0 0 0 + -4.2615 0.8062 -1.8462 N 0 0 0 0 0 0 + -6.4087 -3.1155 -0.7375 N 0 0 0 0 0 0 + 1.1348 0.1042 -1.8106 O 0 0 0 0 0 0 + 2.3085 0.7326 -2.0575 C 0 0 0 0 0 0 + 3.0106 0.5648 -3.0448 O 0 0 0 0 0 0 + 1.1369 3.0201 2.0642 O 0 0 0 0 0 0 + 1.4381 3.9375 3.1150 C 0 0 0 0 0 0 + 5.4619 3.8253 0.1649 O 0 0 0 0 0 0 + 6.4242 3.5897 -0.8623 C 0 0 0 0 0 0 + -1.9165 -4.4581 -1.5802 H 0 0 0 0 0 0 + 0.2135 -3.4581 -2.2686 H 0 0 0 0 0 0 + -1.6711 0.4031 -2.4292 H 0 0 0 0 0 0 + 0.5751 -0.2818 -3.7805 H 0 0 0 0 0 0 + 1.5010 -1.5781 -2.9717 H 0 0 0 0 0 0 + 0.7676 1.4803 0.1172 H 0 0 0 0 0 0 + 3.6685 4.1271 1.8721 H 0 0 0 0 0 0 + 4.5930 2.0547 -1.7728 H 0 0 0 0 0 0 + -3.4932 1.4002 -1.5518 H 0 0 0 0 0 0 + -5.1839 1.1964 -1.6762 H 0 0 0 0 0 0 + -6.4104 -4.1135 -0.5869 H 0 0 0 0 0 0 + -7.2571 -2.5791 -0.6321 H 0 0 0 0 0 0 + 0.5677 3.9825 3.7766 H 0 0 0 0 0 0 + 1.6105 4.9445 2.7210 H 0 0 0 0 0 0 + 2.2909 3.5899 3.7073 H 0 0 0 0 0 0 + 7.3111 4.1870 -0.6301 H 0 0 0 0 0 0 + 6.0465 3.9162 -1.8367 H 0 0 0 0 0 0 + 6.7262 2.5375 -0.8840 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 20 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 14 15 2 0 0 0 + 14 23 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 25 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +10-6a + +> <Family> +G.1 + +> <PC_uM> +0.460000 + +> <TG_uM> +0.150000 + +> <RL_uM> +0.350000 + +> <set> +1 + +$$$$ +16-9a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.7401 -2.1080 1.0164 N 0 0 0 0 0 0 + -5.5477 -3.4139 0.8813 C 0 0 0 0 0 0 + -4.3513 -3.9916 0.8662 N 0 0 0 0 0 0 + -3.2719 -3.2115 0.9944 C 0 0 0 0 0 0 + -3.3267 -1.8195 1.1438 C 0 0 0 0 0 0 + -4.6521 -1.3254 1.1445 C 0 0 0 0 0 0 + -2.0422 -3.8484 0.9711 C 0 0 0 0 0 0 + -0.8421 -3.1510 1.0963 C 0 0 0 0 0 0 + -0.8426 -1.7641 1.2590 C 0 0 0 0 0 0 + -2.0850 -1.0984 1.2707 C 0 0 0 0 0 0 + 0.4888 -1.0544 1.3758 C 0 0 0 0 0 0 + 0.9046 -0.5795 0.0584 N 0 0 0 0 0 0 + 2.1888 -0.0299 -0.0422 C 0 0 0 0 0 0 + 2.3057 1.3703 -0.0418 C 0 0 0 0 0 0 + 3.5577 1.9855 -0.0700 C 0 0 0 0 0 0 + 4.7202 1.2163 -0.1319 C 0 0 0 0 0 0 + 4.6314 -0.1798 -0.0812 C 0 0 0 0 0 0 + 3.3704 -0.8039 -0.0605 C 0 0 0 0 0 0 + -4.9509 0.0267 1.2875 N 0 0 0 0 0 0 + -6.6405 -4.2128 0.7504 N 0 0 0 0 0 0 + -2.0798 0.6377 1.4290 Cl 0 0 0 0 0 0 + 5.7786 -0.9374 -0.1378 O 0 0 0 0 0 0 + 6.3759 -1.0295 1.1609 C 0 0 0 0 0 0 + 5.9452 1.8338 -0.1855 O 0 0 0 0 0 0 + 6.3330 2.0276 -1.5501 C 0 0 0 0 0 0 + 3.6145 3.3548 -0.1103 O 0 0 0 0 0 0 + 3.7460 3.8764 1.2170 C 0 0 0 0 0 0 + 3.2783 -2.7114 -0.1567 Br 0 0 0 0 0 0 + -2.0046 -4.9307 0.8487 H 0 0 0 0 0 0 + 0.0956 -3.7046 1.0622 H 0 0 0 0 0 0 + 1.2253 -1.7449 1.8037 H 0 0 0 0 0 0 + 0.4274 -0.2226 2.0874 H 0 0 0 0 0 0 + 0.1767 -0.0491 -0.4215 H 0 0 0 0 0 0 + 1.4111 1.9897 -0.0124 H 0 0 0 0 0 0 + -4.6434 0.4140 2.1789 H 0 0 0 0 0 0 + -4.5589 0.6052 0.5453 H 0 0 0 0 0 0 + -6.5227 -5.2097 0.6463 H 0 0 0 0 0 0 + -7.5631 -3.8036 0.7584 H 0 0 0 0 0 0 + 7.1882 -1.7599 1.1017 H 0 0 0 0 0 0 + 5.6575 -1.3803 1.9102 H 0 0 0 0 0 0 + 6.8052 -0.0700 1.4662 H 0 0 0 0 0 0 + 7.3095 2.5207 -1.5517 H 0 0 0 0 0 0 + 5.6238 2.6763 -2.0755 H 0 0 0 0 0 0 + 6.4348 1.0706 -2.0733 H 0 0 0 0 0 0 + 3.7737 4.9677 1.1449 H 0 0 0 0 0 0 + 4.6786 3.5427 1.6844 H 0 0 0 0 0 0 + 2.8866 3.5977 1.8368 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 28 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +16-9a + +> <Family> +G.1 + +> <PC_uM> +0.028000 + +> <TG_uM> +0.007800 + +> <RL_uM> +0.009800 + +> <set> +2 + +$$$$ +16-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.6574 -1.9752 1.1075 N 0 0 0 0 0 0 + -5.5550 -3.2725 0.8206 C 0 0 0 0 0 0 + -4.4033 -3.9332 0.7018 N 0 0 0 0 0 0 + -3.2681 -3.2436 0.8726 C 0 0 0 0 0 0 + -3.2528 -1.8797 1.1774 C 0 0 0 0 0 0 + -4.5177 -1.2931 1.3029 C 0 0 0 0 0 0 + -2.0531 -3.9037 0.7357 C 0 0 0 0 0 0 + -0.8284 -3.2443 0.8899 C 0 0 0 0 0 0 + -0.7950 -1.8832 1.1963 C 0 0 0 0 0 0 + -2.0125 -1.2040 1.3296 C 0 0 0 0 0 0 + 0.5206 -1.1545 1.3395 C 0 0 0 0 0 0 + 0.9700 -0.7144 0.0222 N 0 0 0 0 0 0 + 2.2361 -0.1235 -0.0583 C 0 0 0 0 0 0 + 2.3026 1.2779 -0.1357 C 0 0 0 0 0 0 + 3.5314 1.9390 -0.1501 C 0 0 0 0 0 0 + 4.7227 1.2134 -0.1212 C 0 0 0 0 0 0 + 4.6826 -0.1799 0.0076 C 0 0 0 0 0 0 + 3.4453 -0.8505 0.0152 C 0 0 0 0 0 0 + -4.6804 0.0546 1.5742 N 0 0 0 0 0 0 + -6.7062 -3.9739 0.6348 N 0 0 0 0 0 0 + 5.8583 -0.8943 0.0387 O 0 0 0 0 0 0 + 6.4056 -0.8897 1.3624 C 0 0 0 0 0 0 + 5.9263 1.8720 -0.1650 O 0 0 0 0 0 0 + 6.3534 2.0152 -1.5242 C 0 0 0 0 0 0 + 3.5369 3.3050 -0.2677 O 0 0 0 0 0 0 + 3.6244 3.9064 1.0292 C 0 0 0 0 0 0 + 3.4293 -2.7628 0.0227 Br 0 0 0 0 0 0 + -2.0494 -4.9659 0.4949 H 0 0 0 0 0 0 + 0.0978 -3.8029 0.7615 H 0 0 0 0 0 0 + -2.0018 -0.1368 1.5473 H 0 0 0 0 0 0 + 1.2456 -1.8160 1.8266 H 0 0 0 0 0 0 + 0.3940 -0.2888 2.0020 H 0 0 0 0 0 0 + 0.2383 -0.2439 -0.5118 H 0 0 0 0 0 0 + 1.3857 1.8631 -0.1784 H 0 0 0 0 0 0 + -4.0528 0.4903 2.2420 H 0 0 0 0 0 0 + -5.6452 0.3662 1.6376 H 0 0 0 0 0 0 + -6.6628 -4.9581 0.4161 H 0 0 0 0 0 0 + -7.5961 -3.5050 0.7168 H 0 0 0 0 0 0 + 7.2464 -1.5894 1.3765 H 0 0 0 0 0 0 + 5.6710 -1.2263 2.1026 H 0 0 0 0 0 0 + 6.7859 0.1016 1.6283 H 0 0 0 0 0 0 + 7.3160 2.5351 -1.5176 H 0 0 0 0 0 0 + 5.6448 2.6197 -2.1006 H 0 0 0 0 0 0 + 6.4976 1.0391 -1.9998 H 0 0 0 0 0 0 + 3.6006 4.9919 0.8953 H 0 0 0 0 0 0 + 4.5652 3.6457 1.5256 H 0 0 0 0 0 0 + 2.7707 3.6215 1.6541 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 27 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +16-11 + +> <Family> +G.1 + +> <PC_uM> +0.550000 + +> <TG_uM> +0.039000 + +> <RL_uM> +0.330000 + +> <set> +0 + +$$$$ +15-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.0124 0.2993 -3.3773 N 0 0 0 0 0 0 + -4.9178 -1.0280 -3.4427 C 0 0 0 0 0 0 + -3.7875 -1.7135 -3.2758 N 0 0 0 0 0 0 + -2.6686 -1.0181 -3.0325 C 0 0 0 0 0 0 + -2.6450 0.3704 -2.9383 C 0 0 0 0 0 0 + -3.8908 0.9869 -3.1085 C 0 0 0 0 0 0 + -1.4736 -1.6970 -2.8693 C 0 0 0 0 0 0 + -0.2638 -1.0273 -2.6217 C 0 0 0 0 0 0 + -0.1914 0.3669 -2.5266 C 0 0 0 0 0 0 + -1.4111 1.0426 -2.6910 C 0 0 0 0 0 0 + 0.9985 1.0369 -2.2791 N 0 0 0 0 0 0 + 2.7029 -0.3269 -1.0160 C 0 0 0 0 0 0 + 2.0465 -0.0574 0.2009 C 0 0 0 0 0 0 + 2.4250 -0.6821 1.3924 C 0 0 0 0 0 0 + 3.4848 -1.5825 1.3772 C 0 0 0 0 0 0 + 4.1638 -1.8519 0.1832 C 0 0 0 0 0 0 + 3.7867 -1.2282 -1.0105 C 0 0 0 0 0 0 + -4.0427 2.3624 -3.0776 N 0 0 0 0 0 0 + -6.0527 -1.7339 -3.6974 N 0 0 0 0 0 0 + 1.6870 -0.3271 2.4876 O 0 0 0 0 0 0 + 2.0288 -0.9529 3.7238 C 0 0 0 0 0 0 + 2.3127 0.3636 -2.3147 C 0 0 0 0 0 0 + 4.4074 -1.4243 -2.2173 O 0 0 0 0 0 0 + 5.5160 -2.3216 -2.2481 C 0 0 0 0 0 0 + 1.0207 2.4879 -2.0701 C 0 0 0 0 0 0 + -1.4649 -2.7842 -2.9338 H 0 0 0 0 0 0 + 0.6192 -1.6504 -2.4966 H 0 0 0 0 0 0 + -1.4373 2.1290 -2.6443 H 0 0 0 0 0 0 + 1.2177 0.6481 0.2278 H 0 0 0 0 0 0 + 3.8185 -2.0950 2.2759 H 0 0 0 0 0 0 + 4.9897 -2.5576 0.2267 H 0 0 0 0 0 0 + -3.5187 2.8891 -2.3864 H 0 0 0 0 0 0 + -4.9935 2.6901 -3.2221 H 0 0 0 0 0 0 + -6.0148 -2.7410 -3.7500 H 0 0 0 0 0 0 + -6.9277 -1.2465 -3.8220 H 0 0 0 0 0 0 + 1.3476 -0.5698 4.4897 H 0 0 0 0 0 0 + 3.0494 -0.6959 4.0258 H 0 0 0 0 0 0 + 1.8915 -2.0378 3.6670 H 0 0 0 0 0 0 + 3.0957 1.1000 -2.5398 H 0 0 0 0 0 0 + 2.3332 -0.3470 -3.1505 H 0 0 0 0 0 0 + 5.8902 -2.3510 -3.2759 H 0 0 0 0 0 0 + 5.2078 -3.3364 -1.9760 H 0 0 0 0 0 0 + 6.3291 -1.9650 -1.6074 H 0 0 0 0 0 0 + 2.0107 2.8352 -1.7539 H 0 0 0 0 0 0 + 0.3223 2.7807 -1.2785 H 0 0 0 0 0 0 + 0.7677 3.0146 -2.9964 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 22 1 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +15-11 + +> <Family> +G.1 + +> <PC_uM> +0.087000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.026000 + +> <set> +0 + +$$$$ +15-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.2337 1.0095 1.6684 N 0 0 0 0 0 0 + -3.5013 0.1960 2.6889 C 0 0 0 0 0 0 + -2.5849 -0.2953 3.5221 N 0 0 0 0 0 0 + -1.3062 0.0399 3.3075 C 0 0 0 0 0 0 + -0.9044 0.8782 2.2717 C 0 0 0 0 0 0 + -1.9516 1.3616 1.4771 C 0 0 0 0 0 0 + -0.3283 -0.4677 4.1438 C 0 0 0 0 0 0 + 1.0324 -0.1666 3.9661 C 0 0 0 0 0 0 + 1.4849 0.6646 2.9337 C 0 0 0 0 0 0 + 0.4811 1.1737 2.0949 C 0 0 0 0 0 0 + 2.8306 0.9576 2.7597 N 0 0 0 0 0 0 + 3.3890 1.2659 0.3412 C 0 0 0 0 0 0 + 3.7705 -0.0706 0.1427 C 0 0 0 0 0 0 + 3.8613 -0.6154 -1.1410 C 0 0 0 0 0 0 + 3.5865 0.1911 -2.2448 C 0 0 0 0 0 0 + 3.2249 1.5326 -2.0738 C 0 0 0 0 0 0 + 3.1315 2.0653 -0.7864 C 0 0 0 0 0 0 + -1.7313 2.1928 0.3926 N 0 0 0 0 0 0 + -4.7980 -0.1597 2.8968 N 0 0 0 0 0 0 + 4.2319 -1.9319 -1.1799 O 0 0 0 0 0 0 + 4.2875 -2.5477 -2.4659 C 0 0 0 0 0 0 + 3.3225 1.8870 1.7255 C 0 0 0 0 0 0 + 2.9947 2.2125 -3.2403 O 0 0 0 0 0 0 + 2.6252 3.5853 -3.1245 C 0 0 0 0 0 0 + 3.8409 0.4098 3.6716 C 0 0 0 0 0 0 + -0.6157 -1.1230 4.9648 H 0 0 0 0 0 0 + 1.7246 -0.6139 4.6765 H 0 0 0 0 0 0 + 0.7457 1.8162 1.2594 H 0 0 0 0 0 0 + 3.9961 -0.7030 0.9996 H 0 0 0 0 0 0 + 3.6515 -0.1946 -3.2588 H 0 0 0 0 0 0 + 2.8601 3.1068 -0.6292 H 0 0 0 0 0 0 + -1.0337 2.9241 0.4802 H 0 0 0 0 0 0 + -2.5703 2.4713 -0.1077 H 0 0 0 0 0 0 + -5.0293 -0.7828 3.6561 H 0 0 0 0 0 0 + -5.5174 0.1906 2.2815 H 0 0 0 0 0 0 + 4.5652 -3.5962 -2.3202 H 0 0 0 0 0 0 + 5.0563 -2.0820 -3.0911 H 0 0 0 0 0 0 + 3.3083 -2.5266 -2.9554 H 0 0 0 0 0 0 + 4.3331 2.2382 1.9718 H 0 0 0 0 0 0 + 2.7022 2.7917 1.7186 H 0 0 0 0 0 0 + 2.4774 3.9765 -4.1354 H 0 0 0 0 0 0 + 3.4237 4.1686 -2.6541 H 0 0 0 0 0 0 + 1.6800 3.6935 -2.5825 H 0 0 0 0 0 0 + 4.8572 0.6778 3.3635 H 0 0 0 0 0 0 + 3.8017 -0.6849 3.6882 H 0 0 0 0 0 0 + 3.6954 0.7972 4.6860 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 22 1 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +15-12 + +> <Family> +G.1 + +> <PC_uM> +0.023800 + +> <TG_uM> +0.009300 + +> <RL_uM> +0.008200 + +> <set> +2 + +$$$$ +15-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.9774 1.4174 -2.7881 N 0 0 0 0 0 0 + -4.8691 0.1136 -3.0397 C 0 0 0 0 0 0 + -3.7294 -0.5746 -2.9806 N 0 0 0 0 0 0 + -2.6152 0.0944 -2.6556 C 0 0 0 0 0 0 + -2.6053 1.4570 -2.3717 C 0 0 0 0 0 0 + -3.8601 2.0748 -2.4382 C 0 0 0 0 0 0 + -1.4107 -0.5847 -2.5998 C 0 0 0 0 0 0 + -0.2054 0.0605 -2.2754 C 0 0 0 0 0 0 + -0.1460 1.4295 -1.9913 C 0 0 0 0 0 0 + -1.3756 2.1053 -2.0502 C 0 0 0 0 0 0 + 1.0400 2.0758 -1.6695 N 0 0 0 0 0 0 + 2.6354 0.5294 -0.4911 C 0 0 0 0 0 0 + 2.0747 0.8273 0.7618 C 0 0 0 0 0 0 + 2.3639 0.0453 1.8806 C 0 0 0 0 0 0 + 3.2298 -1.0412 1.7796 C 0 0 0 0 0 0 + 3.8149 -1.3378 0.5463 C 0 0 0 0 0 0 + 3.5305 -0.5572 -0.5857 C 0 0 0 0 0 0 + -4.0268 3.4300 -2.2097 N 0 0 0 0 0 0 + -5.9990 -0.5632 -3.3811 N 0 0 0 0 0 0 + 2.3526 1.3967 -1.7101 C 0 0 0 0 0 0 + 4.0786 -0.7686 -1.8264 O 0 0 0 0 0 0 + 4.9743 -1.8683 -1.9778 C 0 0 0 0 0 0 + 3.4261 -1.7235 2.9494 O 0 0 0 0 0 0 + 4.2964 -2.8530 2.9022 C 0 0 0 0 0 0 + 1.0600 3.5088 -1.3592 C 0 0 0 0 0 0 + -1.3902 -1.6524 -2.8136 H 0 0 0 0 0 0 + 0.6855 -0.5632 -2.2530 H 0 0 0 0 0 0 + -1.4145 3.1744 -1.8542 H 0 0 0 0 0 0 + 1.3982 1.6717 0.8802 H 0 0 0 0 0 0 + 1.9069 0.2935 2.8372 H 0 0 0 0 0 0 + 4.4980 -2.1755 0.4670 H 0 0 0 0 0 0 + -3.4989 3.8595 -1.4569 H 0 0 0 0 0 0 + -4.9830 3.7628 -2.2935 H 0 0 0 0 0 0 + -5.9505 -1.5520 -3.5766 H 0 0 0 0 0 0 + -6.8791 -0.0721 -3.4343 H 0 0 0 0 0 0 + 3.1608 2.1369 -1.7725 H 0 0 0 0 0 0 + 2.4206 0.8169 -2.6383 H 0 0 0 0 0 0 + 5.3004 -1.8890 -3.0221 H 0 0 0 0 0 0 + 4.4712 -2.8176 -1.7668 H 0 0 0 0 0 0 + 5.8643 -1.7392 -1.3534 H 0 0 0 0 0 0 + 4.3345 -3.2854 3.9066 H 0 0 0 0 0 0 + 5.3134 -2.5538 2.6283 H 0 0 0 0 0 0 + 3.9097 -3.6196 2.2228 H 0 0 0 0 0 0 + 2.0546 3.8430 -1.0441 H 0 0 0 0 0 0 + 0.3791 3.7404 -0.5328 H 0 0 0 0 0 0 + 0.7813 4.0975 -2.2398 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 20 1 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +15-13 + +> <Family> +G.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.039000 + +> <RL_uM> +0.043000 + +> <set> +0 + +$$$$ +15-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -3.2838 -0.1767 2.2644 N 0 0 0 0 0 0 + -3.4681 -1.1371 3.1690 C 0 0 0 0 0 0 + -2.4863 -1.7592 3.8205 N 0 0 0 0 0 0 + -1.2270 -1.4032 3.5344 C 0 0 0 0 0 0 + -0.9114 -0.4145 2.6068 C 0 0 0 0 0 0 + -2.0192 0.1930 2.0035 C 0 0 0 0 0 0 + -0.1815 -2.0414 4.1784 C 0 0 0 0 0 0 + 1.1608 -1.7259 3.9115 C 0 0 0 0 0 0 + 1.5259 -0.7491 2.9768 C 0 0 0 0 0 0 + 0.4550 -0.1034 2.3395 C 0 0 0 0 0 0 + 2.8539 -0.4515 2.7014 N 0 0 0 0 0 0 + 3.1070 0.2243 0.3013 C 0 0 0 0 0 0 + 3.2972 -1.0992 -0.1302 C 0 0 0 0 0 0 + 3.1723 -1.4549 -1.4802 C 0 0 0 0 0 0 + 2.8526 -0.4932 -2.4377 C 0 0 0 0 0 0 + 2.6664 0.8336 -2.0212 C 0 0 0 0 0 0 + 2.8395 1.1972 -0.6748 C 0 0 0 0 0 0 + -1.8855 1.1796 1.0414 N 0 0 0 0 0 0 + -4.7467 -1.5112 3.4467 N 0 0 0 0 0 0 + 3.2566 0.6143 1.7611 C 0 0 0 0 0 0 + 2.3623 1.7970 -2.9565 O 0 0 0 0 0 0 + 0.9422 1.9633 -3.0338 C 0 0 0 0 0 0 + 2.7015 -0.7349 -3.7784 O 0 0 0 0 0 0 + 2.8393 -2.0865 -4.2128 C 0 0 0 0 0 0 + 2.6720 2.5043 -0.2843 O 0 0 0 0 0 0 + 3.8511 3.2668 -0.5690 C 0 0 0 0 0 0 + 3.9396 -1.1628 3.3841 C 0 0 0 0 0 0 + -0.3999 -2.8162 4.9119 H 0 0 0 0 0 0 + 1.9106 -2.2836 4.4687 H 0 0 0 0 0 0 + 0.6486 0.6636 1.5942 H 0 0 0 0 0 0 + 3.5402 -1.8816 0.5876 H 0 0 0 0 0 0 + 3.3291 -2.4984 -1.7405 H 0 0 0 0 0 0 + -1.1670 1.8836 1.1712 H 0 0 0 0 0 0 + -2.7623 1.5381 0.6751 H 0 0 0 0 0 0 + -4.9190 -2.2393 4.1236 H 0 0 0 0 0 0 + -5.5136 -1.0664 2.9648 H 0 0 0 0 0 0 + 4.3089 0.8860 1.9163 H 0 0 0 0 0 0 + 2.6886 1.5234 1.9928 H 0 0 0 0 0 0 + 0.7358 2.6993 -3.8165 H 0 0 0 0 0 0 + 0.5368 2.3470 -2.0916 H 0 0 0 0 0 0 + 0.4454 1.0265 -3.3090 H 0 0 0 0 0 0 + 2.6768 -2.1062 -5.2945 H 0 0 0 0 0 0 + 2.0820 -2.7274 -3.7498 H 0 0 0 0 0 0 + 3.8502 -2.4601 -4.0207 H 0 0 0 0 0 0 + 3.7324 4.2491 -0.1015 H 0 0 0 0 0 0 + 3.9758 3.4182 -1.6459 H 0 0 0 0 0 0 + 4.7438 2.7949 -0.1432 H 0 0 0 0 0 0 + 4.9244 -0.8534 3.0173 H 0 0 0 0 0 0 + 3.8679 -2.2426 3.2123 H 0 0 0 0 0 0 + 3.9160 -0.9614 4.4604 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 30 1 0 0 0 + 11 20 1 0 0 0 + 11 27 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 25 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 +M END +> <Name> +15-14 + +> <Family> +G.1 + +> <PC_uM> +0.052000 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.019000 + +> <set> +1 + +$$$$ +15-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -4.6579 -0.5958 0.3803 N 0 0 0 0 0 0 + -4.5403 -1.8863 0.6893 C 0 0 0 0 0 0 + -3.4057 -2.5812 0.6107 N 0 0 0 0 0 0 + -2.3113 -1.9398 0.1804 C 0 0 0 0 0 0 + -2.3130 -0.5914 -0.1701 C 0 0 0 0 0 0 + -3.5508 0.0466 -0.0256 C 0 0 0 0 0 0 + -1.1207 -2.6377 0.0674 C 0 0 0 0 0 0 + 0.0565 -2.0275 -0.3923 C 0 0 0 0 0 0 + 0.0941 -0.6784 -0.7621 C 0 0 0 0 0 0 + -1.1143 0.0211 -0.6399 C 0 0 0 0 0 0 + 1.2590 -0.0819 -1.2238 N 0 0 0 0 0 0 + 2.8876 1.7849 -0.8440 C 0 0 0 0 0 0 + 3.4590 1.6126 0.4509 C 0 0 0 0 0 0 + 4.7995 2.0277 0.6664 C 0 0 0 0 0 0 + 5.5357 2.5943 -0.3838 C 0 0 0 0 0 0 + 4.9704 2.7631 -1.6438 C 0 0 0 0 0 0 + 3.6579 2.3652 -1.8717 C 0 0 0 0 0 0 + -3.7355 1.3783 -0.3558 N 0 0 0 0 0 0 + -5.6544 -2.5427 1.1126 N 0 0 0 0 0 0 + 1.4549 1.3785 -1.1720 C 0 0 0 0 0 0 + 5.3914 1.8735 1.9313 C 0 0 0 0 0 0 + 4.6824 1.3152 2.9930 C 0 0 0 0 0 0 + 3.3709 0.9032 2.8023 C 0 0 0 0 0 0 + 2.7685 1.0508 1.5501 C 0 0 0 0 0 0 + 2.2618 -0.9004 -1.9093 C 0 0 0 0 0 0 + -1.0915 -3.6912 0.3408 H 0 0 0 0 0 0 + 0.9532 -2.6437 -0.4361 H 0 0 0 0 0 0 + -1.1666 1.0641 -0.9451 H 0 0 0 0 0 0 + 6.5657 2.9144 -0.2266 H 0 0 0 0 0 0 + 5.5547 3.2062 -2.4483 H 0 0 0 0 0 0 + 3.2334 2.5048 -2.8660 H 0 0 0 0 0 0 + -3.0058 2.0398 -0.1116 H 0 0 0 0 0 0 + -4.6798 1.7257 -0.2154 H 0 0 0 0 0 0 + -5.5987 -3.5223 1.3482 H 0 0 0 0 0 0 + -6.5320 -2.0487 1.1778 H 0 0 0 0 0 0 + 0.8178 1.8542 -0.4160 H 0 0 0 0 0 0 + 1.1477 1.8045 -2.1353 H 0 0 0 0 0 0 + 6.4201 2.1909 2.1017 H 0 0 0 0 0 0 + 5.1556 1.2027 3.9666 H 0 0 0 0 0 0 + 2.8108 0.4643 3.6262 H 0 0 0 0 0 0 + 1.7396 0.7110 1.4449 H 0 0 0 0 0 0 + 2.8752 -0.3032 -2.5913 H 0 0 0 0 0 0 + 1.7923 -1.6727 -2.5299 H 0 0 0 0 0 0 + 2.9244 -1.3810 -1.1821 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 20 1 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +15-15 + +> <Family> +G.1 + +> <PC_uM> +0.017000 + +> <TG_uM> +0.021000 + +> <RL_uM> +0.017000 + +> <set> +0 + +$$$$ +10-7a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.3778 -1.2847 -1.2547 N 0 0 0 0 0 0 + -4.3610 -2.5956 -1.0156 C 0 0 0 0 0 0 + -3.2803 -3.3701 -1.1179 N 0 0 0 0 0 0 + -2.1328 -2.7933 -1.4975 C 0 0 0 0 0 0 + -2.0316 -1.4281 -1.7757 C 0 0 0 0 0 0 + -3.2200 -0.7063 -1.6111 C 0 0 0 0 0 0 + -0.9932 -3.5784 -1.6266 C 0 0 0 0 0 0 + 0.2377 -3.0444 -2.0274 C 0 0 0 0 0 0 + 0.3537 -1.6852 -2.3160 C 0 0 0 0 0 0 + -0.7875 -0.8826 -2.1913 C 0 0 0 0 0 0 + 1.6680 -1.0923 -2.7586 C 0 0 0 0 0 0 + 3.5384 1.5237 -1.0127 C 0 0 0 0 0 0 + 2.6071 1.8943 -0.0369 C 0 0 0 0 0 0 + 2.9581 2.8397 0.9314 C 0 0 0 0 0 0 + 4.2184 3.4580 0.9293 C 0 0 0 0 0 0 + 5.1419 3.0868 -0.0495 C 0 0 0 0 0 0 + 4.8046 2.1252 -1.0127 C 0 0 0 0 0 0 + -3.2970 0.6516 -1.8695 N 0 0 0 0 0 0 + -5.5274 -3.1872 -0.6407 N 0 0 0 0 0 0 + 2.0535 -0.1021 -1.7964 O 0 0 0 0 0 0 + 3.2281 0.5161 -2.0655 C 0 0 0 0 0 0 + 3.9520 0.2844 -3.0237 O 0 0 0 0 0 0 + 2.0121 3.2148 1.8556 O 0 0 0 0 0 0 + 2.0042 2.2891 2.9484 C 0 0 0 0 0 0 + 4.4350 4.3894 1.9101 O 0 0 0 0 0 0 + 5.7184 5.0106 1.9433 C 0 0 0 0 0 0 + -1.0564 -4.6442 -1.4114 H 0 0 0 0 0 0 + 1.0983 -3.7072 -2.1117 H 0 0 0 0 0 0 + -0.7133 0.1794 -2.4219 H 0 0 0 0 0 0 + 1.5439 -0.6326 -3.7466 H 0 0 0 0 0 0 + 2.4413 -1.8674 -2.8160 H 0 0 0 0 0 0 + 1.6094 1.4635 -0.0208 H 0 0 0 0 0 0 + 6.1355 3.5248 -0.1004 H 0 0 0 0 0 0 + 5.5438 1.8531 -1.7655 H 0 0 0 0 0 0 + -2.5194 1.2388 -1.5860 H 0 0 0 0 0 0 + -4.2126 1.0651 -1.7199 H 0 0 0 0 0 0 + -5.5472 -4.1786 -0.4521 H 0 0 0 0 0 0 + -6.3658 -2.6320 -0.5547 H 0 0 0 0 0 0 + 1.3037 2.6659 3.6996 H 0 0 0 0 0 0 + 2.9934 2.2124 3.4132 H 0 0 0 0 0 0 + 1.6558 1.3027 2.6238 H 0 0 0 0 0 0 + 5.7252 5.7146 2.7810 H 0 0 0 0 0 0 + 5.9036 5.5810 1.0273 H 0 0 0 0 0 0 + 6.5078 4.2731 2.1212 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 20 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 14 15 2 0 0 0 + 14 23 1 0 0 0 + 15 16 1 0 0 0 + 15 25 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +10-7a + +> <Family> +G.1 + +> <PC_uM> +0.510000 + +> <TG_uM> +0.066000 + +> <RL_uM> +0.110000 + +> <set> +0 + +$$$$ +10-8a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.5023 -0.6467 2.2104 N 0 0 0 0 0 0 + -4.5428 -1.9484 1.9276 C 0 0 0 0 0 0 + -3.4898 -2.7650 1.9671 N 0 0 0 0 0 0 + -2.3054 -2.2394 2.3048 C 0 0 0 0 0 0 + -2.1432 -0.8884 2.6229 C 0 0 0 0 0 0 + -3.3181 -0.1290 2.5734 C 0 0 0 0 0 0 + -1.1869 -3.0637 2.3347 C 0 0 0 0 0 0 + 0.0842 -2.5807 2.6675 C 0 0 0 0 0 0 + 0.2620 -1.2355 2.9886 C 0 0 0 0 0 0 + -0.8550 -0.3919 2.9564 C 0 0 0 0 0 0 + 1.6269 -0.6899 3.3194 C 0 0 0 0 0 0 + 3.8023 1.1323 1.0085 C 0 0 0 0 0 0 + 3.0055 1.1347 -0.1449 C 0 0 0 0 0 0 + 3.4633 1.7457 -1.3188 C 0 0 0 0 0 0 + 4.7214 2.3609 -1.3550 C 0 0 0 0 0 0 + 5.5186 2.3591 -0.2035 C 0 0 0 0 0 0 + 5.0609 1.7485 0.9705 C 0 0 0 0 0 0 + -3.3268 1.2309 2.8325 N 0 0 0 0 0 0 + -5.7423 -2.4832 1.5720 N 0 0 0 0 0 0 + 2.1354 -0.0598 2.1380 O 0 0 0 0 0 0 + 3.3612 0.4974 2.2833 C 0 0 0 0 0 0 + 4.0279 0.4905 3.3087 O 0 0 0 0 0 0 + 5.1642 2.9968 -2.6245 C 0 0 0 0 0 0 + 4.5221 3.0346 -3.6612 O 0 0 0 0 0 0 + 6.3874 3.5494 -2.5224 O 0 0 0 0 0 0 + -1.2980 -4.1185 2.0869 H 0 0 0 0 0 0 + 0.9289 -3.2686 2.6668 H 0 0 0 0 0 0 + -0.7258 0.6655 3.1844 H 0 0 0 0 0 0 + 2.2979 -1.4992 3.6318 H 0 0 0 0 0 0 + 1.5481 0.0384 4.1359 H 0 0 0 0 0 0 + 2.0230 0.6667 -0.1520 H 0 0 0 0 0 0 + 2.8277 1.7361 -2.2028 H 0 0 0 0 0 0 + 6.5000 2.8293 -0.2022 H 0 0 0 0 0 0 + 5.6983 1.7600 1.8535 H 0 0 0 0 0 0 + -2.7469 1.5806 3.5883 H 0 0 0 0 0 0 + -4.2375 1.6753 2.7607 H 0 0 0 0 0 0 + -5.8064 -3.4657 1.3506 H 0 0 0 0 0 0 + -6.5600 -1.8932 1.5296 H 0 0 0 0 0 0 + 6.5884 3.9410 -3.4067 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 20 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 24 2 0 0 0 + 23 25 1 0 0 0 + 25 39 1 0 0 0 +M END +> <Name> +10-8a + +> <Family> +G.1 + +> <PC_uM> +1.000000 + +> <TG_uM> +1.000000 + +> <RL_uM> +1.100000 + +> <set> +0 + +$$$$ +10-11a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.7372 0.1671 -0.4874 N 0 0 0 0 0 0 + -4.7721 -1.1560 -0.3316 C 0 0 0 0 0 0 + -3.7396 -1.8991 0.0672 N 0 0 0 0 0 0 + -2.5825 -1.2744 0.3203 C 0 0 0 0 0 0 + -2.4283 0.1088 0.1920 C 0 0 0 0 0 0 + -3.5824 0.7926 -0.2088 C 0 0 0 0 0 0 + -1.4854 -2.0274 0.7207 C 0 0 0 0 0 0 + -0.2434 -1.4432 0.9939 C 0 0 0 0 0 0 + -0.0725 -0.0631 0.8737 C 0 0 0 0 0 0 + -1.1678 0.7062 0.4608 C 0 0 0 0 0 0 + 1.2694 0.5783 1.1446 C 0 0 0 0 0 0 + 2.0689 0.5760 -0.0675 N 0 0 0 0 0 0 + 3.3492 1.0818 -0.1574 C 0 0 0 0 0 0 + 4.0231 1.0110 -1.3849 C 0 0 0 0 0 0 + 5.3226 1.5070 -1.5356 C 0 0 0 0 0 0 + 5.9749 2.0869 -0.4529 C 0 0 0 0 0 0 + 5.3256 2.1686 0.7749 C 0 0 0 0 0 0 + 4.0250 1.6698 0.9182 C 0 0 0 0 0 0 + -3.5942 2.1623 -0.4097 N 0 0 0 0 0 0 + -5.9430 -1.7957 -0.5986 N 0 0 0 0 0 0 + -1.5901 -3.1068 0.8219 H 0 0 0 0 0 0 + 0.5890 -2.0775 1.2965 H 0 0 0 0 0 0 + -1.0419 1.7815 0.3400 H 0 0 0 0 0 0 + 1.7775 0.0250 1.9440 H 0 0 0 0 0 0 + 1.1153 1.6032 1.5038 H 0 0 0 0 0 0 + 1.6465 0.1617 -0.8964 H 0 0 0 0 0 0 + 3.5353 0.5613 -2.2491 H 0 0 0 0 0 0 + 5.8213 1.4378 -2.5007 H 0 0 0 0 0 0 + 6.9858 2.4740 -0.5652 H 0 0 0 0 0 0 + 5.8287 2.6213 1.6277 H 0 0 0 0 0 0 + 3.5552 1.7544 1.8958 H 0 0 0 0 0 0 + -3.0773 2.7483 0.2378 H 0 0 0 0 0 0 + -4.4880 2.5456 -0.7032 H 0 0 0 0 0 0 + -6.0023 -2.7971 -0.4888 H 0 0 0 0 0 0 + -6.7455 -1.2641 -0.9020 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +10-11a + +> <Family> +G.1 + +> <PC_uM> +0.980000 + +> <TG_uM> +0.100000 + +> <RL_uM> +0.440000 + +> <set> +0 + +$$$$ +10-12a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -3.9457 1.0873 -0.6631 N 0 0 0 0 0 0 + -4.4076 -0.1613 -0.7152 C 0 0 0 0 0 0 + -3.7394 -1.2340 -0.2910 N 0 0 0 0 0 0 + -2.5134 -1.0454 0.2138 C 0 0 0 0 0 0 + -1.9269 0.2182 0.3195 C 0 0 0 0 0 0 + -2.7266 1.2746 -0.1326 C 0 0 0 0 0 0 + -1.7885 -2.1477 0.6484 C 0 0 0 0 0 0 + -0.4987 -2.0269 1.1786 C 0 0 0 0 0 0 + 0.1065 -0.7729 1.2874 C 0 0 0 0 0 0 + -0.6159 0.3456 0.8522 C 0 0 0 0 0 0 + 1.5087 -0.6312 1.8455 C 0 0 0 0 0 0 + 2.5178 -0.6220 0.7707 N 0 0 0 0 0 0 + 2.9059 0.5409 0.1148 C 0 0 0 0 0 0 + 3.4501 0.5162 -1.1836 C 0 0 0 0 0 0 + 3.8508 1.6817 -1.8527 C 0 0 0 0 0 0 + 3.7258 2.9179 -1.2348 C 0 0 0 0 0 0 + 3.2045 2.9822 0.0499 C 0 0 0 0 0 0 + 2.8051 1.8105 0.7099 C 0 0 0 0 0 0 + -2.2873 2.5871 -0.1241 N 0 0 0 0 0 0 + -5.6483 -0.3575 -1.2384 N 0 0 0 0 0 0 + 2.8930 -1.9332 0.2321 C 0 0 0 0 0 0 + -2.2330 -3.1391 0.5729 H 0 0 0 0 0 0 + 0.0258 -2.9252 1.5013 H 0 0 0 0 0 0 + -0.1569 1.3302 0.9192 H 0 0 0 0 0 0 + 1.7083 -1.4711 2.5248 H 0 0 0 0 0 0 + 1.5625 0.2471 2.4964 H 0 0 0 0 0 0 + 3.5637 -0.4206 -1.7261 H 0 0 0 0 0 0 + 4.2589 1.6137 -2.8597 H 0 0 0 0 0 0 + 4.0356 3.8248 -1.7493 H 0 0 0 0 0 0 + 3.1089 3.9440 0.5510 H 0 0 0 0 0 0 + 2.4289 1.9323 1.7225 H 0 0 0 0 0 0 + -1.7405 2.9075 0.6681 H 0 0 0 0 0 0 + -2.9536 3.2661 -0.4799 H 0 0 0 0 0 0 + -6.0281 -1.2912 -1.2906 H 0 0 0 0 0 0 + -6.1819 0.4327 -1.5695 H 0 0 0 0 0 0 + 3.9671 -1.9787 0.0202 H 0 0 0 0 0 0 + 2.3307 -2.1545 -0.6814 H 0 0 0 0 0 0 + 2.6859 -2.7343 0.9505 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 +M END +> <Name> +10-12a + +> <Family> +G.1 + +> <PC_uM> +0.096000 + +> <TG_uM> +0.011000 + +> <RL_uM> +0.069000 + +> <set> +2 + +$$$$ +6-1 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.0123 0.2462 0.1274 N 0 0 0 0 0 0 + -1.9137 -1.0768 0.0904 C 0 0 0 0 0 0 + -0.7632 -1.7376 0.0245 N 0 0 0 0 0 0 + 0.3694 -1.0274 -0.0065 C 0 0 0 0 0 0 + 0.4147 0.3770 0.0266 C 0 0 0 0 0 0 + -0.8723 0.9610 0.0962 C 0 0 0 0 0 0 + 1.5515 -1.7505 -0.0753 C 0 0 0 0 0 0 + 2.7979 -1.1320 -0.1133 C 0 0 0 0 0 0 + 2.8741 0.2506 -0.0818 C 0 0 0 0 0 0 + 1.7044 1.0244 -0.0124 C 0 0 0 0 0 0 + -1.0795 2.3338 0.1390 N 0 0 0 0 0 0 + -3.0623 -1.8050 0.1217 N 0 0 0 0 0 0 + 1.8770 2.5207 0.0178 C 0 0 0 0 0 0 + 1.5092 -2.8390 -0.1007 H 0 0 0 0 0 0 + 3.7043 -1.7319 -0.1671 H 0 0 0 0 0 0 + 3.8554 0.7240 -0.1120 H 0 0 0 0 0 0 + -0.7081 2.7895 0.9692 H 0 0 0 0 0 0 + -0.7793 2.8306 -0.6965 H 0 0 0 0 0 0 + -3.0173 -2.8129 0.0947 H 0 0 0 0 0 0 + -3.9528 -1.3324 0.1716 H 0 0 0 0 0 0 + 1.4742 2.9358 0.9460 H 0 0 0 0 0 0 + 1.3976 2.9809 -0.8507 H 0 0 0 0 0 0 + 2.9349 2.8047 -0.0201 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 +M END +> <Name> +6-1 + +> <Family> +G.2 + +> <PC_uM> +1.500000 + +> <TG_uM> +4.980000 + +> <RL_uM> +7.400000 + +> <set> +0 + +$$$$ +6-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.9435 0.2830 0.2293 N 0 0 0 0 0 0 + -1.8759 -1.0425 0.1819 C 0 0 0 0 0 0 + -0.7446 -1.7271 0.0508 N 0 0 0 0 0 0 + 0.4012 -1.0413 -0.0146 C 0 0 0 0 0 0 + 0.4740 0.3603 0.0347 C 0 0 0 0 0 0 + -0.7936 0.9706 0.1289 C 0 0 0 0 0 0 + 1.5681 -1.7828 -0.1305 C 0 0 0 0 0 0 + 2.8232 -1.1838 -0.1867 C 0 0 0 0 0 0 + 2.9232 0.1969 -0.1162 C 0 0 0 0 0 0 + 1.7676 0.9906 -0.0012 C 0 0 0 0 0 0 + -0.9710 2.3406 0.1615 N 0 0 0 0 0 0 + -3.0372 -1.7452 0.2688 N 0 0 0 0 0 0 + 1.9426 2.4851 0.1168 C 0 0 0 0 0 0 + 3.2450 2.8976 -0.0047 F 0 0 0 0 0 0 + 1.5350 2.9880 1.3198 F 0 0 0 0 0 0 + 1.2722 3.1914 -0.8438 F 0 0 0 0 0 0 + 1.5063 -2.8697 -0.1747 H 0 0 0 0 0 0 + 3.7181 -1.7970 -0.2751 H 0 0 0 0 0 0 + 3.9129 0.6533 -0.1450 H 0 0 0 0 0 0 + -1.9423 2.6213 0.2752 H 0 0 0 0 0 0 + -0.4817 2.9016 -0.5310 H 0 0 0 0 0 0 + -3.0163 -2.7536 0.2340 H 0 0 0 0 0 0 + -3.9129 -1.2533 0.3674 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 17 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 13 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 15 1 0 0 0 + 13 16 1 0 0 0 +M END +> <Name> +6-2 + +> <Family> +G.2 + +> <PC_uM> +82.000000 + +> <TG_uM> +N/A + +> <RL_uM> +215.000000 + +> <set> +1 + +$$$$ +6-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.9015 0.3309 -0.0342 N 0 0 0 0 0 0 + -1.8621 -1.0010 -0.0384 C 0 0 0 0 0 0 + -0.7415 -1.7229 -0.0300 N 0 0 0 0 0 0 + 0.4253 -1.0661 -0.0182 C 0 0 0 0 0 0 + 0.5033 0.3287 -0.0071 C 0 0 0 0 0 0 + -0.7300 0.9880 -0.0050 C 0 0 0 0 0 0 + 1.6075 -1.8011 -0.0190 C 0 0 0 0 0 0 + 2.8639 -1.1876 -0.0091 C 0 0 0 0 0 0 + 2.9484 0.1964 0.0039 C 0 0 0 0 0 0 + 1.7768 0.9440 0.0056 C 0 0 0 0 0 0 + -0.8352 2.3642 -0.0545 N 0 0 0 0 0 0 + -3.0453 -1.6720 -0.0553 N 0 0 0 0 0 0 + 1.8866 2.2820 0.0310 F 0 0 0 0 0 0 + 1.5559 -2.8894 -0.0283 H 0 0 0 0 0 0 + 3.7675 -1.7940 -0.0100 H 0 0 0 0 0 0 + 3.9133 0.6952 0.0151 H 0 0 0 0 0 0 + -0.1180 2.9276 0.3917 H 0 0 0 0 0 0 + -1.7760 2.7445 -0.0336 H 0 0 0 0 0 0 + -3.0486 -2.6812 -0.0603 H 0 0 0 0 0 0 + -3.9128 -1.1562 -0.0637 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-3 + +> <Family> +G.2 + +> <PC_uM> +0.410000 + +> <TG_uM> +N/A + +> <RL_uM> +5.000000 + +> <set> +1 + +$$$$ +6-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.9144 0.3265 -0.0322 N 0 0 0 0 0 0 + -1.8591 -1.0009 -0.0365 C 0 0 0 0 0 0 + -0.7292 -1.7016 -0.0304 N 0 0 0 0 0 0 + 0.4278 -1.0300 -0.0193 C 0 0 0 0 0 0 + 0.5101 0.3694 -0.0062 C 0 0 0 0 0 0 + -0.7506 1.0006 -0.0055 C 0 0 0 0 0 0 + 1.5944 -1.7848 -0.0229 C 0 0 0 0 0 0 + 2.8590 -1.1991 -0.0132 C 0 0 0 0 0 0 + 2.9675 0.1816 0.0039 C 0 0 0 0 0 0 + 1.8108 0.9659 0.0091 C 0 0 0 0 0 0 + -0.9064 2.3697 -0.0595 N 0 0 0 0 0 0 + -3.0321 -1.6892 -0.0515 N 0 0 0 0 0 0 + 2.0650 2.6808 0.0543 Cl 0 0 0 0 0 0 + 1.5238 -2.8723 -0.0344 H 0 0 0 0 0 0 + 3.7510 -1.8221 -0.0166 H 0 0 0 0 0 0 + 3.9538 0.6410 0.0163 H 0 0 0 0 0 0 + -0.2064 2.9617 0.3759 H 0 0 0 0 0 0 + -1.8595 2.7161 -0.0388 H 0 0 0 0 0 0 + -3.0208 -2.6983 -0.0569 H 0 0 0 0 0 0 + -3.9071 -1.1861 -0.0583 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-4 + +> <Family> +G.2 + +> <PC_uM> +0.420000 + +> <TG_uM> +N/A + +> <RL_uM> +3.900000 + +> <set> +0 + +$$$$ +6-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.9820 0.2785 0.0410 N 0 0 0 0 0 0 + -1.8950 -1.0457 0.0091 C 0 0 0 0 0 0 + -0.7484 -1.7169 -0.0240 N 0 0 0 0 0 0 + 0.3922 -1.0181 -0.0252 C 0 0 0 0 0 0 + 0.4464 0.3838 0.0066 C 0 0 0 0 0 0 + -0.8341 0.9812 0.0399 C 0 0 0 0 0 0 + 1.5713 -1.7516 -0.0604 C 0 0 0 0 0 0 + 2.8249 -1.1444 -0.0653 C 0 0 0 0 0 0 + 2.9103 0.2373 -0.0342 C 0 0 0 0 0 0 + 1.7403 1.0028 0.0015 C 0 0 0 0 0 0 + -1.0214 2.3593 0.0741 N 0 0 0 0 0 0 + -3.0503 -1.7634 0.0101 N 0 0 0 0 0 0 + 2.0109 2.8894 0.0420 Br 0 0 0 0 0 0 + 1.5198 -2.8399 -0.0850 H 0 0 0 0 0 0 + 3.7272 -1.7518 -0.0932 H 0 0 0 0 0 0 + 3.8916 0.7083 -0.0380 H 0 0 0 0 0 0 + -0.6247 2.7998 0.9031 H 0 0 0 0 0 0 + -0.6505 2.8373 -0.7460 H 0 0 0 0 0 0 + -3.0138 -2.7717 -0.0140 H 0 0 0 0 0 0 + -3.9376 -1.2829 0.0342 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-5 + +> <Family> +G.2 + +> <PC_uM> +0.280000 + +> <TG_uM> +N/A + +> <RL_uM> +2.300000 + +> <set> +0 + +$$$$ +6-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.9882 0.2069 0.0407 N 0 0 0 0 0 0 + -1.8945 -1.1159 0.0093 C 0 0 0 0 0 0 + -0.7443 -1.7791 -0.0234 N 0 0 0 0 0 0 + 0.3920 -1.0740 -0.0249 C 0 0 0 0 0 0 + 0.4444 0.3293 0.0061 C 0 0 0 0 0 0 + -0.8438 0.9161 0.0391 C 0 0 0 0 0 0 + 1.5688 -1.8102 -0.0596 C 0 0 0 0 0 0 + 2.8236 -1.2077 -0.0652 C 0 0 0 0 0 0 + 2.9134 0.1733 -0.0353 C 0 0 0 0 0 0 + 1.7445 0.9447 0.0000 C 0 0 0 0 0 0 + -1.0462 2.2910 0.0732 N 0 0 0 0 0 0 + -3.0456 -1.8403 0.0107 N 0 0 0 0 0 0 + 2.0895 3.0302 0.0418 I 0 0 0 0 0 0 + 1.5147 -2.8986 -0.0835 H 0 0 0 0 0 0 + 3.7239 -1.8182 -0.0928 H 0 0 0 0 0 0 + 3.8998 0.6338 -0.0400 H 0 0 0 0 0 0 + -0.6550 2.7359 0.9024 H 0 0 0 0 0 0 + -0.6808 2.7730 -0.7470 H 0 0 0 0 0 0 + -3.0032 -2.8484 -0.0127 H 0 0 0 0 0 0 + -3.9356 -1.3649 0.0351 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-6 + +> <Family> +G.2 + +> <PC_uM> +0.520000 + +> <TG_uM> +N/A + +> <RL_uM> +2.400000 + +> <set> +0 + +$$$$ +6-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 24 25 0 0 0 0 0 0 0 0999 V2000 + -2.0446 -0.2578 -0.5980 N 0 0 0 0 0 0 + -1.9430 -1.5717 -0.7738 C 0 0 0 0 0 0 + -0.7941 -2.2426 -0.7676 N 0 0 0 0 0 0 + 0.3356 -1.5511 -0.5753 C 0 0 0 0 0 0 + 0.3689 -0.1629 -0.3869 C 0 0 0 0 0 0 + -0.9064 0.4350 -0.4162 C 0 0 0 0 0 0 + 1.5265 -2.2624 -0.5638 C 0 0 0 0 0 0 + 2.7575 -1.6374 -0.3735 C 0 0 0 0 0 0 + 2.8134 -0.2615 -0.1929 C 0 0 0 0 0 0 + 1.6348 0.4886 -0.1989 C 0 0 0 0 0 0 + -1.0984 1.7813 -0.1782 N 0 0 0 0 0 0 + -3.0882 -2.2793 -0.9690 N 0 0 0 0 0 0 + 1.6104 1.8555 -0.0498 O 0 0 0 0 0 0 + 2.8490 2.5211 0.1906 C 0 0 0 0 0 0 + 1.5043 -3.3421 -0.7076 H 0 0 0 0 0 0 + 3.6723 -2.2274 -0.3710 H 0 0 0 0 0 0 + 3.7918 0.1905 -0.0559 H 0 0 0 0 0 0 + -0.3402 2.4217 -0.3956 H 0 0 0 0 0 0 + -2.0447 2.1374 -0.2504 H 0 0 0 0 0 0 + -3.0427 -3.2785 -1.1035 H 0 0 0 0 0 0 + -3.9767 -1.8007 -0.9773 H 0 0 0 0 0 0 + 2.6338 3.5869 0.3136 H 0 0 0 0 0 0 + 3.5242 2.4145 -0.6645 H 0 0 0 0 0 0 + 3.3146 2.1664 1.1159 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 13 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 14 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 +M END +> <Name> +6-7 + +> <Family> +G.2 + +> <PC_uM> +4.500000 + +> <TG_uM> +0.480000 + +> <RL_uM> +1.200000 + +> <set> +0 + +$$$$ +6-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.0477 -0.7003 -0.6974 N 0 0 0 0 0 0 + -1.9443 -2.0184 -0.8372 C 0 0 0 0 0 0 + -0.7971 -2.6905 -0.7860 N 0 0 0 0 0 0 + 0.3281 -1.9965 -0.5765 C 0 0 0 0 0 0 + 0.3570 -0.6062 -0.4038 C 0 0 0 0 0 0 + -0.9163 -0.0078 -0.4765 C 0 0 0 0 0 0 + 1.5189 -2.7066 -0.5317 C 0 0 0 0 0 0 + 2.7445 -2.0791 -0.3167 C 0 0 0 0 0 0 + 2.7942 -0.7031 -0.1351 C 0 0 0 0 0 0 + 1.6154 0.0456 -0.1730 C 0 0 0 0 0 0 + -1.0965 1.3590 -0.4060 N 0 0 0 0 0 0 + -3.0848 -2.7283 -1.0507 N 0 0 0 0 0 0 + 1.5787 1.4061 0.0210 O 0 0 0 0 0 0 + 2.8197 2.0947 0.2000 C 0 0 0 0 0 0 + 2.5116 3.5738 0.3469 C 0 0 0 0 0 0 + 1.5009 -3.7874 -0.6678 H 0 0 0 0 0 0 + 3.6593 -2.6683 -0.2870 H 0 0 0 0 0 0 + 3.7669 -0.2514 0.0385 H 0 0 0 0 0 0 + -0.4088 1.9100 0.0995 H 0 0 0 0 0 0 + -2.0477 1.7076 -0.4331 H 0 0 0 0 0 0 + -3.0375 -3.7303 -1.1624 H 0 0 0 0 0 0 + -3.9713 -2.2484 -1.0974 H 0 0 0 0 0 0 + 3.4655 1.9486 -0.6734 H 0 0 0 0 0 0 + 3.3206 1.7418 1.1085 H 0 0 0 0 0 0 + 3.4294 4.1514 0.4884 H 0 0 0 0 0 0 + 1.8493 3.7465 1.2017 H 0 0 0 0 0 0 + 1.9905 3.9488 -0.5403 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 16 1 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 13 1 0 0 0 + 11 19 1 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 14 15 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 + 15 25 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 +M END +> <Name> +6-8 + +> <Family> +G.2 + +> <PC_uM> +4.700000 + +> <TG_uM> +8.700000 + +> <RL_uM> +11.000000 + +> <set> +1 + +$$$$ +6-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.1843 -1.3906 -1.4041 N 0 0 0 0 0 0 + -2.0524 -2.6998 -1.5946 C 0 0 0 0 0 0 + -0.8994 -3.3581 -1.5084 N 0 0 0 0 0 0 + 0.2012 -2.6594 -1.2052 C 0 0 0 0 0 0 + 0.1983 -1.2782 -0.9692 C 0 0 0 0 0 0 + -1.0780 -0.6938 -1.0894 C 0 0 0 0 0 0 + 1.3987 -3.3549 -1.1253 C 0 0 0 0 0 0 + 2.6004 -2.7214 -0.8139 C 0 0 0 0 0 0 + 2.6179 -1.3548 -0.5669 C 0 0 0 0 0 0 + 1.4309 -0.6215 -0.6358 C 0 0 0 0 0 0 + -1.2822 0.6665 -0.9722 N 0 0 0 0 0 0 + -3.1681 -3.4151 -1.9012 N 0 0 0 0 0 0 + 1.3607 0.7280 -0.3823 O 0 0 0 0 0 0 + 2.5697 1.4159 -0.0443 C 0 0 0 0 0 0 + 2.2175 2.8829 0.1832 C 0 0 0 0 0 0 + 3.4370 3.7069 0.5550 C 0 0 0 0 0 0 + 1.4052 -4.4284 -1.3112 H 0 0 0 0 0 0 + 3.5218 -3.2988 -0.7607 H 0 0 0 0 0 0 + 3.5724 -0.8981 -0.3207 H 0 0 0 0 0 0 + -0.6314 1.2046 -0.4075 H 0 0 0 0 0 0 + -2.2351 1.0046 -1.0396 H 0 0 0 0 0 0 + -3.0989 -4.4107 -2.0524 H 0 0 0 0 0 0 + -4.0586 -2.9457 -1.9744 H 0 0 0 0 0 0 + 3.2896 1.3363 -0.8675 H 0 0 0 0 0 0 + 2.9955 0.9962 0.8747 H 0 0 0 0 0 0 + 1.4605 2.9605 0.9729 H 0 0 0 0 0 0 + 1.7522 3.2933 -0.7211 H 0 0 0 0 0 0 + 3.1545 4.7525 0.7126 H 0 0 0 0 0 0 + 4.1897 3.6739 -0.2391 H 0 0 0 0 0 0 + 3.8942 3.3362 1.4779 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 17 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 13 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 14 15 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 +M END +> <Name> +6-9 + +> <Family> +G.2 + +> <PC_uM> +0.960000 + +> <TG_uM> +0.150000 + +> <RL_uM> +0.120000 + +> <set> +1 + +$$$$ +6-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 28 0 0 0 0 0 0 0 0999 V2000 + -2.0549 -0.7249 -0.7448 N 0 0 0 0 0 0 + -1.9467 -2.0404 -0.9019 C 0 0 0 0 0 0 + -0.7996 -2.7111 -0.8373 N 0 0 0 0 0 0 + 0.3203 -2.0180 -0.5989 C 0 0 0 0 0 0 + 0.3449 -0.6297 -0.4084 C 0 0 0 0 0 0 + -0.9294 -0.0342 -0.4910 C 0 0 0 0 0 0 + 1.5102 -2.7283 -0.5416 C 0 0 0 0 0 0 + 2.7314 -2.1031 -0.2977 C 0 0 0 0 0 0 + 2.7782 -0.7289 -0.1024 C 0 0 0 0 0 0 + 1.6006 0.0209 -0.1554 C 0 0 0 0 0 0 + -1.1177 1.3309 -0.3935 N 0 0 0 0 0 0 + -3.0816 -2.7489 -1.1476 N 0 0 0 0 0 0 + 1.5646 1.3813 0.0454 O 0 0 0 0 0 0 + 2.8180 2.0802 0.1690 C 0 0 0 0 0 0 + 2.5815 3.5791 0.2726 C 0 0 0 0 0 0 + 1.9629 4.0753 -0.8294 F 0 0 0 0 0 0 + 3.7490 4.2605 0.4094 F 0 0 0 0 0 0 + 1.8103 3.9001 1.3431 F 0 0 0 0 0 0 + 1.4950 -3.8074 -0.6901 H 0 0 0 0 0 0 + 3.6455 -2.6931 -0.2570 H 0 0 0 0 0 0 + 3.7486 -0.2821 0.0945 H 0 0 0 0 0 0 + -0.4770 1.8600 0.1890 H 0 0 0 0 0 0 + -2.0750 1.6628 -0.4379 H 0 0 0 0 0 0 + -3.0305 -3.7491 -1.2721 H 0 0 0 0 0 0 + -3.9680 -2.2696 -1.2042 H 0 0 0 0 0 0 + 3.4407 1.8870 -0.7119 H 0 0 0 0 0 0 + 3.3348 1.7457 1.0754 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 19 1 0 0 0 + 8 9 1 0 0 0 + 8 20 1 0 0 0 + 9 10 2 0 0 0 + 9 21 1 0 0 0 + 10 13 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 15 18 1 0 0 0 +M END +> <Name> +6-10 + +> <Family> +G.2 + +> <PC_uM> +13.000000 + +> <TG_uM> +N/A + +> <RL_uM> +0.140000 + +> <set> +1 + +$$$$ +6-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.2713 -1.4786 -1.5067 N 0 0 0 0 0 0 + -2.1315 -2.7866 -1.6975 C 0 0 0 0 0 0 + -0.9800 -3.4422 -1.5797 N 0 0 0 0 0 0 + 0.1099 -2.7414 -1.2447 C 0 0 0 0 0 0 + 0.0986 -1.3602 -1.0067 C 0 0 0 0 0 0 + -1.1764 -0.7802 -1.1573 C 0 0 0 0 0 0 + 1.3052 -3.4357 -1.1322 C 0 0 0 0 0 0 + 2.4971 -2.8015 -0.7875 C 0 0 0 0 0 0 + 2.5077 -1.4344 -0.5421 C 0 0 0 0 0 0 + 1.3230 -0.7012 -0.6445 C 0 0 0 0 0 0 + -1.3916 0.5785 -1.0343 N 0 0 0 0 0 0 + -3.2361 -3.5036 -2.0384 N 0 0 0 0 0 0 + 1.2489 0.6502 -0.3966 O 0 0 0 0 0 0 + 2.4693 1.3556 -0.0893 C 0 0 0 0 0 0 + 2.1645 2.8379 0.0948 C 0 0 0 0 0 0 + 3.4320 3.6120 0.4328 C 0 0 0 0 0 0 + 1.2241 2.9935 1.0798 F 0 0 0 0 0 0 + 1.5844 3.3323 -1.0440 F 0 0 0 0 0 0 + 4.3766 3.5139 -0.5422 F 0 0 0 0 0 0 + 4.0149 3.1779 1.5835 F 0 0 0 0 0 0 + 3.1873 4.9418 0.6014 F 0 0 0 0 0 0 + 1.3181 -4.5092 -1.3178 H 0 0 0 0 0 0 + 3.4166 -3.3788 -0.7076 H 0 0 0 0 0 0 + 3.4560 -0.9803 -0.2693 H 0 0 0 0 0 0 + -0.7874 1.1053 -0.4116 H 0 0 0 0 0 0 + -2.3471 0.9029 -1.1323 H 0 0 0 0 0 0 + -3.1605 -4.4989 -2.1879 H 0 0 0 0 0 0 + -4.1258 -3.0367 -2.1336 H 0 0 0 0 0 0 + 3.1733 1.2310 -0.9201 H 0 0 0 0 0 0 + 2.8865 0.9523 0.8405 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 24 1 0 0 0 + 10 13 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 15 18 1 0 0 0 + 16 19 1 0 0 0 + 16 20 1 0 0 0 + 16 21 1 0 0 0 +M END +> <Name> +6-11 + +> <Family> +G.2 + +> <PC_uM> +54.000000 + +> <TG_uM> +N/A + +> <RL_uM> +0.410000 + +> <set> +2 + +$$$$ +6-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 34 0 0 0 0 0 0 0 0999 V2000 + -2.3374 -1.6159 -2.3998 N 0 0 0 0 0 0 + -2.1529 -2.9197 -2.5818 C 0 0 0 0 0 0 + -1.0114 -3.5566 -2.3350 N 0 0 0 0 0 0 + 0.0198 -2.8402 -1.8713 C 0 0 0 0 0 0 + -0.0435 -1.4613 -1.6281 C 0 0 0 0 0 0 + -1.3030 -0.9020 -1.9214 C 0 0 0 0 0 0 + 1.2059 -3.5152 -1.6247 C 0 0 0 0 0 0 + 2.3380 -2.8641 -1.1388 C 0 0 0 0 0 0 + 2.2959 -1.4992 -0.8851 C 0 0 0 0 0 0 + 1.1190 -0.7846 -1.1224 C 0 0 0 0 0 0 + -1.5560 0.4514 -1.8146 N 0 0 0 0 0 0 + -3.1975 -3.6522 -3.0536 N 0 0 0 0 0 0 + 0.9944 0.5642 -0.8796 O 0 0 0 0 0 0 + 2.1575 1.2861 -0.4227 C 0 0 0 0 0 0 + 1.8072 2.7702 -0.2897 C 0 0 0 0 0 0 + 2.9781 3.6733 0.0586 C 0 0 0 0 0 0 + 0.7948 2.9176 0.6192 F 0 0 0 0 0 0 + 1.2689 3.1907 -1.4851 F 0 0 0 0 0 0 + 3.9448 3.5887 -0.9117 F 0 0 0 0 0 0 + 2.5585 4.9845 0.0272 F 0 0 0 0 0 0 + 3.5647 3.3596 1.4223 C 0 0 0 0 0 0 + 2.6519 3.4485 2.4250 F 0 0 0 0 0 0 + 4.5712 4.2229 1.7431 F 0 0 0 0 0 0 + 4.1040 2.1140 1.4917 F 0 0 0 0 0 0 + 1.2593 -4.5867 -1.8143 H 0 0 0 0 0 0 + 3.2518 -3.4267 -0.9557 H 0 0 0 0 0 0 + 3.1978 -1.0325 -0.4996 H 0 0 0 0 0 0 + -1.0383 0.9837 -1.1229 H 0 0 0 0 0 0 + -2.5001 0.7588 -2.0197 H 0 0 0 0 0 0 + -3.0868 -4.6443 -3.2020 H 0 0 0 0 0 0 + -4.0775 -3.1991 -3.2505 H 0 0 0 0 0 0 + 2.9644 1.1696 -1.1547 H 0 0 0 0 0 0 + 2.4436 0.8816 0.5524 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 27 1 0 0 0 + 10 13 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 15 18 1 0 0 0 + 16 19 1 0 0 0 + 16 20 1 0 0 0 + 16 21 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 21 24 1 0 0 0 +M END +> <Name> +6-12 + +> <Family> +G.2 + +> <PC_uM> +71.000000 + +> <TG_uM> +N/A + +> <RL_uM> +6.100000 + +> <set> +0 + +$$$$ +6-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 24 25 0 0 0 0 0 0 0 0999 V2000 + -1.9806 -0.2385 -0.7299 N 0 0 0 0 0 0 + -1.8977 -1.5630 -0.7486 C 0 0 0 0 0 0 + -0.7535 -2.2379 -0.7857 N 0 0 0 0 0 0 + 0.3891 -1.5425 -0.8071 C 0 0 0 0 0 0 + 0.4503 -0.1398 -0.7926 C 0 0 0 0 0 0 + -0.8301 0.4601 -0.7535 C 0 0 0 0 0 0 + 1.5632 -2.2815 -0.8469 C 0 0 0 0 0 0 + 2.8179 -1.6798 -0.8792 C 0 0 0 0 0 0 + 2.9099 -0.2976 -0.8693 C 0 0 0 0 0 0 + 1.7475 0.4853 -0.8183 C 0 0 0 0 0 0 + -1.0121 1.8402 -0.7119 N 0 0 0 0 0 0 + -3.0550 -2.2773 -0.7271 N 0 0 0 0 0 0 + 2.0075 2.2671 -0.8363 S 0 0 0 0 0 0 + 2.6300 2.4802 0.8569 C 0 0 0 0 0 0 + 1.5070 -3.3698 -0.8573 H 0 0 0 0 0 0 + 3.7173 -2.2912 -0.9158 H 0 0 0 0 0 0 + 3.8968 0.1617 -0.9058 H 0 0 0 0 0 0 + -0.6384 2.2652 0.1357 H 0 0 0 0 0 0 + -0.5885 2.3197 -1.5064 H 0 0 0 0 0 0 + -3.0216 -3.2859 -0.7399 H 0 0 0 0 0 0 + -3.9406 -1.7939 -0.6981 H 0 0 0 0 0 0 + 2.7883 3.5450 1.0473 H 0 0 0 0 0 0 + 3.5817 1.9590 0.9893 H 0 0 0 0 0 0 + 1.9031 2.1009 1.5804 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 13 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 14 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 +M END +> <Name> +6-13 + +> <Family> +G.2 + +> <PC_uM> +1.100000 + +> <TG_uM> +N/A + +> <RL_uM> +0.540000 + +> <set> +2 + +$$$$ +6-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.5124 0.3298 -0.0425 N 0 0 0 0 0 0 + -2.4640 -1.0020 -0.0388 C 0 0 0 0 0 0 + -1.3402 -1.7189 -0.0152 N 0 0 0 0 0 0 + -0.1772 -1.0551 -0.0044 C 0 0 0 0 0 0 + -0.1056 0.3404 -0.0063 C 0 0 0 0 0 0 + -1.3448 0.9914 -0.0062 C 0 0 0 0 0 0 + 1.0102 -1.7771 0.0047 C 0 0 0 0 0 0 + 2.2616 -1.1503 0.0065 C 0 0 0 0 0 0 + 2.3474 0.2396 -0.0033 C 0 0 0 0 0 0 + 1.1617 0.9811 -0.0107 C 0 0 0 0 0 0 + -1.4513 2.3713 -0.0370 N 0 0 0 0 0 0 + -3.6436 -1.6797 -0.0612 N 0 0 0 0 0 0 + 3.6747 0.9383 -0.0076 C 0 0 0 0 0 0 + 0.9697 -2.8656 0.0083 H 0 0 0 0 0 0 + 3.1616 -1.7640 0.0126 H 0 0 0 0 0 0 + 1.2185 2.0689 -0.0249 H 0 0 0 0 0 0 + -0.7973 2.9167 0.5153 H 0 0 0 0 0 0 + -2.4022 2.7289 -0.0381 H 0 0 0 0 0 0 + -3.6412 -2.6890 -0.0597 H 0 0 0 0 0 0 + -4.5137 -1.1687 -0.0802 H 0 0 0 0 0 0 + 3.7723 1.5566 -0.9057 H 0 0 0 0 0 0 + 4.5045 0.2238 0.0004 H 0 0 0 0 0 0 + 3.7694 1.5730 0.8793 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 +M END +> <Name> +6-14 + +> <Family> +G.2 + +> <PC_uM> +20.000000 + +> <TG_uM> +N/A + +> <RL_uM> +55.000000 + +> <set> +1 + +$$$$ +6-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.6008 0.3246 -0.0643 N 0 0 0 0 0 0 + -2.5535 -1.0072 -0.0615 C 0 0 0 0 0 0 + -1.4301 -1.7246 -0.0346 N 0 0 0 0 0 0 + -0.2670 -1.0617 -0.0195 C 0 0 0 0 0 0 + -0.1938 0.3338 -0.0198 C 0 0 0 0 0 0 + -1.4330 0.9852 -0.0231 C 0 0 0 0 0 0 + 0.9206 -1.7839 -0.0077 C 0 0 0 0 0 0 + 2.1738 -1.1572 -0.0026 C 0 0 0 0 0 0 + 2.2664 0.2355 -0.0115 C 0 0 0 0 0 0 + 1.0753 0.9748 -0.0206 C 0 0 0 0 0 0 + -1.5374 2.3653 -0.0520 N 0 0 0 0 0 0 + -3.7334 -1.6842 -0.0887 N 0 0 0 0 0 0 + 3.5996 0.9406 -0.0131 C 0 0 0 0 0 0 + 3.7695 1.7578 1.0704 F 0 0 0 0 0 0 + 3.7751 1.7427 -1.1069 F 0 0 0 0 0 0 + 4.6775 0.0989 -0.0046 F 0 0 0 0 0 0 + 0.8796 -2.8725 -0.0052 H 0 0 0 0 0 0 + 3.0728 -1.7731 0.0051 H 0 0 0 0 0 0 + 1.1317 2.0633 -0.0341 H 0 0 0 0 0 0 + -0.8902 2.9091 0.5096 H 0 0 0 0 0 0 + -2.4885 2.7225 -0.0589 H 0 0 0 0 0 0 + -3.7315 -2.6935 -0.0881 H 0 0 0 0 0 0 + -4.6031 -1.1726 -0.1104 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 17 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 19 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 15 1 0 0 0 + 13 16 1 0 0 0 +M END +> <Name> +6-15 + +> <Family> +G.2 + +> <PC_uM> +2.700000 + +> <TG_uM> +3.100000 + +> <RL_uM> +4.100000 + +> <set> +0 + +$$$$ +6-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.9914 0.3358 -0.0484 N 0 0 0 0 0 0 + -1.9548 -0.9966 -0.0434 C 0 0 0 0 0 0 + -0.8372 -1.7236 -0.0203 N 0 0 0 0 0 0 + 0.3310 -1.0711 -0.0110 C 0 0 0 0 0 0 + 0.4133 0.3267 -0.0138 C 0 0 0 0 0 0 + -0.8189 0.9882 -0.0137 C 0 0 0 0 0 0 + 1.5133 -1.8057 -0.0027 C 0 0 0 0 0 0 + 2.7668 -1.1867 -0.0028 C 0 0 0 0 0 0 + 2.8387 0.1954 -0.0133 C 0 0 0 0 0 0 + 1.6813 0.9596 -0.0196 C 0 0 0 0 0 0 + -0.9125 2.3685 -0.0470 N 0 0 0 0 0 0 + -3.1403 -1.6639 -0.0641 N 0 0 0 0 0 0 + 4.0340 0.7992 -0.0184 F 0 0 0 0 0 0 + 1.4642 -2.8935 0.0014 H 0 0 0 0 0 0 + 3.6757 -1.7813 0.0025 H 0 0 0 0 0 0 + 1.7691 2.0420 -0.0337 H 0 0 0 0 0 0 + -0.2548 2.9106 0.5042 H 0 0 0 0 0 0 + -1.8603 2.7347 -0.0495 H 0 0 0 0 0 0 + -3.1467 -2.6731 -0.0616 H 0 0 0 0 0 0 + -4.0059 -1.1453 -0.0823 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-16 + +> <Family> +G.2 + +> <PC_uM> +119.000000 + +> <TG_uM> +104.000000 + +> <RL_uM> +452.000000 + +> <set> +1 + +$$$$ +6-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.1640 0.3351 -0.0489 N 0 0 0 0 0 0 + -2.1261 -0.9971 -0.0437 C 0 0 0 0 0 0 + -1.0076 -1.7225 -0.0200 N 0 0 0 0 0 0 + 0.1597 -1.0682 -0.0107 C 0 0 0 0 0 0 + 0.2415 0.3286 -0.0140 C 0 0 0 0 0 0 + -0.9920 0.9885 -0.0138 C 0 0 0 0 0 0 + 1.3418 -1.8006 -0.0021 C 0 0 0 0 0 0 + 2.5965 -1.1813 -0.0025 C 0 0 0 0 0 0 + 2.6756 0.2039 -0.0138 C 0 0 0 0 0 0 + 1.5105 0.9632 -0.0204 C 0 0 0 0 0 0 + -1.0879 2.3688 -0.0460 N 0 0 0 0 0 0 + -3.3108 -1.6658 -0.0648 N 0 0 0 0 0 0 + 4.2107 0.9787 -0.0207 Cl 0 0 0 0 0 0 + 1.2937 -2.8886 0.0024 H 0 0 0 0 0 0 + 3.4965 -1.7916 0.0032 H 0 0 0 0 0 0 + 1.5797 2.0482 -0.0358 H 0 0 0 0 0 0 + -0.4331 2.9111 0.5082 H 0 0 0 0 0 0 + -2.0366 2.7325 -0.0494 H 0 0 0 0 0 0 + -3.3160 -2.6751 -0.0620 H 0 0 0 0 0 0 + -4.1769 -1.1482 -0.0836 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-17 + +> <Family> +G.2 + +> <PC_uM> +3.600000 + +> <TG_uM> +14.000000 + +> <RL_uM> +29.000000 + +> <set> +0 + +$$$$ +6-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.2348 0.3347 -0.0489 N 0 0 0 0 0 0 + -2.1961 -0.9974 -0.0439 C 0 0 0 0 0 0 + -1.0773 -1.7221 -0.0203 N 0 0 0 0 0 0 + 0.0898 -1.0671 -0.0110 C 0 0 0 0 0 0 + 0.1709 0.3296 -0.0142 C 0 0 0 0 0 0 + -1.0631 0.9887 -0.0140 C 0 0 0 0 0 0 + 1.2722 -1.7991 -0.0022 C 0 0 0 0 0 0 + 2.5271 -1.1806 -0.0023 C 0 0 0 0 0 0 + 2.6052 0.2047 -0.0137 C 0 0 0 0 0 0 + 1.4400 0.9645 -0.0206 C 0 0 0 0 0 0 + -1.1602 2.3690 -0.0459 N 0 0 0 0 0 0 + -3.3804 -1.6669 -0.0648 N 0 0 0 0 0 0 + 4.2914 1.0562 -0.0210 Br 0 0 0 0 0 0 + 1.2238 -2.8872 0.0025 H 0 0 0 0 0 0 + 3.4252 -1.7940 0.0035 H 0 0 0 0 0 0 + 1.5056 2.0500 -0.0360 H 0 0 0 0 0 0 + -0.5054 2.9114 0.5083 H 0 0 0 0 0 0 + -2.1090 2.7321 -0.0489 H 0 0 0 0 0 0 + -3.3850 -2.6761 -0.0623 H 0 0 0 0 0 0 + -4.2469 -1.1497 -0.0833 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-18 + +> <Family> +G.2 + +> <PC_uM> +1.600000 + +> <TG_uM> +N/A + +> <RL_uM> +14.000000 + +> <set> +0 + +$$$$ +6-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.3481 0.3350 -0.0490 N 0 0 0 0 0 0 + -2.3078 -0.9970 -0.0440 C 0 0 0 0 0 0 + -1.1881 -1.7203 -0.0202 N 0 0 0 0 0 0 + -0.0218 -1.0638 -0.0109 C 0 0 0 0 0 0 + 0.0581 0.3326 -0.0142 C 0 0 0 0 0 0 + -1.1770 0.9903 -0.0139 C 0 0 0 0 0 0 + 1.1611 -1.7943 -0.0020 C 0 0 0 0 0 0 + 2.4160 -1.1750 -0.0022 C 0 0 0 0 0 0 + 2.4946 0.2110 -0.0138 C 0 0 0 0 0 0 + 1.3270 0.9690 -0.0207 C 0 0 0 0 0 0 + -1.2759 2.3705 -0.0455 N 0 0 0 0 0 0 + -3.4913 -1.6678 -0.0651 N 0 0 0 0 0 0 + 4.3468 1.1478 -0.0222 I 0 0 0 0 0 0 + 1.1137 -2.8824 0.0027 H 0 0 0 0 0 0 + 3.3114 -1.7930 0.0037 H 0 0 0 0 0 0 + 1.3859 2.0550 -0.0365 H 0 0 0 0 0 0 + -0.6222 2.9135 0.5092 H 0 0 0 0 0 0 + -2.2253 2.7321 -0.0486 H 0 0 0 0 0 0 + -3.4948 -2.6770 -0.0624 H 0 0 0 0 0 0 + -4.3584 -1.1516 -0.0840 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-19 + +> <Family> +G.2 + +> <PC_uM> +1.600000 + +> <TG_uM> +1.600000 + +> <RL_uM> +5.900000 + +> <set> +0 + +$$$$ +6-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 24 25 0 0 0 0 0 0 0 0999 V2000 + -2.5762 0.3031 0.5388 N 0 0 0 0 0 0 + -2.5528 -1.0195 0.6983 C 0 0 0 0 0 0 + -1.4439 -1.7586 0.7229 N 0 0 0 0 0 0 + -0.2725 -1.1299 0.5662 C 0 0 0 0 0 0 + -0.1735 0.2532 0.3915 C 0 0 0 0 0 0 + -1.3974 0.9322 0.4078 C 0 0 0 0 0 0 + 0.8971 -1.8774 0.5716 C 0 0 0 0 0 0 + 2.1529 -1.2838 0.4022 C 0 0 0 0 0 0 + 2.2634 0.0905 0.2190 C 0 0 0 0 0 0 + 1.1018 0.8586 0.2124 C 0 0 0 0 0 0 + -1.4821 2.3014 0.2226 N 0 0 0 0 0 0 + -3.7427 -1.6624 0.8461 N 0 0 0 0 0 0 + 3.5392 0.5514 0.0592 O 0 0 0 0 0 0 + 3.6980 1.9572 -0.1271 C 0 0 0 0 0 0 + 0.8405 -2.9562 0.7084 H 0 0 0 0 0 0 + 3.0437 -1.9096 0.4122 H 0 0 0 0 0 0 + 1.1484 1.9336 0.0641 H 0 0 0 0 0 0 + -0.7852 2.8918 0.6650 H 0 0 0 0 0 0 + -2.4255 2.6782 0.2473 H 0 0 0 0 0 0 + -3.7587 -2.6640 0.9685 H 0 0 0 0 0 0 + -4.6021 -1.1333 0.8320 H 0 0 0 0 0 0 + 4.7679 2.1596 -0.2341 H 0 0 0 0 0 0 + 3.3379 2.5125 0.7452 H 0 0 0 0 0 0 + 3.2012 2.2905 -1.0442 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 17 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 14 22 1 0 0 0 + 14 23 1 0 0 0 + 14 24 1 0 0 0 +M END +> <Name> +6-20 + +> <Family> +G.2 + +> <PC_uM> +58.000000 + +> <TG_uM> +22.000000 + +> <RL_uM> +46.000000 + +> <set> +1 + +$$$$ +6-21 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.3652 0.3484 -0.0251 N 0 0 0 0 0 0 + -2.3148 -0.9831 -0.0502 C 0 0 0 0 0 0 + -1.1901 -1.6991 -0.0342 N 0 0 0 0 0 0 + -0.0277 -1.0350 0.0005 C 0 0 0 0 0 0 + 0.0407 0.3604 0.0284 C 0 0 0 0 0 0 + -1.1989 1.0105 0.0332 C 0 0 0 0 0 0 + 1.1616 -1.7577 0.0032 C 0 0 0 0 0 0 + 2.4197 -1.1353 0.0383 C 0 0 0 0 0 0 + 2.4827 0.2563 0.0438 C 0 0 0 0 0 0 + 1.3049 1.0013 0.0434 C 0 0 0 0 0 0 + -1.3062 2.3905 0.0295 N 0 0 0 0 0 0 + -3.4932 -1.6618 -0.0960 N 0 0 0 0 0 0 + 3.6744 -1.9576 0.0052 C 0 0 0 0 0 0 + 1.1072 -2.8461 -0.0240 H 0 0 0 0 0 0 + 3.4428 0.7708 0.0484 H 0 0 0 0 0 0 + 1.3736 2.0877 0.0473 H 0 0 0 0 0 0 + -0.6538 2.9253 0.5940 H 0 0 0 0 0 0 + -2.2570 2.7483 0.0303 H 0 0 0 0 0 0 + -3.4893 -2.6708 -0.1165 H 0 0 0 0 0 0 + -4.3639 -1.1516 -0.1100 H 0 0 0 0 0 0 + 3.9618 -2.1598 -1.0311 H 0 0 0 0 0 0 + 3.5299 -2.9099 0.5261 H 0 0 0 0 0 0 + 4.4973 -1.4359 0.5051 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 15 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 +M END +> <Name> +6-21 + +> <Family> +G.2 + +> <PC_uM> +65.000000 + +> <TG_uM> +81.000000 + +> <RL_uM> +42.000000 + +> <set> +0 + +$$$$ +6-22 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.4289 0.4541 -0.0500 N 0 0 0 0 0 0 + -2.3731 -0.8769 -0.0885 C 0 0 0 0 0 0 + -1.2454 -1.5885 -0.0722 N 0 0 0 0 0 0 + -0.0869 -0.9204 -0.0229 C 0 0 0 0 0 0 + -0.0238 0.4748 0.0203 C 0 0 0 0 0 0 + -1.2659 1.1203 0.0234 C 0 0 0 0 0 0 + 1.1037 -1.6405 -0.0198 C 0 0 0 0 0 0 + 2.3640 -1.0172 0.0265 C 0 0 0 0 0 0 + 2.4188 0.3777 0.0523 C 0 0 0 0 0 0 + 1.2380 1.1197 0.0520 C 0 0 0 0 0 0 + -1.3780 2.4998 0.0335 N 0 0 0 0 0 0 + -3.5482 -1.5599 -0.1495 N 0 0 0 0 0 0 + 3.6230 -1.8450 0.0046 C 0 0 0 0 0 0 + 4.7068 -1.2144 0.5514 F 0 0 0 0 0 0 + 4.0036 -2.1937 -1.2614 F 0 0 0 0 0 0 + 3.5102 -3.0236 0.6900 F 0 0 0 0 0 0 + 1.0520 -2.7293 -0.0563 H 0 0 0 0 0 0 + 3.3771 0.8958 0.0725 H 0 0 0 0 0 0 + 1.3031 2.2063 0.0700 H 0 0 0 0 0 0 + -0.7316 3.0311 0.6080 H 0 0 0 0 0 0 + -2.3300 2.8543 0.0312 H 0 0 0 0 0 0 + -3.5397 -2.5686 -0.1807 H 0 0 0 0 0 0 + -4.4210 -1.0533 -0.1645 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 17 1 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 19 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 15 1 0 0 0 + 13 16 1 0 0 0 +M END +> <Name> +6-22 + +> <Family> +G.2 + +> <PC_uM> +31.000000 + +> <TG_uM> +N/A + +> <RL_uM> +63.000000 + +> <set> +0 + +$$$$ +6-23 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.9913 0.3358 -0.0479 N 0 0 0 0 0 0 + -1.9535 -0.9964 -0.0434 C 0 0 0 0 0 0 + -0.8351 -1.7224 -0.0209 N 0 0 0 0 0 0 + 0.3335 -1.0692 -0.0118 C 0 0 0 0 0 0 + 0.4148 0.3288 -0.0144 C 0 0 0 0 0 0 + -0.8193 0.9892 -0.0137 C 0 0 0 0 0 0 + 1.5106 -1.8048 -0.0037 C 0 0 0 0 0 0 + 2.7521 -1.1765 -0.0038 C 0 0 0 0 0 0 + 2.8529 0.2041 -0.0137 C 0 0 0 0 0 0 + 1.6855 0.9617 -0.0200 C 0 0 0 0 0 0 + -0.9146 2.3695 -0.0466 N 0 0 0 0 0 0 + -3.1382 -1.6650 -0.0636 N 0 0 0 0 0 0 + 3.8669 -1.9198 0.0026 F 0 0 0 0 0 0 + 1.4711 -2.8906 0.0001 H 0 0 0 0 0 0 + 3.8276 0.6830 -0.0175 H 0 0 0 0 0 0 + 1.7642 2.0470 -0.0339 H 0 0 0 0 0 0 + -0.2542 2.9114 0.5016 H 0 0 0 0 0 0 + -1.8623 2.7355 -0.0468 H 0 0 0 0 0 0 + -3.1436 -2.6742 -0.0614 H 0 0 0 0 0 0 + -4.0044 -1.1473 -0.0813 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 15 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-23 + +> <Family> +G.2 + +> <PC_uM> +41.000000 + +> <TG_uM> +N/A + +> <RL_uM> +189.000000 + +> <set> +0 + +$$$$ +6-24 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.1630 0.3348 -0.0474 N 0 0 0 0 0 0 + -2.1237 -0.9973 -0.0433 C 0 0 0 0 0 0 + -1.0044 -1.7219 -0.0217 N 0 0 0 0 0 0 + 0.1638 -1.0679 -0.0128 C 0 0 0 0 0 0 + 0.2430 0.3291 -0.0149 C 0 0 0 0 0 0 + -0.9915 0.9889 -0.0134 C 0 0 0 0 0 0 + 1.3422 -1.8037 -0.0055 C 0 0 0 0 0 0 + 2.5897 -1.1789 -0.0056 C 0 0 0 0 0 0 + 2.6819 0.2058 -0.0150 C 0 0 0 0 0 0 + 1.5122 0.9619 -0.0206 C 0 0 0 0 0 0 + -1.0878 2.3692 -0.0458 N 0 0 0 0 0 0 + -3.3077 -1.6673 -0.0632 N 0 0 0 0 0 0 + 4.0236 -2.1316 0.0023 Cl 0 0 0 0 0 0 + 1.2850 -2.8900 -0.0020 H 0 0 0 0 0 0 + 3.6489 0.7029 -0.0189 H 0 0 0 0 0 0 + 1.5902 2.0474 -0.0341 H 0 0 0 0 0 0 + -0.4275 2.9113 0.5022 H 0 0 0 0 0 0 + -2.0358 2.7344 -0.0454 H 0 0 0 0 0 0 + -3.3119 -2.6765 -0.0612 H 0 0 0 0 0 0 + -4.1745 -1.1505 -0.0800 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 15 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-24 + +> <Family> +G.2 + +> <PC_uM> +45.000000 + +> <TG_uM> +N/A + +> <RL_uM> +53.000000 + +> <set> +0 + +$$$$ +6-25 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.2333 0.3343 -0.0471 N 0 0 0 0 0 0 + -2.1936 -0.9977 -0.0432 C 0 0 0 0 0 0 + -1.0741 -1.7220 -0.0219 N 0 0 0 0 0 0 + 0.0938 -1.0675 -0.0131 C 0 0 0 0 0 0 + 0.1728 0.3294 -0.0150 C 0 0 0 0 0 0 + -1.0619 0.9888 -0.0132 C 0 0 0 0 0 0 + 1.2730 -1.8027 -0.0061 C 0 0 0 0 0 0 + 2.5207 -1.1767 -0.0063 C 0 0 0 0 0 0 + 2.6127 0.2080 -0.0155 C 0 0 0 0 0 0 + 1.4419 0.9625 -0.0210 C 0 0 0 0 0 0 + -1.1588 2.3690 -0.0454 N 0 0 0 0 0 0 + -3.3774 -1.6680 -0.0631 N 0 0 0 0 0 0 + 4.0959 -2.2227 0.0020 Br 0 0 0 0 0 0 + 1.2128 -2.8891 -0.0027 H 0 0 0 0 0 0 + 3.5778 0.7092 -0.0196 H 0 0 0 0 0 0 + 1.5189 2.0481 -0.0343 H 0 0 0 0 0 0 + -0.4985 2.9112 0.5026 H 0 0 0 0 0 0 + -2.1069 2.7339 -0.0446 H 0 0 0 0 0 0 + -3.3813 -2.6772 -0.0612 H 0 0 0 0 0 0 + -4.2443 -1.1515 -0.0797 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 15 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-25 + +> <Family> +G.2 + +> <PC_uM> +12.000000 + +> <TG_uM> +N/A + +> <RL_uM> +19.000000 + +> <set> +0 + +$$$$ +6-26 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.1830 0.3239 -0.0317 N 0 0 0 0 0 0 + -2.1232 -1.0022 -0.0353 C 0 0 0 0 0 0 + -0.9899 -1.6955 -0.0297 N 0 0 0 0 0 0 + 0.1626 -1.0181 -0.0190 C 0 0 0 0 0 0 + 0.2458 0.3822 -0.0051 C 0 0 0 0 0 0 + -1.0219 1.0034 -0.0054 C 0 0 0 0 0 0 + 1.3250 -1.7744 -0.0244 C 0 0 0 0 0 0 + 2.5902 -1.1905 -0.0162 C 0 0 0 0 0 0 + 2.7077 0.1921 0.0027 C 0 0 0 0 0 0 + 1.5508 0.9878 0.0110 C 0 0 0 0 0 0 + -1.1920 2.3702 -0.0625 N 0 0 0 0 0 0 + -3.2927 -1.6961 -0.0496 N 0 0 0 0 0 0 + 1.7380 2.7208 0.0623 Cl 0 0 0 0 0 0 + 4.3092 0.8497 0.0185 Cl 0 0 0 0 0 0 + 1.2535 -2.8618 -0.0369 H 0 0 0 0 0 0 + 3.4719 -1.8274 -0.0221 H 0 0 0 0 0 0 + -0.5009 2.9719 0.3737 H 0 0 0 0 0 0 + -2.1492 2.7054 -0.0440 H 0 0 0 0 0 0 + -3.2765 -2.7052 -0.0545 H 0 0 0 0 0 0 + -4.1701 -1.1973 -0.0563 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 14 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-26 + +> <Family> +G.2 + +> <PC_uM> +9.700000 + +> <TG_uM> +N/A + +> <RL_uM> +3.500000 + +> <set> +2 + +$$$$ +6-27 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.2547 0.3228 -0.0315 N 0 0 0 0 0 0 + -2.1929 -1.0030 -0.0352 C 0 0 0 0 0 0 + -1.0586 -1.6945 -0.0298 N 0 0 0 0 0 0 + 0.0929 -1.0152 -0.0192 C 0 0 0 0 0 0 + 0.1750 0.3851 -0.0055 C 0 0 0 0 0 0 + -1.0943 1.0040 -0.0056 C 0 0 0 0 0 0 + 1.2556 -1.7704 -0.0246 C 0 0 0 0 0 0 + 2.5205 -1.1864 -0.0164 C 0 0 0 0 0 0 + 2.6378 0.1969 0.0023 C 0 0 0 0 0 0 + 1.4804 0.9924 0.0106 C 0 0 0 0 0 0 + -1.2676 2.3703 -0.0623 N 0 0 0 0 0 0 + -3.3614 -1.6986 -0.0493 N 0 0 0 0 0 0 + 1.6579 2.7259 0.0618 Cl 0 0 0 0 0 0 + 4.4034 0.9071 0.0191 Br 0 0 0 0 0 0 + 1.1847 -2.8579 -0.0368 H 0 0 0 0 0 0 + 3.3998 -1.8271 -0.0223 H 0 0 0 0 0 0 + -0.5770 2.9732 0.3730 H 0 0 0 0 0 0 + -2.2254 2.7036 -0.0430 H 0 0 0 0 0 0 + -3.3439 -2.7076 -0.0542 H 0 0 0 0 0 0 + -4.2395 -1.2010 -0.0558 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 14 1 0 0 0 + 10 13 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 +M END +> <Name> +6-27 + +> <Family> +G.2 + +> <PC_uM> +0.140000 + +> <TG_uM> +N/A + +> <RL_uM> +0.800000 + +> <set> +0 + +$$$$ +6-28 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 26 27 0 0 0 0 0 0 0 0999 V2000 + -2.5047 0.3409 0.0078 N 0 0 0 0 0 0 + -2.4472 -0.9897 -0.0314 C 0 0 0 0 0 0 + -1.3180 -1.6984 -0.0402 N 0 0 0 0 0 0 + -0.1592 -1.0272 -0.0179 C 0 0 0 0 0 0 + -0.0974 0.3657 0.0240 C 0 0 0 0 0 0 + -1.3410 1.0084 0.0552 C 0 0 0 0 0 0 + 1.0338 -1.7413 -0.0418 C 0 0 0 0 0 0 + 2.2948 -1.1168 -0.0307 C 0 0 0 0 0 0 + 2.3616 0.2833 0.0031 C 0 0 0 0 0 0 + 1.1652 1.0128 0.0291 C 0 0 0 0 0 0 + -1.4566 2.3879 0.0697 N 0 0 0 0 0 0 + -3.6221 -1.6751 -0.0656 N 0 0 0 0 0 0 + 3.6773 1.0126 0.0098 C 0 0 0 0 0 0 + 3.5379 -1.9646 -0.0600 C 0 0 0 0 0 0 + 0.9786 -2.8298 -0.0726 H 0 0 0 0 0 0 + 1.2075 2.1013 0.0486 H 0 0 0 0 0 0 + -0.8021 2.9195 0.6345 H 0 0 0 0 0 0 + -2.4098 2.7387 0.0876 H 0 0 0 0 0 0 + -3.6124 -2.6838 -0.0961 H 0 0 0 0 0 0 + -4.4959 -1.1701 -0.0608 H 0 0 0 0 0 0 + 4.2449 0.7806 -0.8969 H 0 0 0 0 0 0 + 4.2634 0.7314 0.8904 H 0 0 0 0 0 0 + 3.5355 2.0981 0.0415 H 0 0 0 0 0 0 + 4.1275 -1.7434 -0.9553 H 0 0 0 0 0 0 + 3.2963 -3.0326 -0.0797 H 0 0 0 0 0 0 + 4.1444 -1.7808 0.8324 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 +M END +> <Name> +6-28 + +> <Family> +G.2 + +> <PC_uM> +5.300000 + +> <TG_uM> +7.700000 + +> <RL_uM> +7.900000 + +> <set> +0 + +$$$$ +17-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -2.1289 -2.9817 -0.0035 N 0 0 0 0 0 0 + -1.9206 -4.2931 -0.0098 C 0 0 0 0 0 0 + -0.7175 -4.8583 -0.0059 N 0 0 0 0 0 0 + 0.3545 -4.0582 0.0048 C 0 0 0 0 0 0 + 0.2786 -2.6568 0.0123 C 0 0 0 0 0 0 + -1.0505 -2.1763 0.0073 C 0 0 0 0 0 0 + 1.5975 -4.6777 0.0084 C 0 0 0 0 0 0 + 2.7879 -3.9544 0.0193 C 0 0 0 0 0 0 + 2.7418 -2.5698 0.0269 C 0 0 0 0 0 0 + 1.5059 -1.9116 0.0236 C 0 0 0 0 0 0 + -1.3634 -0.8210 0.0132 N 0 0 0 0 0 0 + -3.0059 -5.1130 -0.0208 N 0 0 0 0 0 0 + 1.5532 -0.4768 0.0322 C 0 0 0 0 0 0 + 1.6291 0.7227 0.0398 C 0 0 0 0 0 0 + 1.7228 2.1500 0.0491 C 0 0 0 0 0 0 + 0.5629 2.9288 0.0431 C 0 0 0 0 0 0 + 0.6563 4.3223 0.0526 C 0 0 0 0 0 0 + 1.9075 4.9383 0.0680 C 0 0 0 0 0 0 + 3.0667 4.1627 0.0739 C 0 0 0 0 0 0 + 2.9752 2.7690 0.0644 C 0 0 0 0 0 0 + 1.6492 -5.7663 0.0026 H 0 0 0 0 0 0 + 3.7441 -4.4737 0.0219 H 0 0 0 0 0 0 + 3.6736 -2.0057 0.0354 H 0 0 0 0 0 0 + -1.0462 -0.3303 0.8473 H 0 0 0 0 0 0 + -1.0368 -0.3210 -0.8116 H 0 0 0 0 0 0 + -2.8774 -6.1140 -0.0260 H 0 0 0 0 0 0 + -3.9333 -4.7148 -0.0242 H 0 0 0 0 0 0 + -0.4196 2.4600 0.0312 H 0 0 0 0 0 0 + -0.2485 4.9277 0.0480 H 0 0 0 0 0 0 + 1.9794 6.0247 0.0756 H 0 0 0 0 0 0 + 4.0434 4.6433 0.0859 H 0 0 0 0 0 0 + 3.8870 2.1740 0.0692 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 7 2 0 0 0 + 5 6 1 0 0 0 + 5 10 2 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 21 1 0 0 0 + 8 9 2 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 9 23 1 0 0 0 + 10 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 3 0 0 0 + 14 15 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 18 30 1 0 0 0 + 19 20 2 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 +M END +> <Name> +17-16 + +> <Family> +G.2 + +> <PC_uM> +>30 + +> <TG_uM> +>30 + +> <RL_uM> +>30 + +> <set> +1 + +$$$$ +17-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -3.2128 -0.4778 -0.9508 N 0 0 0 0 0 0 + -3.2396 -1.7810 -0.6983 C 0 0 0 0 0 0 + -2.3877 -2.4031 0.1102 N 0 0 0 0 0 0 + -1.4405 -1.6729 0.7096 C 0 0 0 0 0 0 + -1.2961 -0.2878 0.5322 C 0 0 0 0 0 0 + -2.2573 0.2563 -0.3508 C 0 0 0 0 0 0 + -0.5676 -2.3519 1.5491 C 0 0 0 0 0 0 + 0.4591 -1.7052 2.2323 C 0 0 0 0 0 0 + 0.6261 -0.3390 2.0744 C 0 0 0 0 0 0 + -0.2310 0.3831 1.2303 C 0 0 0 0 0 0 + -2.3157 1.6117 -0.6612 N 0 0 0 0 0 0 + -4.2011 -2.5298 -1.3027 N 0 0 0 0 0 0 + 0.0219 1.8295 1.1253 C 0 0 0 0 0 0 + 1.0642 2.4099 0.5059 C 0 0 0 0 0 0 + 2.1476 1.7312 -0.2154 C 0 0 0 0 0 0 + 1.8947 0.8888 -1.3049 C 0 0 0 0 0 0 + 2.9497 0.2725 -1.9824 C 0 0 0 0 0 0 + 4.2652 0.5014 -1.5827 C 0 0 0 0 0 0 + 4.5276 1.3500 -0.5087 C 0 0 0 0 0 0 + 3.4732 1.9664 0.1695 C 0 0 0 0 0 0 + -0.6860 -3.4268 1.6824 H 0 0 0 0 0 0 + 1.1238 -2.2691 2.8833 H 0 0 0 0 0 0 + 1.4306 0.1624 2.6112 H 0 0 0 0 0 0 + -2.5605 2.2019 0.1315 H 0 0 0 0 0 0 + -1.4639 1.9708 -1.0885 H 0 0 0 0 0 0 + -4.2460 -3.5229 -1.1285 H 0 0 0 0 0 0 + -4.8646 -2.0870 -1.9210 H 0 0 0 0 0 0 + -0.7080 2.4598 1.6313 H 0 0 0 0 0 0 + 1.1510 3.4957 0.5424 H 0 0 0 0 0 0 + 0.8761 0.7086 -1.6421 H 0 0 0 0 0 0 + 2.7435 -0.3837 -2.8260 H 0 0 0 0 0 0 + 5.0868 0.0216 -2.1116 H 0 0 0 0 0 0 + 5.5546 1.5338 -0.1981 H 0 0 0 0 0 0 + 3.6960 2.6273 1.0061 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 23 1 0 0 0 + 10 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 28 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 19 1 0 0 0 + 18 32 1 0 0 0 + 19 20 2 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +17-17 + +> <Family> +G.2 + +> <PC_uM> +10.000000 + +> <TG_uM> +1.200000 + +> <RL_uM> +1.500000 + +> <set> +1 + +$$$$ +17-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -2.0906 -0.8597 -4.0142 N 0 0 0 0 0 0 + -1.8493 -2.1630 -4.0119 C 0 0 0 0 0 0 + -0.7663 -2.7159 -3.4815 N 0 0 0 0 0 0 + 0.1325 -1.9125 -2.9037 C 0 0 0 0 0 0 + 0.0042 -0.5137 -2.8101 C 0 0 0 0 0 0 + -1.1825 -0.0503 -3.4358 C 0 0 0 0 0 0 + 1.2521 -2.5394 -2.3836 C 0 0 0 0 0 0 + 2.2762 -1.8291 -1.7707 C 0 0 0 0 0 0 + 2.1791 -0.4514 -1.6528 C 0 0 0 0 0 0 + 1.0531 0.2366 -2.1343 C 0 0 0 0 0 0 + -1.5352 1.2897 -3.5079 N 0 0 0 0 0 0 + -2.7641 -2.9857 -4.5919 N 0 0 0 0 0 0 + 0.9709 1.7498 -1.9754 C 0 0 0 0 0 0 + 1.9814 2.4907 -1.0726 C 0 0 0 0 0 0 + 1.8520 2.2313 0.4145 C 0 0 0 0 0 0 + 0.6349 2.4236 1.0841 C 0 0 0 0 0 0 + 0.5357 2.2008 2.4595 C 0 0 0 0 0 0 + 1.6536 1.7943 3.1844 C 0 0 0 0 0 0 + 2.8733 1.6175 2.5360 C 0 0 0 0 0 0 + 2.9737 1.8408 1.1612 C 0 0 0 0 0 0 + 1.3445 -3.6219 -2.4641 H 0 0 0 0 0 0 + 3.1493 -2.3524 -1.3856 H 0 0 0 0 0 0 + 3.0071 0.0658 -1.1758 H 0 0 0 0 0 0 + -1.7987 1.7076 -2.6193 H 0 0 0 0 0 0 + -0.8692 1.8811 -3.9983 H 0 0 0 0 0 0 + -2.6043 -3.9821 -4.6053 H 0 0 0 0 0 0 + -3.5981 -2.5943 -5.0043 H 0 0 0 0 0 0 + -0.0268 1.9997 -1.6062 H 0 0 0 0 0 0 + 1.0786 2.1770 -2.9804 H 0 0 0 0 0 0 + 1.8403 3.5707 -1.2168 H 0 0 0 0 0 0 + 3.0040 2.2845 -1.4117 H 0 0 0 0 0 0 + -0.2500 2.7572 0.5444 H 0 0 0 0 0 0 + -0.4163 2.3497 2.9662 H 0 0 0 0 0 0 + 1.5754 1.6216 4.2563 H 0 0 0 0 0 0 + 3.7505 1.3076 3.1014 H 0 0 0 0 0 0 + 3.9396 1.7038 0.6758 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 23 1 0 0 0 + 10 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 19 1 0 0 0 + 18 34 1 0 0 0 + 19 20 2 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 +M END +> <Name> +17-18 + +> <Family> +G.2 + +> <PC_uM> +3.200000 + +> <TG_uM> +0.370000 + +> <RL_uM> +0.510000 + +> <set> +2 + +$$$$ +17-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -3.8179 -1.2465 1.9917 N 0 0 0 0 0 0 + -3.9124 -2.5362 1.6976 C 0 0 0 0 0 0 + -3.1047 -3.1661 0.8544 N 0 0 0 0 0 0 + -2.1337 -2.4605 0.2664 C 0 0 0 0 0 0 + -1.9051 -1.0902 0.4906 C 0 0 0 0 0 0 + -2.8408 -0.5351 1.3984 C 0 0 0 0 0 0 + -1.3290 -3.1599 -0.6182 C 0 0 0 0 0 0 + -0.2916 -2.5500 -1.3126 C 0 0 0 0 0 0 + -0.0369 -1.2027 -1.1124 C 0 0 0 0 0 0 + -0.8064 -0.4471 -0.2068 C 0 0 0 0 0 0 + -2.8419 0.7980 1.7756 N 0 0 0 0 0 0 + -4.8995 -3.2586 2.2924 N 0 0 0 0 0 0 + -0.4992 1.0295 -0.0056 C 0 0 0 0 0 0 + 0.7119 1.4953 -0.6645 N 0 0 0 0 0 0 + 2.0090 1.4213 -0.1801 C 0 0 0 0 0 0 + 2.3306 0.8065 1.0386 C 0 0 0 0 0 0 + 3.6486 0.7447 1.5086 C 0 0 0 0 0 0 + 4.6705 1.3059 0.7495 C 0 0 0 0 0 0 + 4.3801 1.9213 -0.4719 C 0 0 0 0 0 0 + 3.0636 1.9805 -0.9404 C 0 0 0 0 0 0 + 2.6859 2.5621 -2.1299 O 0 0 0 0 0 0 + 3.7191 3.1232 -2.9369 C 0 0 0 0 0 0 + 3.7988 0.1131 2.7132 O 0 0 0 0 0 0 + 5.1238 0.0330 3.2361 C 0 0 0 0 0 0 + -1.5157 -4.2202 -0.7864 H 0 0 0 0 0 0 + 0.3150 -3.1265 -2.0081 H 0 0 0 0 0 0 + 0.7774 -0.7481 -1.6746 H 0 0 0 0 0 0 + -2.0680 1.0869 2.3676 H 0 0 0 0 0 0 + -3.0179 1.4687 1.0329 H 0 0 0 0 0 0 + -4.9966 -4.2412 2.0838 H 0 0 0 0 0 0 + -5.5332 -2.8052 2.9337 H 0 0 0 0 0 0 + -0.4340 1.2707 1.0581 H 0 0 0 0 0 0 + -1.3327 1.5990 -0.4320 H 0 0 0 0 0 0 + 0.5917 1.9517 -1.5693 H 0 0 0 0 0 0 + 1.5528 0.3525 1.6483 H 0 0 0 0 0 0 + 5.7083 1.2843 1.0722 H 0 0 0 0 0 0 + 5.2100 2.3448 -1.0312 H 0 0 0 0 0 0 + 3.2521 3.5271 -3.8402 H 0 0 0 0 0 0 + 4.4366 2.3569 -3.2474 H 0 0 0 0 0 0 + 4.2157 3.9505 -2.4199 H 0 0 0 0 0 0 + 5.0713 -0.4918 4.1950 H 0 0 0 0 0 0 + 5.5341 1.0308 3.4230 H 0 0 0 0 0 0 + 5.7738 -0.5472 2.5728 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 27 1 0 0 0 + 10 13 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 19 20 2 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +17-6 + +> <Family> +G.2 + +> <PC_uM> +>5 + +> <TG_uM> +>5 + +> <RL_uM> +>5 + +> <set> +2 + +$$$$ +17-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.3699 -0.9634 1.7196 N 0 0 0 0 0 0 + -4.7358 -1.9511 0.9156 C 0 0 0 0 0 0 + -3.8985 -2.6168 0.1320 N 0 0 0 0 0 0 + -2.6076 -2.2726 0.1519 C 0 0 0 0 0 0 + -2.0730 -1.2398 0.9474 C 0 0 0 0 0 0 + -3.0692 -0.6131 1.7390 C 0 0 0 0 0 0 + -1.7811 -3.0130 -0.6799 C 0 0 0 0 0 0 + -0.4148 -2.7810 -0.7659 C 0 0 0 0 0 0 + 0.1448 -1.7719 -0.0042 C 0 0 0 0 0 0 + -0.6513 -0.9793 0.8513 C 0 0 0 0 0 0 + -2.8097 0.4078 2.6368 N 0 0 0 0 0 0 + -6.0476 -2.3110 0.8949 N 0 0 0 0 0 0 + 0.0970 0.1112 1.6026 C 0 0 0 0 0 0 + 0.5976 1.1488 0.6841 N 0 0 0 0 0 0 + 1.9672 1.3519 0.5187 C 0 0 0 0 0 0 + 2.7981 1.4000 1.6577 C 0 0 0 0 0 0 + 4.1792 1.6146 1.5751 C 0 0 0 0 0 0 + 4.7631 1.7839 0.3275 C 0 0 0 0 0 0 + 3.9724 1.7416 -0.8243 C 0 0 0 0 0 0 + 2.5880 1.5285 -0.7442 C 0 0 0 0 0 0 + 1.7783 1.4376 -1.8510 O 0 0 0 0 0 0 + 2.3794 1.5835 -3.1345 C 0 0 0 0 0 0 + 4.8306 1.6404 2.7779 O 0 0 0 0 0 0 + 6.2351 1.8918 2.7411 C 0 0 0 0 0 0 + -0.3663 1.8765 -0.1361 C 0 0 0 0 0 0 + -2.2110 -3.8077 -1.2888 H 0 0 0 0 0 0 + 0.2047 -3.3823 -1.4272 H 0 0 0 0 0 0 + 1.2162 -1.5862 -0.0821 H 0 0 0 0 0 0 + -2.2540 0.1421 3.4460 H 0 0 0 0 0 0 + -2.4812 1.2792 2.2315 H 0 0 0 0 0 0 + -6.3498 -3.0662 0.2979 H 0 0 0 0 0 0 + -6.7086 -1.8284 1.4857 H 0 0 0 0 0 0 + 0.9139 -0.3889 2.1406 H 0 0 0 0 0 0 + -0.4814 0.5934 2.3850 H 0 0 0 0 0 0 + 2.3591 1.2995 2.6499 H 0 0 0 0 0 0 + 5.8299 1.9505 0.2060 H 0 0 0 0 0 0 + 4.4792 1.8732 -1.7769 H 0 0 0 0 0 0 + 1.5873 1.4937 -3.8841 H 0 0 0 0 0 0 + 3.1055 0.7860 -3.3211 H 0 0 0 0 0 0 + 2.8326 2.5734 -3.2475 H 0 0 0 0 0 0 + 6.5999 1.8930 3.7725 H 0 0 0 0 0 0 + 6.4473 2.8755 2.3096 H 0 0 0 0 0 0 + 6.7620 1.0984 2.2013 H 0 0 0 0 0 0 + -0.6017 1.3269 -1.0533 H 0 0 0 0 0 0 + 0.0002 2.8758 -0.3976 H 0 0 0 0 0 0 + -1.3020 2.0230 0.4124 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 28 1 0 0 0 + 10 13 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 19 20 2 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +17-8 + +> <Family> +G.2 + +> <PC_uM> +>40 + +> <TG_uM> +>40 + +> <RL_uM> +84.000000 + +> <set> +0 + +$$$$ +17-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -3.8368 -0.2560 -0.1084 N 0 0 0 0 0 0 + -3.8032 -1.4062 -0.7667 C 0 0 0 0 0 0 + -2.7946 -2.2664 -0.7086 N 0 0 0 0 0 0 + -1.7393 -1.9491 0.0476 C 0 0 0 0 0 0 + -1.6224 -0.7529 0.7798 C 0 0 0 0 0 0 + -2.7735 0.0651 0.6531 C 0 0 0 0 0 0 + -0.7201 -2.8888 0.0860 C 0 0 0 0 0 0 + 0.4379 -2.6968 0.8307 C 0 0 0 0 0 0 + 0.5948 -1.5240 1.5477 C 0 0 0 0 0 0 + -0.4054 -0.5324 1.5322 C 0 0 0 0 0 0 + -2.9423 1.2600 1.3364 N 0 0 0 0 0 0 + -4.8713 -1.7315 -1.5440 N 0 0 0 0 0 0 + -0.0774 0.7474 2.2818 C 0 0 0 0 0 0 + 0.4738 1.8715 1.3875 C 0 0 0 0 0 0 + 1.8520 1.5842 0.8232 C 0 0 0 0 0 0 + 2.9747 1.7667 1.6516 C 0 0 0 0 0 0 + 4.2646 1.4823 1.1984 C 0 0 0 0 0 0 + 4.4374 1.0157 -0.1017 C 0 0 0 0 0 0 + 3.3297 0.8296 -0.9392 C 0 0 0 0 0 0 + 2.0363 1.1006 -0.4842 C 0 0 0 0 0 0 + 0.9068 0.9468 -1.2441 O 0 0 0 0 0 0 + 1.0107 0.0901 -2.3794 C 0 0 0 0 0 0 + 5.2570 1.7026 2.1128 O 0 0 0 0 0 0 + 6.5854 1.3746 1.7083 C 0 0 0 0 0 0 + -0.8255 -3.8123 -0.4826 H 0 0 0 0 0 0 + 1.2174 -3.4557 0.8386 H 0 0 0 0 0 0 + 1.5179 -1.3725 2.1074 H 0 0 0 0 0 0 + -3.0062 1.1611 2.3468 H 0 0 0 0 0 0 + -2.2935 1.9994 1.0892 H 0 0 0 0 0 0 + -4.8730 -2.6025 -2.0536 H 0 0 0 0 0 0 + -5.6579 -1.1016 -1.6019 H 0 0 0 0 0 0 + 0.6499 0.5243 3.0749 H 0 0 0 0 0 0 + -0.9556 1.0956 2.8309 H 0 0 0 0 0 0 + 0.5375 2.7923 1.9824 H 0 0 0 0 0 0 + -0.2220 2.1054 0.5749 H 0 0 0 0 0 0 + 2.8395 2.1298 2.6703 H 0 0 0 0 0 0 + 5.4203 0.7867 -0.5054 H 0 0 0 0 0 0 + 3.5168 0.4756 -1.9499 H 0 0 0 0 0 0 + -0.0012 -0.0832 -2.7584 H 0 0 0 0 0 0 + 1.4371 -0.8822 -2.1105 H 0 0 0 0 0 0 + 1.5873 0.5705 -3.1761 H 0 0 0 0 0 0 + 7.2508 1.5831 2.5515 H 0 0 0 0 0 0 + 6.9052 1.9987 0.8675 H 0 0 0 0 0 0 + 6.6724 0.3094 1.4697 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 27 1 0 0 0 + 10 13 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 37 1 0 0 0 + 19 20 2 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +17-10 + +> <Family> +G.2 + +> <PC_uM> +19.000000 + +> <TG_uM> +5.900000 + +> <RL_uM> +4.100000 + +> <set> +0 + +$$$$ +17-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -3.1269 -3.3520 -0.6247 N 0 0 0 0 0 0 + -2.8973 -4.6536 -0.7530 C 0 0 0 0 0 0 + -1.6854 -5.1942 -0.8309 N 0 0 0 0 0 0 + -0.6268 -4.3783 -0.7765 C 0 0 0 0 0 0 + -0.7256 -2.9848 -0.6415 C 0 0 0 0 0 0 + -2.0620 -2.5307 -0.5698 C 0 0 0 0 0 0 + 0.6260 -4.9721 -0.8607 C 0 0 0 0 0 0 + 1.8041 -4.2302 -0.8157 C 0 0 0 0 0 0 + 1.7352 -2.8530 -0.6823 C 0 0 0 0 0 0 + 0.4890 -2.2207 -0.5946 C 0 0 0 0 0 0 + -2.3964 -1.1871 -0.4373 N 0 0 0 0 0 0 + -3.9688 -5.4897 -0.8085 N 0 0 0 0 0 0 + 0.5138 -0.7921 -0.4568 C 0 0 0 0 0 0 + 0.5787 0.4026 -0.3412 C 0 0 0 0 0 0 + 0.6659 1.8281 -0.2029 C 0 0 0 0 0 0 + -0.5156 2.5792 -0.2558 C 0 0 0 0 0 0 + -0.4839 3.9692 -0.1274 C 0 0 0 0 0 0 + 0.7419 4.6057 0.0554 C 0 0 0 0 0 0 + 1.9283 3.8602 0.1098 C 0 0 0 0 0 0 + 1.9033 2.4683 -0.0182 C 0 0 0 0 0 0 + 3.0124 1.6619 0.0226 O 0 0 0 0 0 0 + 4.2752 2.2952 0.2162 C 0 0 0 0 0 0 + -1.7048 4.5812 -0.1973 O 0 0 0 0 0 0 + -1.7193 6.0027 -0.0722 C 0 0 0 0 0 0 + 0.6955 -6.0545 -0.9656 H 0 0 0 0 0 0 + 2.7685 -4.7294 -0.8845 H 0 0 0 0 0 0 + 2.6574 -2.2740 -0.6467 H 0 0 0 0 0 0 + -2.0648 -0.7647 0.4278 H 0 0 0 0 0 0 + -2.1026 -0.6120 -1.2245 H 0 0 0 0 0 0 + -3.8240 -6.4838 -0.9050 H 0 0 0 0 0 0 + -4.9024 -5.1103 -0.7516 H 0 0 0 0 0 0 + -1.4721 2.0787 -0.3987 H 0 0 0 0 0 0 + 0.8191 5.6851 0.1604 H 0 0 0 0 0 0 + 2.8563 4.4076 0.2539 H 0 0 0 0 0 0 + 5.0407 1.5133 0.2267 H 0 0 0 0 0 0 + 4.3129 2.8115 1.1809 H 0 0 0 0 0 0 + 4.5049 2.9755 -0.6103 H 0 0 0 0 0 0 + -2.7598 6.3325 -0.1494 H 0 0 0 0 0 0 + -1.1579 6.4745 -0.8853 H 0 0 0 0 0 0 + -1.3413 6.3151 0.9067 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 7 2 0 0 0 + 5 6 1 0 0 0 + 5 10 2 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 9 27 1 0 0 0 + 10 13 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 3 0 0 0 + 14 15 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 19 20 2 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 24 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +17-19 + +> <Family> +G.2 + +> <PC_uM> +>18 + +> <TG_uM> +>18 + +> <RL_uM> +>18 + +> <set> +2 + +$$$$ +17-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -3.9084 1.0568 1.4810 N 0 0 0 0 0 0 + -4.9042 0.1832 1.3978 C 0 0 0 0 0 0 + -4.7569 -1.1305 1.5357 N 0 0 0 0 0 0 + -3.5290 -1.6053 1.7664 C 0 0 0 0 0 0 + -2.3821 -0.7983 1.8709 C 0 0 0 0 0 0 + -2.6703 0.5768 1.7042 C 0 0 0 0 0 0 + -3.4156 -2.9811 1.9044 C 0 0 0 0 0 0 + -2.1948 -3.6052 2.1368 C 0 0 0 0 0 0 + -1.0467 -2.8369 2.2398 C 0 0 0 0 0 0 + -1.1091 -1.4365 2.1132 C 0 0 0 0 0 0 + -1.7039 1.5670 1.8363 N 0 0 0 0 0 0 + -6.1557 0.6586 1.1580 N 0 0 0 0 0 0 + 0.1979 -0.6798 2.2391 C 0 0 0 0 0 0 + 0.5678 -0.0730 0.9678 N 0 0 0 0 0 0 + 1.7407 0.6371 0.7659 C 0 0 0 0 0 0 + 2.6500 0.9261 1.7946 C 0 0 0 0 0 0 + 3.8208 1.6507 1.5473 C 0 0 0 0 0 0 + 4.0678 2.1173 0.2486 C 0 0 0 0 0 0 + 3.1469 1.9019 -0.7857 C 0 0 0 0 0 0 + 1.9974 1.1528 -0.5163 C 0 0 0 0 0 0 + 4.7730 1.9571 2.4867 O 0 0 0 0 0 0 + 4.6168 1.3855 3.7832 C 0 0 0 0 0 0 + 3.4672 2.4472 -2.0025 O 0 0 0 0 0 0 + 2.4813 2.3629 -3.0296 C 0 0 0 0 0 0 + 5.2054 2.8556 0.0033 O 0 0 0 0 0 0 + 6.2578 1.9877 -0.4348 C 0 0 0 0 0 0 + -4.3087 -3.5999 1.8280 H 0 0 0 0 0 0 + -2.1448 -4.6882 2.2346 H 0 0 0 0 0 0 + -0.0962 -3.3392 2.4193 H 0 0 0 0 0 0 + -1.4295 1.7513 2.7984 H 0 0 0 0 0 0 + -0.8684 1.3981 1.2701 H 0 0 0 0 0 0 + -6.9301 0.0154 1.0851 H 0 0 0 0 0 0 + -6.3008 1.6504 1.0380 H 0 0 0 0 0 0 + 0.9937 -1.3675 2.5523 H 0 0 0 0 0 0 + 0.1071 0.0666 3.0364 H 0 0 0 0 0 0 + 0.0805 -0.4250 0.1441 H 0 0 0 0 0 0 + 2.4386 0.5697 2.7978 H 0 0 0 0 0 0 + 1.2710 0.9520 -1.3002 H 0 0 0 0 0 0 + 5.4950 1.6633 4.3739 H 0 0 0 0 0 0 + 4.5822 0.2917 3.7337 H 0 0 0 0 0 0 + 3.7317 1.7908 4.2851 H 0 0 0 0 0 0 + 2.8693 2.8965 -3.9025 H 0 0 0 0 0 0 + 1.5501 2.8523 -2.7251 H 0 0 0 0 0 0 + 2.3079 1.3222 -3.3219 H 0 0 0 0 0 0 + 7.1610 2.5927 -0.5537 H 0 0 0 0 0 0 + 6.0178 1.5393 -1.4036 H 0 0 0 0 0 0 + 6.4660 1.2055 0.3041 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 29 1 0 0 0 + 10 13 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 1 0 0 0 + 14 36 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 19 1 0 0 0 + 18 25 1 0 0 0 + 19 20 2 0 0 0 + 19 23 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +17-7 + +> <Family> +G.2 + +> <PC_uM> +>20 + +> <TG_uM> +>20 + +> <RL_uM> +>20 + +> <set> +0 + +$$$$ +17-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.7309 -0.3546 3.0635 N 0 0 0 0 0 0 + -5.2078 -1.4454 2.4818 C 0 0 0 0 0 0 + -4.4668 -2.2967 1.7858 N 0 0 0 0 0 0 + -3.1627 -2.0376 1.6550 C 0 0 0 0 0 0 + -2.5171 -0.9116 2.2033 C 0 0 0 0 0 0 + -3.4161 -0.0921 2.9334 C 0 0 0 0 0 0 + -2.4409 -2.9711 0.9267 C 0 0 0 0 0 0 + -1.0750 -2.8469 0.7091 C 0 0 0 0 0 0 + -0.4084 -1.7498 1.2233 C 0 0 0 0 0 0 + -1.0958 -0.7610 1.9601 C 0 0 0 0 0 0 + -3.0378 1.0556 3.6076 N 0 0 0 0 0 0 + -6.5354 -1.7118 2.6075 N 0 0 0 0 0 0 + -0.2389 0.4005 2.4429 C 0 0 0 0 0 0 + 0.2819 1.1937 1.3097 N 0 0 0 0 0 0 + 1.6321 1.2164 0.9767 C 0 0 0 0 0 0 + 2.6355 1.1151 1.9594 C 0 0 0 0 0 0 + 3.9985 1.1234 1.6358 C 0 0 0 0 0 0 + 4.3734 1.2363 0.2911 C 0 0 0 0 0 0 + 3.4106 1.3839 -0.7148 C 0 0 0 0 0 0 + 2.0562 1.3633 -0.3596 C 0 0 0 0 0 0 + 5.0251 1.0400 2.5422 O 0 0 0 0 0 0 + 4.6757 0.8598 3.9129 C 0 0 0 0 0 0 + 3.8891 1.5307 -1.9920 O 0 0 0 0 0 0 + 2.9347 1.7566 -3.0271 C 0 0 0 0 0 0 + 5.7108 1.2801 -0.0392 O 0 0 0 0 0 0 + 6.1890 -0.0443 -0.3002 C 0 0 0 0 0 0 + -0.7033 1.8397 0.4396 C 0 0 0 0 0 0 + -2.9557 -3.8372 0.5115 H 0 0 0 0 0 0 + -0.5385 -3.6011 0.1374 H 0 0 0 0 0 0 + 0.6625 -1.6542 1.0434 H 0 0 0 0 0 0 + -2.4178 0.9093 4.4004 H 0 0 0 0 0 0 + -2.7223 1.8252 3.0249 H 0 0 0 0 0 0 + -6.9243 -2.5354 2.1727 H 0 0 0 0 0 0 + -7.1245 -1.0816 3.1316 H 0 0 0 0 0 0 + 0.5578 -0.0412 3.0529 H 0 0 0 0 0 0 + -0.7486 1.0797 3.1194 H 0 0 0 0 0 0 + 2.3378 1.0684 3.0024 H 0 0 0 0 0 0 + 1.3015 1.4403 -1.1364 H 0 0 0 0 0 0 + 5.6052 0.7695 4.4833 H 0 0 0 0 0 0 + 4.1052 -0.0636 4.0571 H 0 0 0 0 0 0 + 4.1322 1.7296 4.2961 H 0 0 0 0 0 0 + 3.4856 1.8935 -3.9625 H 0 0 0 0 0 0 + 2.3595 2.6696 -2.8420 H 0 0 0 0 0 0 + 2.2784 0.8893 -3.1512 H 0 0 0 0 0 0 + 7.2505 0.0291 -0.5547 H 0 0 0 0 0 0 + 5.6664 -0.4947 -1.1510 H 0 0 0 0 0 0 + 6.0959 -0.6824 0.5851 H 0 0 0 0 0 0 + -0.3475 2.8185 0.0983 H 0 0 0 0 0 0 + -1.6425 2.0184 0.9726 H 0 0 0 0 0 0 + -0.9255 1.2133 -0.4307 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 30 1 0 0 0 + 10 13 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 19 1 0 0 0 + 18 25 1 0 0 0 + 19 20 2 0 0 0 + 19 23 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 +M END +> <Name> +17-9 + +> <Family> +G.2 + +> <PC_uM> +>20 + +> <TG_uM> +>20 + +> <RL_uM> +53.000000 + +> <set> +1 + +$$$$ +17-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -4.3627 0.1763 1.1487 N 0 0 0 0 0 0 + -4.4649 -0.9900 0.5262 C 0 0 0 0 0 0 + -3.5000 -1.9002 0.4906 N 0 0 0 0 0 0 + -2.3483 -1.6220 1.1094 C 0 0 0 0 0 0 + -2.0890 -0.4192 1.7932 C 0 0 0 0 0 0 + -3.2034 0.4570 1.7739 C 0 0 0 0 0 0 + -1.3777 -2.6104 1.0508 C 0 0 0 0 0 0 + -0.1323 -2.4648 1.6514 C 0 0 0 0 0 0 + 0.1617 -1.2908 2.3216 C 0 0 0 0 0 0 + -0.7850 -0.2505 2.3998 C 0 0 0 0 0 0 + -3.2294 1.6761 2.4338 N 0 0 0 0 0 0 + -5.6314 -1.2768 -0.1114 N 0 0 0 0 0 0 + -0.3136 1.0186 3.0897 C 0 0 0 0 0 0 + 0.2136 2.0882 2.1187 C 0 0 0 0 0 0 + 1.5017 1.6990 1.4225 C 0 0 0 0 0 0 + 2.7186 1.7169 2.1243 C 0 0 0 0 0 0 + 3.9033 1.3185 1.5024 C 0 0 0 0 0 0 + 3.8550 0.8890 0.1647 C 0 0 0 0 0 0 + 2.6527 0.8904 -0.5632 C 0 0 0 0 0 0 + 1.4801 1.2924 0.0781 C 0 0 0 0 0 0 + 5.1383 1.3045 2.0980 O 0 0 0 0 0 0 + 5.2094 1.7136 3.4624 C 0 0 0 0 0 0 + 2.7349 0.4867 -1.8713 O 0 0 0 0 0 0 + 1.5118 0.3893 -2.5981 C 0 0 0 0 0 0 + 5.0234 0.5166 -0.4672 O 0 0 0 0 0 0 + 5.2297 -0.8923 -0.3122 C 0 0 0 0 0 0 + -1.5930 -3.5369 0.5195 H 0 0 0 0 0 0 + 0.6046 -3.2624 1.5860 H 0 0 0 0 0 0 + 1.1477 -1.1799 2.7737 H 0 0 0 0 0 0 + -3.1899 1.6053 3.4479 H 0 0 0 0 0 0 + -2.5721 2.3706 2.0962 H 0 0 0 0 0 0 + -5.7343 -2.1562 -0.5958 H 0 0 0 0 0 0 + -6.3823 -0.6027 -0.1072 H 0 0 0 0 0 0 + 0.4716 0.7635 3.8147 H 0 0 0 0 0 0 + -1.1121 1.4293 3.7116 H 0 0 0 0 0 0 + 0.3938 3.0172 2.6748 H 0 0 0 0 0 0 + -0.5435 2.3354 1.3661 H 0 0 0 0 0 0 + 2.7073 2.0449 3.1606 H 0 0 0 0 0 0 + 0.5259 1.2942 -0.4426 H 0 0 0 0 0 0 + 6.2520 1.6222 3.7812 H 0 0 0 0 0 0 + 4.6070 1.0608 4.1025 H 0 0 0 0 0 0 + 4.9166 2.7626 3.5740 H 0 0 0 0 0 0 + 1.7502 0.0264 -3.6023 H 0 0 0 0 0 0 + 1.0376 1.3707 -2.7018 H 0 0 0 0 0 0 + 0.8347 -0.3348 -2.1334 H 0 0 0 0 0 0 + 6.1414 -1.1554 -0.8563 H 0 0 0 0 0 0 + 4.4019 -1.4690 -0.7398 H 0 0 0 0 0 0 + 5.3736 -1.1572 0.7407 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 29 1 0 0 0 + 10 13 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 38 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 19 1 0 0 0 + 18 25 1 0 0 0 + 19 20 2 0 0 0 + 19 23 1 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 26 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +17-11 + +> <Family> +G.2 + +> <PC_uM> +14.000000 + +> <TG_uM> +0.930000 + +> <RL_uM> +3.700000 + +> <set> +2 + +$$$$ +18-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 51 0 0 0 0 0 0 0 0999 V2000 + -3.5396 1.2876 0.0558 N 0 0 0 0 0 0 + -3.7208 -0.0325 0.0499 C 0 0 0 0 0 0 + -2.7362 -0.9310 0.0557 N 0 0 0 0 0 0 + -1.4770 -0.4740 0.0575 C 0 0 0 0 0 0 + -1.1664 0.8841 0.0641 C 0 0 0 0 0 0 + -2.2750 1.7383 0.0828 C 0 0 0 0 0 0 + -2.1437 3.1161 0.0623 N 0 0 0 0 0 0 + -4.9993 -0.4978 0.0362 N 0 0 0 0 0 0 + -0.4278 -1.3795 0.0482 C 0 0 0 0 0 0 + 0.9136 -0.9656 0.0395 C 0 0 0 0 0 0 + 1.2574 0.3788 0.0375 C 0 0 0 0 0 0 + 0.1962 1.2938 0.0492 C 0 0 0 0 0 0 + 2.5425 0.8588 0.0240 N 0 0 0 0 0 0 + 3.8284 0.1461 0.0010 C 0 0 0 0 0 0 + 4.1599 -0.4940 1.3398 C 0 0 0 0 0 0 + 4.2906 -1.8627 1.6033 C 0 0 0 0 0 0 + 4.0599 -2.9497 0.6519 C 0 0 0 0 0 0 + 4.0388 -2.9438 -0.6842 C 0 0 0 0 0 0 + 4.2397 -1.8485 -1.6328 C 0 0 0 0 0 0 + 4.1179 -0.4822 -1.3532 C 0 0 0 0 0 0 + 4.3567 0.4103 2.4220 C 0 0 0 0 0 0 + 4.6834 -0.0177 3.7073 C 0 0 0 0 0 0 + 4.8184 -1.3714 3.9542 C 0 0 0 0 0 0 + 4.6185 -2.2795 2.9151 C 0 0 0 0 0 0 + 4.5257 -2.2536 -2.9580 C 0 0 0 0 0 0 + 4.6930 -1.3362 -3.9948 C 0 0 0 0 0 0 + 4.5663 0.0151 -3.7317 C 0 0 0 0 0 0 + 4.2808 0.4317 -2.4330 C 0 0 0 0 0 0 + -1.3997 3.5371 0.6093 H 0 0 0 0 0 0 + -3.0190 3.6314 0.0742 H 0 0 0 0 0 0 + -5.1699 -1.4925 0.0301 H 0 0 0 0 0 0 + -5.7691 0.1548 0.0303 H 0 0 0 0 0 0 + -0.6449 -2.4466 0.0451 H 0 0 0 0 0 0 + 1.6719 -1.7375 0.0319 H 0 0 0 0 0 0 + 0.4231 2.3592 0.0412 H 0 0 0 0 0 0 + 2.6513 1.8718 0.0277 H 0 0 0 0 0 0 + 4.5767 0.9584 -0.0071 H 0 0 0 0 0 0 + 3.8806 -3.9228 1.1157 H 0 0 0 0 0 0 + 3.8449 -3.9129 -1.1506 H 0 0 0 0 0 0 + 4.2499 1.4835 2.2528 H 0 0 0 0 0 0 + 4.8282 0.7063 4.5064 H 0 0 0 0 0 0 + 5.0712 -1.7272 4.9508 H 0 0 0 0 0 0 + 4.7235 -3.3408 3.1462 H 0 0 0 0 0 0 + 4.6230 -3.3128 -3.2017 H 0 0 0 0 0 0 + 4.9140 -1.6832 -5.0021 H 0 0 0 0 0 0 + 4.6858 0.7462 -4.5286 H 0 0 0 0 0 0 + 4.1796 1.5034 -2.2509 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 9 1 0 0 0 + 5 6 2 0 0 0 + 5 12 1 0 0 0 + 6 7 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 33 1 0 0 0 + 10 11 1 0 0 0 + 10 34 1 0 0 0 + 11 12 2 0 0 0 + 11 13 1 0 0 0 + 12 35 1 0 0 0 + 13 14 1 0 0 0 + 13 36 1 0 0 0 + 14 15 1 0 0 0 + 14 20 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 38 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 19 20 2 0 0 0 + 19 25 1 0 0 0 + 20 28 1 0 0 0 + 21 22 2 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 2 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 2 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 26 45 1 0 0 0 + 27 28 2 0 0 0 + 27 46 1 0 0 0 + 28 47 1 0 0 0 +M END +> <Name> +18-5 + +> <Family> +G.2 + +> <PC_uM> +13.000000 + +> <TG_uM> +5.800000 + +> <RL_uM> +1.500000 + +> <set> +1 + +$$$$ +18-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 53 0 0 0 0 0 0 0 0999 V2000 + -3.4878 1.4466 -0.2324 N 0 0 0 0 0 0 + -3.6919 0.1372 -0.0922 C 0 0 0 0 0 0 + -2.7242 -0.7674 0.0553 N 0 0 0 0 0 0 + -1.4580 -0.3304 0.0520 C 0 0 0 0 0 0 + -1.1240 1.0158 -0.0873 C 0 0 0 0 0 0 + -2.2174 1.8807 -0.2097 C 0 0 0 0 0 0 + -2.0617 3.2450 -0.3842 N 0 0 0 0 0 0 + -4.9771 -0.3094 -0.1004 N 0 0 0 0 0 0 + -0.4263 -1.2461 0.1900 C 0 0 0 0 0 0 + 0.9211 -0.8550 0.1845 C 0 0 0 0 0 0 + 1.2860 0.4781 0.0342 C 0 0 0 0 0 0 + 0.2444 1.4042 -0.0978 C 0 0 0 0 0 0 + 2.5854 0.9300 0.0163 N 0 0 0 0 0 0 + 3.8399 0.1481 0.0240 C 0 0 0 0 0 0 + 4.0831 -0.4960 1.4001 C 0 0 0 0 0 0 + 4.8124 -1.6769 1.6358 C 0 0 0 0 0 0 + 5.3865 -2.5207 0.5295 C 0 0 0 0 0 0 + 4.3121 -2.9504 -0.4558 C 0 0 0 0 0 0 + 4.1427 -1.9410 -1.5595 C 0 0 0 0 0 0 + 3.9764 -0.5631 -1.3324 C 0 0 0 0 0 0 + 3.6506 0.2258 2.5451 C 0 0 0 0 0 0 + 3.8794 -0.2182 3.8488 C 0 0 0 0 0 0 + 4.5771 -1.3945 4.0567 C 0 0 0 0 0 0 + 5.0455 -2.1118 2.9606 C 0 0 0 0 0 0 + 4.1808 -2.4326 -2.8846 C 0 0 0 0 0 0 + 4.0974 -1.5817 -3.9834 C 0 0 0 0 0 0 + 3.9746 -0.2185 -3.7796 C 0 0 0 0 0 0 + 3.9163 0.2781 -2.4773 C 0 0 0 0 0 0 + -1.3306 3.7169 0.1381 H 0 0 0 0 0 0 + -2.9278 3.7695 -0.4649 H 0 0 0 0 0 0 + -5.1650 -1.2955 0.0032 H 0 0 0 0 0 0 + -5.7344 0.3486 -0.2106 H 0 0 0 0 0 0 + -0.6634 -2.3025 0.3065 H 0 0 0 0 0 0 + 1.6701 -1.6299 0.3079 H 0 0 0 0 0 0 + 0.4920 2.4576 -0.2207 H 0 0 0 0 0 0 + 2.7322 1.9323 -0.0862 H 0 0 0 0 0 0 + 4.6516 0.8932 -0.0101 H 0 0 0 0 0 0 + 5.8270 -3.4302 0.9583 H 0 0 0 0 0 0 + 6.2124 -1.9829 0.0470 H 0 0 0 0 0 0 + 3.3490 -3.1468 0.0282 H 0 0 0 0 0 0 + 4.6328 -3.9062 -0.8909 H 0 0 0 0 0 0 + 3.1211 1.1721 2.4256 H 0 0 0 0 0 0 + 3.5193 0.3643 4.6944 H 0 0 0 0 0 0 + 4.7678 -1.7502 5.0671 H 0 0 0 0 0 0 + 5.6066 -3.0283 3.1474 H 0 0 0 0 0 0 + 4.2932 -3.5017 -3.0703 H 0 0 0 0 0 0 + 4.1372 -1.9855 -4.9929 H 0 0 0 0 0 0 + 3.9148 0.4614 -4.6270 H 0 0 0 0 0 0 + 3.8035 1.3561 -2.3485 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 9 1 0 0 0 + 5 6 2 0 0 0 + 5 12 1 0 0 0 + 6 7 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 33 1 0 0 0 + 10 11 1 0 0 0 + 10 34 1 0 0 0 + 11 12 2 0 0 0 + 11 13 1 0 0 0 + 12 35 1 0 0 0 + 13 14 1 0 0 0 + 13 36 1 0 0 0 + 14 15 1 0 0 0 + 14 20 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 17 39 1 0 0 0 + 18 19 1 0 0 0 + 18 40 1 0 0 0 + 18 41 1 0 0 0 + 19 20 2 0 0 0 + 19 25 1 0 0 0 + 20 28 1 0 0 0 + 21 22 2 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 22 43 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 25 26 2 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 26 47 1 0 0 0 + 27 28 2 0 0 0 + 27 48 1 0 0 0 + 28 49 1 0 0 0 +M END +> <Name> +18-6 + +> <Family> +G.2 + +> <PC_uM> +0.510000 + +> <TG_uM> +0.130000 + +> <RL_uM> +0.019000 + +> <set> +2 + +$$$$ +10-17a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.0169 0.3220 -0.0484 N 0 0 0 0 0 0 + -2.9565 -1.0092 -0.0442 C 0 0 0 0 0 0 + -1.8258 -1.7152 -0.0206 N 0 0 0 0 0 0 + -0.6698 -1.0409 -0.0104 C 0 0 0 0 0 0 + -0.6109 0.3561 -0.0125 C 0 0 0 0 0 0 + -1.8560 0.9948 -0.0123 C 0 0 0 0 0 0 + 0.5244 -1.7524 -0.0021 C 0 0 0 0 0 0 + 1.7712 -1.1137 -0.0018 C 0 0 0 0 0 0 + 1.8400 0.2790 -0.0123 C 0 0 0 0 0 0 + 0.6493 1.0118 -0.0183 C 0 0 0 0 0 0 + -1.9751 2.3734 -0.0431 N 0 0 0 0 0 0 + -4.1296 -1.6980 -0.0664 N 0 0 0 0 0 0 + 3.1330 1.0126 -0.0180 C 0 0 0 0 0 0 + 3.2599 2.2258 -0.0244 O 0 0 0 0 0 0 + 4.1928 0.1828 -0.0156 O 0 0 0 0 0 0 + 0.4940 -2.8413 0.0016 H 0 0 0 0 0 0 + 2.6731 -1.7220 0.0036 H 0 0 0 0 0 0 + 0.6925 2.0993 -0.0331 H 0 0 0 0 0 0 + -1.3313 2.9260 0.5138 H 0 0 0 0 0 0 + -2.9299 2.7206 -0.0473 H 0 0 0 0 0 0 + -4.1176 -2.7072 -0.0646 H 0 0 0 0 0 0 + -5.0045 -1.1952 -0.0855 H 0 0 0 0 0 0 + 4.9953 0.7587 -0.0198 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 16 1 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 18 1 0 0 0 + 11 19 1 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 15 1 0 0 0 + 15 23 1 0 0 0 +M END +> <Name> +10-17a + +> <Family> +G.2 + +> <PC_uM> +>32 + +> <TG_uM> +>32 + +> <RL_uM> +>32 + +> <set> +2 + +$$$$ +10-18a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 24 25 0 0 0 0 0 0 0 0999 V2000 + -3.0181 0.3310 -0.0425 N 0 0 0 0 0 0 + -2.9774 -1.0010 -0.0387 C 0 0 0 0 0 0 + -1.8577 -1.7241 -0.0146 N 0 0 0 0 0 0 + -0.6910 -1.0668 -0.0036 C 0 0 0 0 0 0 + -0.6109 0.3275 -0.0056 C 0 0 0 0 0 0 + -1.8465 0.9856 -0.0059 C 0 0 0 0 0 0 + 0.4923 -1.7942 0.0057 C 0 0 0 0 0 0 + 1.7481 -1.1734 0.0071 C 0 0 0 0 0 0 + 1.8505 0.2178 -0.0031 C 0 0 0 0 0 0 + 0.6614 0.9606 -0.0103 C 0 0 0 0 0 0 + -1.9448 2.3662 -0.0364 N 0 0 0 0 0 0 + -4.1609 -1.6720 -0.0616 N 0 0 0 0 0 0 + 3.1711 0.9482 -0.0087 C 0 0 0 0 0 0 + 4.2766 0.0471 0.0030 O 0 0 0 0 0 0 + 0.4468 -2.8824 0.0095 H 0 0 0 0 0 0 + 2.6410 -1.7972 0.0132 H 0 0 0 0 0 0 + 0.7202 2.0488 -0.0250 H 0 0 0 0 0 0 + -1.2898 2.9075 0.5186 H 0 0 0 0 0 0 + -2.8938 2.7287 -0.0388 H 0 0 0 0 0 0 + -4.1641 -2.6812 -0.0601 H 0 0 0 0 0 0 + -5.0280 -1.1560 -0.0811 H 0 0 0 0 0 0 + 3.2430 1.5843 0.8797 H 0 0 0 0 0 0 + 3.2460 1.5649 -0.9104 H 0 0 0 0 0 0 + 5.0707 0.6224 -0.0022 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 17 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 +M END +> <Name> +10-18a + +> <Family> +G.2 + +> <PC_uM> +51.700000 + +> <TG_uM> +44.900000 + +> <RL_uM> +40.300000 + +> <set> +1 + +$$$$ +19-1 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -3.0957 2.0865 3.2179 N 0 0 0 0 0 0 + -3.4273 0.8123 3.4263 C 0 0 0 0 0 0 + -2.5482 -0.1736 3.6022 N 0 0 0 0 0 0 + -1.2360 0.1489 3.5598 C 0 0 0 0 0 0 + -0.7923 1.4418 3.3323 C 0 0 0 0 0 0 + -1.7894 2.3950 3.1947 C 0 0 0 0 0 0 + -0.2749 -0.9990 3.7141 C 0 0 0 0 0 0 + 1.1292 -0.5561 4.1062 C 0 0 0 0 0 0 + 1.6499 0.6142 3.2622 C 0 0 0 0 0 0 + 0.6705 1.8004 3.2965 C 0 0 0 0 0 0 + 2.1107 0.2141 1.8440 C 0 0 0 0 0 0 + 1.0237 -0.1202 0.9387 N 0 0 0 0 0 0 + 1.1976 -0.6681 -0.3213 C 0 0 0 0 0 0 + 0.0592 -0.9399 -1.0926 C 0 0 0 0 0 0 + 0.1714 -1.5157 -2.3580 C 0 0 0 0 0 0 + 1.4222 -1.8883 -2.8528 C 0 0 0 0 0 0 + 2.5791 -1.6229 -2.1089 C 0 0 0 0 0 0 + 2.4517 -1.0243 -0.8461 C 0 0 0 0 0 0 + -1.4979 3.7224 2.9534 N 0 0 0 0 0 0 + -4.7498 0.4945 3.4627 N 0 0 0 0 0 0 + -0.9698 -1.7774 -3.0719 O 0 0 0 0 0 0 + -1.3134 -0.6399 -3.8712 C 0 0 0 0 0 0 + 3.7660 -1.9851 -2.6940 O 0 0 0 0 0 0 + 4.9613 -1.7321 -1.9589 C 0 0 0 0 0 0 + 1.5192 -2.4529 -4.1024 O 0 0 0 0 0 0 + 1.4267 -3.8781 -3.9991 C 0 0 0 0 0 0 + -0.2489 -1.5616 2.7746 H 0 0 0 0 0 0 + -0.6552 -1.6858 4.4802 H 0 0 0 0 0 0 + 1.8164 -1.4086 4.0513 H 0 0 0 0 0 0 + 1.1147 -0.2402 5.1585 H 0 0 0 0 0 0 + 2.5709 0.9598 3.7550 H 0 0 0 0 0 0 + 0.8754 2.3759 4.2097 H 0 0 0 0 0 0 + 0.8751 2.4650 2.4480 H 0 0 0 0 0 0 + 2.7928 -0.6393 1.9427 H 0 0 0 0 0 0 + 2.6850 1.0437 1.4132 H 0 0 0 0 0 0 + 0.1089 0.2789 1.1351 H 0 0 0 0 0 0 + -0.9298 -0.6985 -0.7077 H 0 0 0 0 0 0 + 3.3387 -0.8212 -0.2550 H 0 0 0 0 0 0 + -0.6956 4.1388 3.4139 H 0 0 0 0 0 0 + -2.3034 4.3349 2.8670 H 0 0 0 0 0 0 + -5.0287 -0.4627 3.6188 H 0 0 0 0 0 0 + -5.4416 1.2173 3.3324 H 0 0 0 0 0 0 + -2.2084 -0.8951 -4.4464 H 0 0 0 0 0 0 + -0.5131 -0.3948 -4.5781 H 0 0 0 0 0 0 + -1.5480 0.2264 -3.2432 H 0 0 0 0 0 0 + 5.8039 -2.0768 -2.5661 H 0 0 0 0 0 0 + 4.9732 -2.2971 -1.0211 H 0 0 0 0 0 0 + 5.0949 -0.6600 -1.7814 H 0 0 0 0 0 0 + 1.5214 -4.2917 -5.0075 H 0 0 0 0 0 0 + 0.4552 -4.1843 -3.5964 H 0 0 0 0 0 0 + 2.2386 -4.2861 -3.3872 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 31 1 0 0 0 + 10 32 1 0 0 0 + 10 33 1 0 0 0 + 11 12 1 0 0 0 + 11 34 1 0 0 0 + 11 35 1 0 0 0 + 12 13 1 0 0 0 + 12 36 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 22 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 +M END +> <Name> +19-1 + +> <Family> +H.1 + +> <PC_uM> +4.600000 + +> <TG_uM> +0.054000 + +> <RL_uM> +0.290000 + +> <set> +2 + +$$$$ +19-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -2.1126 2.4795 5.0571 N 0 0 0 0 0 0 + -1.6385 1.6851 6.0176 C 0 0 0 0 0 0 + -0.6246 0.8348 5.8574 N 0 0 0 0 0 0 + -0.0503 0.7772 4.6357 C 0 0 0 0 0 0 + -0.4860 1.5495 3.5699 C 0 0 0 0 0 0 + -1.5213 2.4248 3.8532 C 0 0 0 0 0 0 + 1.0539 -0.2366 4.4787 C 0 0 0 0 0 0 + 1.8768 -0.0557 3.2046 C 0 0 0 0 0 0 + 0.9918 0.2017 1.9756 C 0 0 0 0 0 0 + 0.1755 1.4843 2.2190 C 0 0 0 0 0 0 + 0.1109 -1.0252 1.6402 C 0 0 0 0 0 0 + -0.4959 -0.9278 0.2975 N 0 0 0 0 0 0 + 0.2054 -1.1885 -0.8772 C 0 0 0 0 0 0 + -0.3806 -1.0028 -2.1425 C 0 0 0 0 0 0 + 0.3235 -1.2484 -3.3257 C 0 0 0 0 0 0 + 1.6250 -1.7416 -3.2837 C 0 0 0 0 0 0 + 2.2567 -1.9239 -2.0510 C 0 0 0 0 0 0 + 1.5402 -1.6516 -0.8722 C 0 0 0 0 0 0 + -2.0625 3.2490 2.8875 N 0 0 0 0 0 0 + -2.2274 1.7423 7.2425 N 0 0 0 0 0 0 + -0.3128 -1.0614 -4.5266 O 0 0 0 0 0 0 + -0.1580 0.2975 -4.9515 C 0 0 0 0 0 0 + 3.5537 -2.3685 -2.1015 O 0 0 0 0 0 0 + 4.2394 -2.5353 -0.8625 C 0 0 0 0 0 0 + 2.3093 -1.9726 -4.4523 O 0 0 0 0 0 0 + 2.0693 -3.3110 -4.9006 C 0 0 0 0 0 0 + -1.9098 -0.5319 0.2466 C 0 0 0 0 0 0 + 0.6002 -1.2349 4.4855 H 0 0 0 0 0 0 + 1.7219 -0.1825 5.3465 H 0 0 0 0 0 0 + 2.5112 -0.9356 3.0457 H 0 0 0 0 0 0 + 2.5562 0.7974 3.3352 H 0 0 0 0 0 0 + 1.6566 0.3965 1.1250 H 0 0 0 0 0 0 + 0.8549 2.3449 2.1514 H 0 0 0 0 0 0 + -0.5632 1.6066 1.4209 H 0 0 0 0 0 0 + -0.6790 -1.1386 2.3925 H 0 0 0 0 0 0 + 0.6904 -1.9529 1.7199 H 0 0 0 0 0 0 + -1.4052 -0.6525 -2.2405 H 0 0 0 0 0 0 + 2.0359 -1.8066 0.0794 H 0 0 0 0 0 0 + -1.4436 3.6749 2.2058 H 0 0 0 0 0 0 + -2.8210 3.8465 3.2020 H 0 0 0 0 0 0 + -1.8886 1.1511 7.9870 H 0 0 0 0 0 0 + -2.9971 2.3758 7.3987 H 0 0 0 0 0 0 + -0.6400 0.3982 -5.9283 H 0 0 0 0 0 0 + 0.8995 0.5603 -5.0652 H 0 0 0 0 0 0 + -0.6509 0.9857 -4.2562 H 0 0 0 0 0 0 + 5.2554 -2.8730 -1.0881 H 0 0 0 0 0 0 + 3.7608 -3.3057 -0.2493 H 0 0 0 0 0 0 + 4.3154 -1.5855 -0.3232 H 0 0 0 0 0 0 + 2.6559 -3.4667 -5.8108 H 0 0 0 0 0 0 + 1.0132 -3.4623 -5.1479 H 0 0 0 0 0 0 + 2.3953 -4.0450 -4.1555 H 0 0 0 0 0 0 + -2.5120 -1.3108 -0.2338 H 0 0 0 0 0 0 + -2.0305 0.4127 -0.2948 H 0 0 0 0 0 0 + -2.3272 -0.3773 1.2475 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 8 31 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 32 1 0 0 0 + 10 33 1 0 0 0 + 10 34 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 22 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 +M END +> <Name> +19-2 + +> <Family> +H.1 + +> <PC_uM> +0.095000 + +> <TG_uM> +0.007000 + +> <RL_uM> +0.038000 + +> <set> +0 + +$$$$ +19-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -2.4087 1.6850 4.2362 N 0 0 0 0 0 0 + -2.5754 0.4243 3.8381 C 0 0 0 0 0 0 + -1.5851 -0.3771 3.4471 N 0 0 0 0 0 0 + -0.3333 0.1355 3.4485 C 0 0 0 0 0 0 + -0.0614 1.4373 3.8304 C 0 0 0 0 0 0 + -1.1586 2.1732 4.2511 C 0 0 0 0 0 0 + 0.7496 -0.7862 2.9607 C 0 0 0 0 0 0 + 2.1595 -0.3419 3.3384 C 0 0 0 0 0 0 + 2.4146 1.1567 3.1485 C 0 0 0 0 0 0 + 1.3344 1.9946 3.8577 C 0 0 0 0 0 0 + 2.7413 1.6280 1.7108 C 0 0 0 0 0 0 + 1.7175 1.3504 0.6914 N 0 0 0 0 0 0 + 1.8533 0.3237 -0.2670 C 0 0 0 0 0 0 + 0.9292 0.1876 -1.3337 C 0 0 0 0 0 0 + 1.0309 -0.8229 -2.3039 C 0 0 0 0 0 0 + 2.0823 -1.7388 -2.2156 C 0 0 0 0 0 0 + 2.9794 -1.6615 -1.1524 C 0 0 0 0 0 0 + 2.8819 -0.6320 -0.2109 C 0 0 0 0 0 0 + -1.0401 3.4868 4.6593 N 0 0 0 0 0 0 + -3.8392 -0.0803 3.8366 N 0 0 0 0 0 0 + 0.1678 -0.9960 -3.3562 O 0 0 0 0 0 0 + -0.8747 -0.0355 -3.5135 C 0 0 0 0 0 0 + 4.0169 -2.5531 -1.0408 O 0 0 0 0 0 0 + 3.6059 -3.6809 -0.2598 C 0 0 0 0 0 0 + 2.1895 -2.7588 -3.1301 O 0 0 0 0 0 0 + 3.0596 -2.3662 -4.1971 C 0 0 0 0 0 0 + 0.7093 2.2904 0.5869 C 0 0 0 0 0 0 + -0.1566 3.1180 0.5071 C 0 0 0 0 0 0 + 0.6508 -0.8829 1.8772 H 0 0 0 0 0 0 + 0.5790 -1.7876 3.3746 H 0 0 0 0 0 0 + 2.9029 -0.9394 2.8002 H 0 0 0 0 0 0 + 2.3091 -0.5718 4.4031 H 0 0 0 0 0 0 + 3.3463 1.3713 3.6954 H 0 0 0 0 0 0 + 1.6162 2.0682 4.9175 H 0 0 0 0 0 0 + 1.3431 3.0172 3.4621 H 0 0 0 0 0 0 + 3.7199 1.2322 1.4186 H 0 0 0 0 0 0 + 2.9174 2.7139 1.7424 H 0 0 0 0 0 0 + 0.1094 0.8968 -1.4004 H 0 0 0 0 0 0 + 3.6290 -0.6197 0.5761 H 0 0 0 0 0 0 + -0.2276 3.7576 5.2026 H 0 0 0 0 0 0 + -1.9075 3.9310 4.9447 H 0 0 0 0 0 0 + -3.9957 -1.0362 3.5539 H 0 0 0 0 0 0 + -4.6078 0.5004 4.1365 H 0 0 0 0 0 0 + -1.5677 -0.0685 -2.6668 H 0 0 0 0 0 0 + -1.4359 -0.2990 -4.4152 H 0 0 0 0 0 0 + -0.4671 0.9704 -3.6580 H 0 0 0 0 0 0 + 4.4660 -4.3503 -0.1637 H 0 0 0 0 0 0 + 2.7993 -4.2316 -0.7558 H 0 0 0 0 0 0 + 3.2985 -3.3759 0.7468 H 0 0 0 0 0 0 + 3.1136 -3.1985 -4.9054 H 0 0 0 0 0 0 + 4.0729 -2.1661 -3.8317 H 0 0 0 0 0 0 + 2.6661 -1.4924 -4.7279 H 0 0 0 0 0 0 + -0.9261 3.8534 0.4409 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 33 1 0 0 0 + 10 34 1 0 0 0 + 10 35 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 38 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 22 46 1 0 0 0 + 23 24 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 24 49 1 0 0 0 + 25 26 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 27 28 3 0 0 0 + 28 53 1 0 0 0 +M END +> <Name> +19-3 + +> <Family> +H.1 + +> <PC_uM> +0.119000 + +> <TG_uM> +0.012000 + +> <RL_uM> +0.074000 + +> <set> +1 + +$$$$ +19-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -2.3176 2.1655 3.2987 N 0 0 0 0 0 0 + -2.7878 0.9217 3.3923 C 0 0 0 0 0 0 + -2.0263 -0.1600 3.5473 N 0 0 0 0 0 0 + -0.6888 0.0267 3.6085 C 0 0 0 0 0 0 + -0.1036 1.2782 3.4997 C 0 0 0 0 0 0 + -0.9884 2.3370 3.3746 C 0 0 0 0 0 0 + 0.1413 -1.2213 3.7433 C 0 0 0 0 0 0 + 1.5439 -0.9486 4.2713 C 0 0 0 0 0 0 + 2.2451 0.2059 3.5435 C 0 0 0 0 0 0 + 1.3872 1.4837 3.5722 C 0 0 0 0 0 0 + 2.7890 -0.1681 2.1467 C 0 0 0 0 0 0 + 1.7632 -0.3101 1.1290 N 0 0 0 0 0 0 + 1.9715 -0.7345 -0.1779 C 0 0 0 0 0 0 + 0.8326 -0.8233 -1.0035 C 0 0 0 0 0 0 + 0.8968 -1.2592 -2.3332 C 0 0 0 0 0 0 + 2.1253 -1.6303 -2.8650 C 0 0 0 0 0 0 + 3.2719 -1.5687 -2.0700 C 0 0 0 0 0 0 + 3.2001 -1.1468 -0.7331 C 0 0 0 0 0 0 + -0.5510 3.6405 3.2500 N 0 0 0 0 0 0 + -4.1355 0.7429 3.3258 N 0 0 0 0 0 0 + -0.3021 -1.2717 -2.9930 O 0 0 0 0 0 0 + -0.2689 -1.6235 -4.3757 C 0 0 0 0 0 0 + 4.3417 -1.0508 0.0246 O 0 0 0 0 0 0 + 5.1985 -2.1922 -0.0626 C 0 0 0 0 0 0 + 0.1891 -1.7145 2.7661 H 0 0 0 0 0 0 + -0.3614 -1.9183 4.4249 H 0 0 0 0 0 0 + 2.1463 -1.8630 4.2154 H 0 0 0 0 0 0 + 1.4732 -0.6899 5.3375 H 0 0 0 0 0 0 + 3.1488 0.4288 4.1302 H 0 0 0 0 0 0 + 1.5865 1.9935 4.5251 H 0 0 0 0 0 0 + 1.7127 2.1612 2.7732 H 0 0 0 0 0 0 + 3.3461 -1.1056 2.2538 H 0 0 0 0 0 0 + 3.4943 0.6111 1.8333 H 0 0 0 0 0 0 + 0.8632 0.1232 1.3158 H 0 0 0 0 0 0 + -0.1391 -0.5372 -0.6025 H 0 0 0 0 0 0 + 2.2339 -1.9683 -3.8917 H 0 0 0 0 0 0 + 4.2226 -1.8406 -2.5233 H 0 0 0 0 0 0 + 0.2554 3.9390 3.7884 H 0 0 0 0 0 0 + -1.2849 4.3374 3.1654 H 0 0 0 0 0 0 + -4.5197 -0.1880 3.3871 H 0 0 0 0 0 0 + -4.7398 1.5432 3.2153 H 0 0 0 0 0 0 + -1.2908 -1.5560 -4.7620 H 0 0 0 0 0 0 + 0.0731 -2.6548 -4.5098 H 0 0 0 0 0 0 + 0.3492 -0.9217 -4.9451 H 0 0 0 0 0 0 + 5.8439 -2.1884 0.8210 H 0 0 0 0 0 0 + 5.8391 -2.1262 -0.9470 H 0 0 0 0 0 0 + 4.6308 -3.1293 -0.0586 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 29 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 1 0 0 0 + 12 34 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 37 1 0 0 0 + 18 23 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 +M END +> <Name> +19-4 + +> <Family> +H.1 + +> <PC_uM> +1.670000 + +> <TG_uM> +0.181000 + +> <RL_uM> +0.560000 + +> <set> +0 + +$$$$ +19-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -2.1141 1.3236 5.1374 N 0 0 0 0 0 0 + -2.0111 0.0055 5.3064 C 0 0 0 0 0 0 + -1.0090 -0.7369 4.8391 N 0 0 0 0 0 0 + -0.0356 -0.0998 4.1504 C 0 0 0 0 0 0 + -0.0479 1.2665 3.9273 C 0 0 0 0 0 0 + -1.1278 1.9448 4.4705 C 0 0 0 0 0 0 + 1.0389 -0.9750 3.5708 C 0 0 0 0 0 0 + 2.3381 -0.2189 3.3324 C 0 0 0 0 0 0 + 2.1421 1.0841 2.5514 C 0 0 0 0 0 0 + 1.0484 1.9732 3.1746 C 0 0 0 0 0 0 + 2.0829 0.9333 1.0125 C 0 0 0 0 0 0 + 1.0084 0.0854 0.4587 N 0 0 0 0 0 0 + 1.4116 -0.6363 -0.6929 C 0 0 0 0 0 0 + 1.0750 -0.1916 -1.9864 C 0 0 0 0 0 0 + 1.4704 -0.8851 -3.1370 C 0 0 0 0 0 0 + 2.2406 -2.0364 -3.0078 C 0 0 0 0 0 0 + 2.6030 -2.4963 -1.7380 C 0 0 0 0 0 0 + 2.1801 -1.8186 -0.5869 C 0 0 0 0 0 0 + -1.2966 3.3032 4.2918 N 0 0 0 0 0 0 + -2.9934 -0.6263 6.0062 N 0 0 0 0 0 0 + 1.0486 -0.3259 -4.3118 O 0 0 0 0 0 0 + 1.4144 -1.0003 -5.5155 C 0 0 0 0 0 0 + 2.5248 -2.2419 0.6737 O 0 0 0 0 0 0 + 2.4814 -3.6578 0.8640 C 0 0 0 0 0 0 + -0.3455 0.6434 0.3999 C 0 0 0 0 0 0 + 0.6625 -1.4136 2.6422 H 0 0 0 0 0 0 + 1.2361 -1.8088 4.2555 H 0 0 0 0 0 0 + 3.0702 -0.8650 2.8357 H 0 0 0 0 0 0 + 2.7726 0.0331 4.3101 H 0 0 0 0 0 0 + 3.0758 1.6512 2.6962 H 0 0 0 0 0 0 + 1.5438 2.6334 3.9013 H 0 0 0 0 0 0 + 0.6195 2.6285 2.4071 H 0 0 0 0 0 0 + 3.0634 0.5407 0.7041 H 0 0 0 0 0 0 + 2.0208 1.9288 0.5528 H 0 0 0 0 0 0 + 0.5026 0.7242 -2.1188 H 0 0 0 0 0 0 + 2.5865 -2.5993 -3.8714 H 0 0 0 0 0 0 + 3.2297 -3.3831 -1.6718 H 0 0 0 0 0 0 + -0.4789 3.9028 4.3217 H 0 0 0 0 0 0 + -2.1271 3.6975 4.7238 H 0 0 0 0 0 0 + -2.9291 -1.6200 6.1707 H 0 0 0 0 0 0 + -3.7609 -0.0917 6.3848 H 0 0 0 0 0 0 + 0.9842 -0.4401 -6.3519 H 0 0 0 0 0 0 + 0.9996 -2.0143 -5.5449 H 0 0 0 0 0 0 + 2.5022 -1.0107 -5.6449 H 0 0 0 0 0 0 + 2.4363 -3.8379 1.9417 H 0 0 0 0 0 0 + 3.3925 -4.1307 0.4841 H 0 0 0 0 0 0 + 1.5875 -4.1055 0.4136 H 0 0 0 0 0 0 + -1.0501 -0.0715 -0.0416 H 0 0 0 0 0 0 + -0.3720 1.5739 -0.1770 H 0 0 0 0 0 0 + -0.7254 0.8630 1.3954 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 30 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 37 1 0 0 0 + 18 23 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 +M END +> <Name> +19-5 + +> <Family> +H.1 + +> <PC_uM> +0.300000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.260000 + +> <set> +2 + +$$$$ +19-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -2.2208 1.2703 4.9303 N 0 0 0 0 0 0 + -2.2557 -0.0606 5.0038 C 0 0 0 0 0 0 + -1.2713 -0.8618 4.5981 N 0 0 0 0 0 0 + -0.1706 -0.2756 4.0772 C 0 0 0 0 0 0 + -0.0439 1.0981 3.9496 C 0 0 0 0 0 0 + -1.1141 1.8386 4.4259 C 0 0 0 0 0 0 + 0.9016 -1.2062 3.5786 C 0 0 0 0 0 0 + 2.2649 -0.5315 3.5275 C 0 0 0 0 0 0 + 2.2358 0.7942 2.7616 C 0 0 0 0 0 0 + 1.1854 1.7449 3.3661 C 0 0 0 0 0 0 + 2.2837 0.6976 1.2118 C 0 0 0 0 0 0 + 1.1603 0.0487 0.4973 N 0 0 0 0 0 0 + 1.5087 -0.8349 -0.5560 C 0 0 0 0 0 0 + 1.0632 -0.5982 -1.8788 C 0 0 0 0 0 0 + 1.4052 -1.4321 -2.9490 C 0 0 0 0 0 0 + 2.2078 -2.5401 -2.7137 C 0 0 0 0 0 0 + 2.6549 -2.8219 -1.4246 C 0 0 0 0 0 0 + 2.3061 -1.9936 -0.3469 C 0 0 0 0 0 0 + -1.1392 3.2159 4.3397 N 0 0 0 0 0 0 + -3.3694 -0.6424 5.5258 N 0 0 0 0 0 0 + 1.0261 -1.2683 -4.2532 O 0 0 0 0 0 0 + 0.1988 -0.1452 -4.5524 C 0 0 0 0 0 0 + 2.6800 -2.2673 0.9450 O 0 0 0 0 0 0 + 3.3435 -3.5027 1.2027 C 0 0 0 0 0 0 + -0.1508 0.7232 0.4283 C 0 0 0 0 0 0 + -0.0980 2.1323 -0.1508 C 0 0 0 0 0 0 + 0.6077 -1.5748 2.5914 H 0 0 0 0 0 0 + 0.9609 -2.0779 4.2412 H 0 0 0 0 0 0 + 3.0220 -1.2041 3.1177 H 0 0 0 0 0 0 + 2.5871 -0.3249 4.5583 H 0 0 0 0 0 0 + 3.2012 1.2739 2.9915 H 0 0 0 0 0 0 + 1.6703 2.2794 4.1957 H 0 0 0 0 0 0 + 0.9051 2.5080 2.6351 H 0 0 0 0 0 0 + 3.2298 0.1993 0.9613 H 0 0 0 0 0 0 + 2.4104 1.7102 0.8075 H 0 0 0 0 0 0 + 0.4480 0.2694 -2.0791 H 0 0 0 0 0 0 + 2.4879 -3.1990 -3.5336 H 0 0 0 0 0 0 + 3.2731 -3.7062 -1.2967 H 0 0 0 0 0 0 + -0.2802 3.7319 4.4961 H 0 0 0 0 0 0 + -1.9732 3.6584 4.7139 H 0 0 0 0 0 0 + -3.4212 -1.6477 5.5952 H 0 0 0 0 0 0 + -4.1325 -0.0646 5.8449 H 0 0 0 0 0 0 + -0.0134 -0.1653 -5.6256 H 0 0 0 0 0 0 + 0.7164 0.7941 -4.3320 H 0 0 0 0 0 0 + -0.7568 -0.2080 -4.0216 H 0 0 0 0 0 0 + 3.4944 -3.5803 2.2837 H 0 0 0 0 0 0 + 4.3297 -3.5233 0.7280 H 0 0 0 0 0 0 + 2.7302 -4.3551 0.8927 H 0 0 0 0 0 0 + -0.5855 0.7747 1.4256 H 0 0 0 0 0 0 + -0.8666 0.1168 -0.1418 H 0 0 0 0 0 0 + -1.1148 2.5154 -0.2862 H 0 0 0 0 0 0 + 0.4102 2.1745 -1.1170 H 0 0 0 0 0 0 + 0.4220 2.8259 0.5144 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 31 1 0 0 0 + 10 32 1 0 0 0 + 10 33 1 0 0 0 + 11 12 1 0 0 0 + 11 34 1 0 0 0 + 11 35 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 36 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 17 18 2 0 0 0 + 17 38 1 0 0 0 + 18 23 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 22 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 26 53 1 0 0 0 +M END +> <Name> +19-6 + +> <Family> +H.1 + +> <PC_uM> +0.114000 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.071000 + +> <set> +0 + +$$$$ +19-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -3.0853 2.0386 3.9909 N 0 0 0 0 0 0 + -3.2708 0.7328 4.1852 C 0 0 0 0 0 0 + -2.2856 -0.1528 4.3283 N 0 0 0 0 0 0 + -1.0175 0.3122 4.2638 C 0 0 0 0 0 0 + -0.7231 1.6492 4.0498 C 0 0 0 0 0 0 + -1.8213 2.4889 3.9472 C 0 0 0 0 0 0 + 0.0664 -0.7252 4.3817 C 0 0 0 0 0 0 + 1.4229 -0.1367 4.7504 C 0 0 0 0 0 0 + 1.7919 1.0958 3.9147 C 0 0 0 0 0 0 + 0.6905 2.1670 3.9932 C 0 0 0 0 0 0 + 2.2554 0.7635 2.4785 C 0 0 0 0 0 0 + 1.1783 0.3155 1.6074 N 0 0 0 0 0 0 + 1.3949 -0.1796 0.3242 C 0 0 0 0 0 0 + 0.4544 0.1525 -0.6691 C 0 0 0 0 0 0 + 0.5961 -0.2519 -2.0049 C 0 0 0 0 0 0 + 1.7009 -1.0124 -2.3733 C 0 0 0 0 0 0 + 2.6399 -1.3770 -1.4085 C 0 0 0 0 0 0 + 2.4743 -0.9865 -0.0738 C 0 0 0 0 0 0 + -1.6815 3.8436 3.7223 N 0 0 0 0 0 0 + -4.5496 0.2714 4.2431 N 0 0 0 0 0 0 + -0.4031 0.1688 -2.8397 O 0 0 0 0 0 0 + -0.3102 -0.2229 -4.2129 C 0 0 0 0 0 0 + 3.4257 -1.4348 0.8087 O 0 0 0 0 0 0 + 2.9725 -2.6442 1.4397 C 0 0 0 0 0 0 + 4.0300 -3.0742 2.4391 C 0 0 0 0 0 0 + -1.5156 0.3431 -4.9414 C 0 0 0 0 0 0 + 0.1311 -1.2707 3.4343 H 0 0 0 0 0 0 + -0.2192 -1.4583 5.1460 H 0 0 0 0 0 0 + 2.1972 -0.9082 4.6652 H 0 0 0 0 0 0 + 1.3994 0.1601 5.8080 H 0 0 0 0 0 0 + 2.6826 1.5337 4.3896 H 0 0 0 0 0 0 + 0.8512 2.7445 4.9139 H 0 0 0 0 0 0 + 0.8035 2.8655 3.1549 H 0 0 0 0 0 0 + 3.0480 0.0180 2.5658 H 0 0 0 0 0 0 + 2.7086 1.6595 2.0362 H 0 0 0 0 0 0 + 0.2859 0.7882 1.7379 H 0 0 0 0 0 0 + -0.4097 0.7620 -0.4048 H 0 0 0 0 0 0 + 1.8629 -1.3450 -3.3945 H 0 0 0 0 0 0 + 3.4967 -1.9833 -1.6960 H 0 0 0 0 0 0 + -0.9210 4.3386 4.1759 H 0 0 0 0 0 0 + -2.5505 4.3655 3.6605 H 0 0 0 0 0 0 + -4.7188 -0.7125 4.3903 H 0 0 0 0 0 0 + -5.3189 0.9157 4.1377 H 0 0 0 0 0 0 + -0.3206 -1.3158 -4.2970 H 0 0 0 0 0 0 + 0.6034 0.1833 -4.6620 H 0 0 0 0 0 0 + 2.8372 -3.4331 0.6899 H 0 0 0 0 0 0 + 2.0248 -2.4780 1.9653 H 0 0 0 0 0 0 + 3.7344 -3.9966 2.9466 H 0 0 0 0 0 0 + 4.1907 -2.2940 3.1904 H 0 0 0 0 0 0 + 4.9899 -3.2375 1.9382 H 0 0 0 0 0 0 + -1.4947 0.0708 -6.0003 H 0 0 0 0 0 0 + -1.5391 1.4347 -4.8573 H 0 0 0 0 0 0 + -2.4444 -0.0308 -4.4981 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 31 1 0 0 0 + 10 32 1 0 0 0 + 10 33 1 0 0 0 + 11 12 1 0 0 0 + 11 34 1 0 0 0 + 11 35 1 0 0 0 + 12 13 1 0 0 0 + 12 36 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 38 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 23 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 22 26 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 26 53 1 0 0 0 +M END +> <Name> +19-7 + +> <Family> +H.1 + +> <PC_uM> +1.570000 + +> <TG_uM> +0.140000 + +> <RL_uM> +1.470000 + +> <set> +0 + +$$$$ +19-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 56 58 0 0 0 0 0 0 0 0999 V2000 + -2.4447 1.5371 6.1683 N 0 0 0 0 0 0 + -2.1677 0.2478 6.3629 C 0 0 0 0 0 0 + -1.1566 -0.3986 5.7838 N 0 0 0 0 0 0 + -0.3660 0.3098 4.9471 C 0 0 0 0 0 0 + -0.5747 1.6508 4.6767 C 0 0 0 0 0 0 + -1.6413 2.2305 5.3462 C 0 0 0 0 0 0 + 0.7262 -0.4602 4.2598 C 0 0 0 0 0 0 + 1.8866 0.4289 3.8368 C 0 0 0 0 0 0 + 1.4417 1.6609 3.0432 C 0 0 0 0 0 0 + 0.3021 2.4335 3.7360 C 0 0 0 0 0 0 + 1.2562 1.4344 1.5243 C 0 0 0 0 0 0 + 0.3021 0.3852 1.1095 N 0 0 0 0 0 0 + 0.6859 -0.2387 -0.1023 C 0 0 0 0 0 0 + 0.1406 0.1565 -1.3386 C 0 0 0 0 0 0 + 0.5516 -0.4175 -2.5512 C 0 0 0 0 0 0 + 1.5367 -1.4011 -2.5449 C 0 0 0 0 0 0 + 2.0992 -1.8111 -1.3357 C 0 0 0 0 0 0 + 1.6641 -1.2517 -0.1290 C 0 0 0 0 0 0 + -1.9932 3.5501 5.1464 N 0 0 0 0 0 0 + -2.9706 -0.4580 7.2045 N 0 0 0 0 0 0 + -0.0768 0.0810 -3.6602 O 0 0 0 0 0 0 + 0.3010 -0.4716 -4.9249 C 0 0 0 0 0 0 + 2.2572 -1.6790 1.0349 O 0 0 0 0 0 0 + 1.7081 -2.9441 1.4362 C 0 0 0 0 0 0 + 2.5344 -3.4709 2.5949 C 0 0 0 0 0 0 + -0.5214 0.2173 -5.9988 C 0 0 0 0 0 0 + -1.1293 0.6755 1.2304 C 0 0 0 0 0 0 + 0.2943 -0.9749 3.3969 H 0 0 0 0 0 0 + 1.1025 -1.2359 4.9374 H 0 0 0 0 0 0 + 2.6231 -0.1513 3.2706 H 0 0 0 0 0 0 + 2.4046 0.7744 4.7426 H 0 0 0 0 0 0 + 2.3009 2.3502 3.0753 H 0 0 0 0 0 0 + 0.7690 3.2277 4.3355 H 0 0 0 0 0 0 + -0.3187 2.9366 2.9849 H 0 0 0 0 0 0 + 2.2561 1.1993 1.1312 H 0 0 0 0 0 0 + 0.9742 2.3825 1.0462 H 0 0 0 0 0 0 + -0.6058 0.9475 -1.3786 H 0 0 0 0 0 0 + 1.8969 -1.8664 -3.4581 H 0 0 0 0 0 0 + 2.8789 -2.5701 -1.3382 H 0 0 0 0 0 0 + -1.2602 4.2408 5.0263 H 0 0 0 0 0 0 + -2.7936 3.8711 5.6831 H 0 0 0 0 0 0 + -2.7842 -1.4359 7.3688 H 0 0 0 0 0 0 + -3.7460 0.0014 7.6583 H 0 0 0 0 0 0 + 0.0911 -1.5472 -4.9469 H 0 0 0 0 0 0 + 1.3647 -0.2888 -5.1157 H 0 0 0 0 0 0 + 1.7422 -3.6734 0.6179 H 0 0 0 0 0 0 + 0.6672 -2.8097 1.7527 H 0 0 0 0 0 0 + 2.1434 -4.4292 2.9481 H 0 0 0 0 0 0 + 2.5360 -2.7620 3.4280 H 0 0 0 0 0 0 + 3.5779 -3.6058 2.2915 H 0 0 0 0 0 0 + -0.2701 -0.1692 -6.9905 H 0 0 0 0 0 0 + -0.3451 1.2981 -5.9852 H 0 0 0 0 0 0 + -1.5914 0.0668 -5.8211 H 0 0 0 0 0 0 + -1.7356 -0.1542 0.8477 H 0 0 0 0 0 0 + -1.4007 1.5923 0.6959 H 0 0 0 0 0 0 + -1.4150 0.7996 2.2738 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 8 31 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 32 1 0 0 0 + 10 33 1 0 0 0 + 10 34 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 38 1 0 0 0 + 17 18 2 0 0 0 + 17 39 1 0 0 0 + 18 23 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 22 26 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 26 53 1 0 0 0 + 27 54 1 0 0 0 + 27 55 1 0 0 0 + 27 56 1 0 0 0 +M END +> <Name> +19-8 + +> <Family> +H.1 + +> <PC_uM> +0.319000 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.116000 + +> <set> +0 + +$$$$ +19-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -2.3275 1.3326 2.9170 N 0 0 0 0 0 0 + -2.4846 0.0408 3.2062 C 0 0 0 0 0 0 + -1.4807 -0.8214 3.3628 N 0 0 0 0 0 0 + -0.2241 -0.3464 3.2112 C 0 0 0 0 0 0 + 0.0404 0.9764 2.8941 C 0 0 0 0 0 0 + -1.0738 1.7941 2.7856 C 0 0 0 0 0 0 + 0.8794 -1.3610 3.3460 C 0 0 0 0 0 0 + 2.2424 -0.7332 3.6104 C 0 0 0 0 0 0 + 2.5550 0.4448 2.6792 C 0 0 0 0 0 0 + 1.4421 1.5056 2.7363 C 0 0 0 0 0 0 + 2.9605 0.0293 1.2486 C 0 0 0 0 0 0 + 1.8624 -0.4826 0.4456 N 0 0 0 0 0 0 + 2.0166 -1.0716 -0.7963 C 0 0 0 0 0 0 + 0.8727 -1.5192 -1.4720 C 0 0 0 0 0 0 + 0.9588 -2.1564 -2.7145 C 0 0 0 0 0 0 + 2.2032 -2.3696 -3.3035 C 0 0 0 0 0 0 + 3.3572 -1.9456 -2.6408 C 0 0 0 0 0 0 + 3.2591 -1.3080 -1.3952 C 0 0 0 0 0 0 + -0.9650 3.1318 2.4635 N 0 0 0 0 0 0 + -3.7524 -0.4313 3.3521 N 0 0 0 0 0 0 + 4.9390 -2.1809 -3.3034 Cl 0 0 0 0 0 0 + 2.2501 -3.1615 -4.8389 Cl 0 0 0 0 0 0 + 0.9095 -1.9674 2.4343 H 0 0 0 0 0 0 + 0.6402 -2.0450 4.1695 H 0 0 0 0 0 0 + 3.0236 -1.4992 3.5408 H 0 0 0 0 0 0 + 2.2628 -0.3665 4.6460 H 0 0 0 0 0 0 + 3.4590 0.9234 3.0849 H 0 0 0 0 0 0 + 1.6361 2.1465 3.6074 H 0 0 0 0 0 0 + 1.5055 2.1466 1.8485 H 0 0 0 0 0 0 + 3.7500 -0.7279 1.3313 H 0 0 0 0 0 0 + 3.3940 0.8986 0.7387 H 0 0 0 0 0 0 + 0.9213 -0.1838 0.6897 H 0 0 0 0 0 0 + -0.1132 -1.3747 -1.0308 H 0 0 0 0 0 0 + 0.0469 -2.4838 -3.2086 H 0 0 0 0 0 0 + 4.1751 -0.9914 -0.9033 H 0 0 0 0 0 0 + -0.1918 3.6660 2.8457 H 0 0 0 0 0 0 + -1.8438 3.6379 2.4066 H 0 0 0 0 0 0 + -3.9001 -1.4052 3.5707 H 0 0 0 0 0 0 + -4.5352 0.1955 3.2402 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 27 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +19-9 + +> <Family> +H.1 + +> <PC_uM> +6.800000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.150000 + +> <set> +2 + +$$$$ +19-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -1.7398 1.7478 4.4426 N 0 0 0 0 0 0 + -1.5059 0.7838 5.3332 C 0 0 0 0 0 0 + -0.5049 -0.0922 5.2467 N 0 0 0 0 0 0 + 0.3170 0.0083 4.1789 C 0 0 0 0 0 0 + 0.1412 0.9637 3.1898 C 0 0 0 0 0 0 + -0.9058 1.8470 3.3956 C 0 0 0 0 0 0 + 1.4066 -1.0289 4.0905 C 0 0 0 0 0 0 + 2.4985 -0.6817 3.0804 C 0 0 0 0 0 0 + 1.9155 -0.1890 1.7474 C 0 0 0 0 0 0 + 1.0739 1.0730 2.0127 C 0 0 0 0 0 0 + 1.1240 -1.3061 1.0266 C 0 0 0 0 0 0 + 0.8723 -0.9864 -0.3925 N 0 0 0 0 0 0 + 1.8334 -1.1437 -1.3856 C 0 0 0 0 0 0 + 1.5759 -0.8063 -2.7273 C 0 0 0 0 0 0 + 2.5347 -0.9592 -3.7401 C 0 0 0 0 0 0 + 3.7955 -1.4616 -3.4401 C 0 0 0 0 0 0 + 4.0894 -1.8080 -2.1232 C 0 0 0 0 0 0 + 3.1189 -1.6495 -1.1192 C 0 0 0 0 0 0 + -1.2015 2.8478 2.4928 N 0 0 0 0 0 0 + -2.3430 0.6843 6.4011 N 0 0 0 0 0 0 + 5.6330 -2.4397 -1.6594 Cl 0 0 0 0 0 0 + 4.9346 -1.6303 -4.7273 Cl 0 0 0 0 0 0 + -0.4759 -0.5114 -0.7282 C 0 0 0 0 0 0 + 0.9435 -1.9857 3.8210 H 0 0 0 0 0 0 + 1.8625 -1.1609 5.0788 H 0 0 0 0 0 0 + 3.1446 -1.5528 2.9198 H 0 0 0 0 0 0 + 3.1380 0.1065 3.4996 H 0 0 0 0 0 0 + 2.7560 0.1102 1.1092 H 0 0 0 0 0 0 + 1.7588 1.9060 2.2220 H 0 0 0 0 0 0 + 0.5197 1.3424 1.1081 H 0 0 0 0 0 0 + 0.1700 -1.4819 1.5390 H 0 0 0 0 0 0 + 1.6501 -2.2658 1.1015 H 0 0 0 0 0 0 + 0.6100 -0.4076 -3.0324 H 0 0 0 0 0 0 + 2.2773 -0.6806 -4.7598 H 0 0 0 0 0 0 + 3.4024 -1.9354 -0.1098 H 0 0 0 0 0 0 + -0.4372 3.3378 2.0403 H 0 0 0 0 0 0 + -1.9924 3.4350 2.7402 H 0 0 0 0 0 0 + -2.1891 -0.0355 7.0912 H 0 0 0 0 0 0 + -3.1111 1.3319 6.4953 H 0 0 0 0 0 0 + -0.9687 -1.2026 -1.4207 H 0 0 0 0 0 0 + -0.4371 0.4891 -1.1729 H 0 0 0 0 0 0 + -1.1150 -0.4377 0.1587 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 28 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 +M END +> <Name> +19-10 + +> <Family> +H.1 + +> <PC_uM> +0.246000 + +> <TG_uM> +0.021000 + +> <RL_uM> +0.034000 + +> <set> +0 + +$$$$ +19-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -2.2434 0.8447 2.8915 N 0 0 0 0 0 0 + -2.2317 -0.4485 3.2149 C 0 0 0 0 0 0 + -1.1300 -1.1939 3.2919 N 0 0 0 0 0 0 + 0.0486 -0.5920 3.0123 C 0 0 0 0 0 0 + 0.1373 0.7431 2.6529 C 0 0 0 0 0 0 + -1.0643 1.4339 2.6367 C 0 0 0 0 0 0 + 1.2634 -1.4789 3.0623 C 0 0 0 0 0 0 + 2.5750 -0.7077 3.1620 C 0 0 0 0 0 0 + 2.6586 0.4749 2.1897 C 0 0 0 0 0 0 + 1.4537 1.4153 2.3655 C 0 0 0 0 0 0 + 2.9278 0.0729 0.7248 C 0 0 0 0 0 0 + 1.8023 -0.6129 0.0994 N 0 0 0 0 0 0 + 2.0310 -1.3057 -1.0963 C 0 0 0 0 0 0 + 1.4812 -0.7768 -2.2768 C 0 0 0 0 0 0 + 1.7198 -1.3782 -3.5144 C 0 0 0 0 0 0 + 2.5147 -2.5159 -3.6054 C 0 0 0 0 0 0 + 3.0714 -3.0585 -2.4478 C 0 0 0 0 0 0 + 2.8354 -2.4600 -1.2034 C 0 0 0 0 0 0 + -1.1312 2.7677 2.2876 N 0 0 0 0 0 0 + -3.4221 -1.0489 3.4871 N 0 0 0 0 0 0 + 1.0312 -0.7021 -4.9405 Cl 0 0 0 0 0 0 + 3.5027 -3.2490 0.1871 Cl 0 0 0 0 0 0 + 1.2613 -2.1190 2.1743 H 0 0 0 0 0 0 + 1.1830 -2.1481 3.9277 H 0 0 0 0 0 0 + 3.4202 -1.3901 3.0151 H 0 0 0 0 0 0 + 2.6710 -0.3167 4.1844 H 0 0 0 0 0 0 + 3.5479 1.0539 2.4800 H 0 0 0 0 0 0 + 1.6642 2.0737 3.2195 H 0 0 0 0 0 0 + 1.3646 2.0589 1.4817 H 0 0 0 0 0 0 + 3.8403 -0.5319 0.6956 H 0 0 0 0 0 0 + 3.1437 0.9788 0.1436 H 0 0 0 0 0 0 + 0.9276 -0.0882 0.1186 H 0 0 0 0 0 0 + 0.8691 0.1215 -2.2304 H 0 0 0 0 0 0 + 2.7031 -2.9881 -4.5664 H 0 0 0 0 0 0 + 3.6829 -3.9553 -2.5217 H 0 0 0 0 0 0 + -0.3896 3.3903 2.5901 H 0 0 0 0 0 0 + -2.0615 3.1749 2.3057 H 0 0 0 0 0 0 + -3.4427 -2.0274 3.7328 H 0 0 0 0 0 0 + -4.2755 -0.5129 3.4364 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 27 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 22 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +19-11 + +> <Family> +H.1 + +> <PC_uM> +0.410000 + +> <TG_uM> +0.097000 + +> <RL_uM> +0.240000 + +> <set> +0 + +$$$$ +19-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -2.2464 0.8377 2.8801 N 0 0 0 0 0 0 + -2.2345 -0.4529 3.2138 C 0 0 0 0 0 0 + -1.1322 -1.1959 3.3033 N 0 0 0 0 0 0 + 0.0470 -0.5948 3.0243 C 0 0 0 0 0 0 + 0.1355 0.7372 2.6536 C 0 0 0 0 0 0 + -1.0669 1.4263 2.6263 C 0 0 0 0 0 0 + 1.2630 -1.4790 3.0909 C 0 0 0 0 0 0 + 2.5735 -0.7050 3.1868 C 0 0 0 0 0 0 + 2.6587 0.4678 2.2030 C 0 0 0 0 0 0 + 1.4523 1.4086 2.3662 C 0 0 0 0 0 0 + 2.9282 0.0493 0.7430 C 0 0 0 0 0 0 + 1.8020 -0.6475 0.1319 N 0 0 0 0 0 0 + 2.0280 -1.3042 -1.0940 C 0 0 0 0 0 0 + 1.4823 -0.7728 -2.2848 C 0 0 0 0 0 0 + 1.7323 -1.3542 -3.5323 C 0 0 0 0 0 0 + 2.5394 -2.4839 -3.6232 C 0 0 0 0 0 0 + 3.0881 -3.0342 -2.4671 C 0 0 0 0 0 0 + 2.8375 -2.4531 -1.2163 C 0 0 0 0 0 0 + -1.1337 2.7580 2.2690 N 0 0 0 0 0 0 + -3.4254 -1.0528 3.4851 N 0 0 0 0 0 0 + 3.4991 -3.2630 0.1672 Cl 0 0 0 0 0 0 + 0.4759 0.6393 -2.2400 Cl 0 0 0 0 0 0 + 1.2662 -2.1312 2.2116 H 0 0 0 0 0 0 + 1.1796 -2.1370 3.9646 H 0 0 0 0 0 0 + 3.4197 -1.3882 3.0490 H 0 0 0 0 0 0 + 2.6661 -0.3038 4.2055 H 0 0 0 0 0 0 + 3.5472 1.0504 2.4881 H 0 0 0 0 0 0 + 1.6587 2.0741 3.2157 H 0 0 0 0 0 0 + 1.3661 2.0448 1.4768 H 0 0 0 0 0 0 + 3.8410 -0.5551 0.7202 H 0 0 0 0 0 0 + 3.1413 0.9490 0.1512 H 0 0 0 0 0 0 + 0.9350 -0.1071 0.1277 H 0 0 0 0 0 0 + 1.3027 -0.9285 -4.4365 H 0 0 0 0 0 0 + 2.7358 -2.9395 -4.5918 H 0 0 0 0 0 0 + 3.7064 -3.9264 -2.5456 H 0 0 0 0 0 0 + -0.3941 3.3832 2.5703 H 0 0 0 0 0 0 + -2.0644 3.1640 2.2795 H 0 0 0 0 0 0 + -3.4457 -2.0290 3.7393 H 0 0 0 0 0 0 + -4.2793 -0.5184 3.4256 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 27 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 22 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 21 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +19-12 + +> <Family> +H.1 + +> <PC_uM> +0.502000 + +> <TG_uM> +0.009900 + +> <RL_uM> +0.109000 + +> <set> +1 + +$$$$ +19-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -2.1017 1.1204 2.9341 N 0 0 0 0 0 0 + -2.2497 -0.1723 3.2239 C 0 0 0 0 0 0 + -1.2400 -1.0286 3.3755 N 0 0 0 0 0 0 + 0.0131 -0.5461 3.2174 C 0 0 0 0 0 0 + 0.2681 0.7782 2.8989 C 0 0 0 0 0 0 + -0.8515 1.5893 2.7963 C 0 0 0 0 0 0 + 1.1232 -1.5540 3.3468 C 0 0 0 0 0 0 + 2.4833 -0.9180 3.6059 C 0 0 0 0 0 0 + 2.7852 0.2618 2.6731 C 0 0 0 0 0 0 + 1.6657 1.3157 2.7335 C 0 0 0 0 0 0 + 3.1897 -0.1509 1.2412 C 0 0 0 0 0 0 + 2.0931 -0.6682 0.4401 N 0 0 0 0 0 0 + 2.2505 -1.2451 -0.8067 C 0 0 0 0 0 0 + 1.1099 -1.6985 -1.4867 C 0 0 0 0 0 0 + 1.2027 -2.3236 -2.7356 C 0 0 0 0 0 0 + 2.4498 -2.5141 -3.3187 C 0 0 0 0 0 0 + 3.5978 -2.0879 -2.6596 C 0 0 0 0 0 0 + 3.4949 -1.4636 -1.4095 C 0 0 0 0 0 0 + -0.7524 2.9278 2.4740 N 0 0 0 0 0 0 + -3.5140 -0.6519 3.3757 N 0 0 0 0 0 0 + 2.5739 -3.2824 -4.8531 Cl 0 0 0 0 0 0 + 1.1533 -2.1593 2.4343 H 0 0 0 0 0 0 + 0.8917 -2.2403 4.1706 H 0 0 0 0 0 0 + 3.2690 -1.6793 3.5334 H 0 0 0 0 0 0 + 2.5055 -0.5510 4.6413 H 0 0 0 0 0 0 + 3.6873 0.7461 3.0761 H 0 0 0 0 0 0 + 1.8599 1.9592 3.6026 H 0 0 0 0 0 0 + 1.7209 1.9555 1.8443 H 0 0 0 0 0 0 + 3.9838 -0.9034 1.3212 H 0 0 0 0 0 0 + 3.6170 0.7218 0.7316 H 0 0 0 0 0 0 + 1.1495 -0.3842 0.6911 H 0 0 0 0 0 0 + 0.1232 -1.5681 -1.0439 H 0 0 0 0 0 0 + 0.2974 -2.6576 -3.2365 H 0 0 0 0 0 0 + 4.5794 -2.2362 -3.1037 H 0 0 0 0 0 0 + 4.4157 -1.1469 -0.9251 H 0 0 0 0 0 0 + 0.0195 3.4664 2.8523 H 0 0 0 0 0 0 + -1.6345 3.4284 2.4220 H 0 0 0 0 0 0 + -3.6550 -1.6269 3.5939 H 0 0 0 0 0 0 + -4.3011 -0.0301 3.2659 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +19-13 + +> <Family> +H.1 + +> <PC_uM> +0.940000 + +> <TG_uM> +0.078000 + +> <RL_uM> +0.128000 + +> <set> +0 + +$$$$ +19-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -1.7698 1.5212 4.4297 N 0 0 0 0 0 0 + -1.5277 0.5635 5.3253 C 0 0 0 0 0 0 + -0.5147 -0.2993 5.2478 N 0 0 0 0 0 0 + 0.3115 -0.1921 4.1839 C 0 0 0 0 0 0 + 0.1288 0.7572 3.1903 C 0 0 0 0 0 0 + -0.9310 1.6275 3.3873 C 0 0 0 0 0 0 + 1.4142 -1.2162 4.1047 C 0 0 0 0 0 0 + 2.5061 -0.8607 3.0977 C 0 0 0 0 0 0 + 1.9231 -0.3796 1.7602 C 0 0 0 0 0 0 + 1.0675 0.8746 2.0185 C 0 0 0 0 0 0 + 1.1462 -1.5078 1.0407 C 0 0 0 0 0 0 + 0.8891 -1.1937 -0.3785 N 0 0 0 0 0 0 + 1.8500 -1.3462 -1.3719 C 0 0 0 0 0 0 + 1.5887 -1.0177 -2.7164 C 0 0 0 0 0 0 + 2.5491 -1.1674 -3.7287 C 0 0 0 0 0 0 + 3.8094 -1.6556 -3.4185 C 0 0 0 0 0 0 + 4.1104 -1.9928 -2.1073 C 0 0 0 0 0 0 + 3.1408 -1.8386 -1.1042 C 0 0 0 0 0 0 + -1.2343 2.6216 2.4793 N 0 0 0 0 0 0 + -2.3692 0.4566 6.3889 N 0 0 0 0 0 0 + 4.9924 -1.8416 -4.6525 Cl 0 0 0 0 0 0 + -0.4635 -0.7333 -0.7148 C 0 0 0 0 0 0 + 0.9636 -2.1795 3.8370 H 0 0 0 0 0 0 + 1.8674 -1.3388 5.0956 H 0 0 0 0 0 0 + 3.1623 -1.7254 2.9433 H 0 0 0 0 0 0 + 3.1355 -0.0637 3.5161 H 0 0 0 0 0 0 + 2.7628 -0.0740 1.1237 H 0 0 0 0 0 0 + 1.7428 1.7146 2.2310 H 0 0 0 0 0 0 + 0.5167 1.1377 1.1099 H 0 0 0 0 0 0 + 0.1948 -1.6958 1.5531 H 0 0 0 0 0 0 + 1.6855 -2.4597 1.1171 H 0 0 0 0 0 0 + 0.6192 -0.6294 -3.0226 H 0 0 0 0 0 0 + 2.2939 -0.8975 -4.7509 H 0 0 0 0 0 0 + 5.0934 -2.3772 -1.8449 H 0 0 0 0 0 0 + 3.4407 -2.1201 -0.0974 H 0 0 0 0 0 0 + -0.4736 3.1199 2.0295 H 0 0 0 0 0 0 + -2.0340 3.1995 2.7205 H 0 0 0 0 0 0 + -2.2101 -0.2601 7.0812 H 0 0 0 0 0 0 + -3.1475 1.0928 6.4768 H 0 0 0 0 0 0 + -0.9498 -1.4320 -1.4042 H 0 0 0 0 0 0 + -0.4350 0.2657 -1.1634 H 0 0 0 0 0 0 + -1.1022 -0.6625 0.1724 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 27 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 +M END +> <Name> +19-14 + +> <Family> +H.1 + +> <PC_uM> +0.171000 + +> <TG_uM> +0.022000 + +> <RL_uM> +0.067000 + +> <set> +0 + +$$$$ +19-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -2.3897 1.3915 2.6341 N 0 0 0 0 0 0 + -2.5490 0.1014 2.9293 C 0 0 0 0 0 0 + -1.5466 -0.7623 3.0876 N 0 0 0 0 0 0 + -0.2893 -0.2907 2.9309 C 0 0 0 0 0 0 + -0.0226 1.0301 2.6070 C 0 0 0 0 0 0 + -1.1353 1.8497 2.4977 C 0 0 0 0 0 0 + 0.8124 -1.3068 3.0689 C 0 0 0 0 0 0 + 2.1763 -0.6800 3.3305 C 0 0 0 0 0 0 + 2.4911 0.4923 2.3927 C 0 0 0 0 0 0 + 1.3798 1.5554 2.4430 C 0 0 0 0 0 0 + 2.8977 0.0683 0.9647 C 0 0 0 0 0 0 + 1.7998 -0.4440 0.1622 N 0 0 0 0 0 0 + 1.9563 -1.0343 -1.0798 C 0 0 0 0 0 0 + 0.8125 -1.4814 -1.7592 C 0 0 0 0 0 0 + 0.9002 -2.1186 -3.0012 C 0 0 0 0 0 0 + 2.1444 -2.3319 -3.5855 C 0 0 0 0 0 0 + 3.2895 -1.9087 -2.9182 C 0 0 0 0 0 0 + 3.2000 -1.2717 -1.6758 C 0 0 0 0 0 0 + -1.0243 3.1859 2.1700 N 0 0 0 0 0 0 + -3.8174 -0.3674 3.0799 N 0 0 0 0 0 0 + 4.9881 -2.2019 -3.6998 Br 0 0 0 0 0 0 + 0.8411 -1.9163 2.1592 H 0 0 0 0 0 0 + 0.5724 -1.9875 3.8948 H 0 0 0 0 0 0 + 2.9563 -1.4477 3.2654 H 0 0 0 0 0 0 + 2.1970 -0.3076 4.3640 H 0 0 0 0 0 0 + 3.3955 0.9717 2.7965 H 0 0 0 0 0 0 + 1.5763 2.2026 3.3089 H 0 0 0 0 0 0 + 1.4429 2.1894 1.5501 H 0 0 0 0 0 0 + 3.6848 -0.6907 1.0523 H 0 0 0 0 0 0 + 3.3347 0.9341 0.4516 H 0 0 0 0 0 0 + 0.8579 -0.1473 0.4055 H 0 0 0 0 0 0 + -0.1739 -1.3355 -1.3197 H 0 0 0 0 0 0 + -0.0049 -2.4497 -3.5067 H 0 0 0 0 0 0 + 2.2081 -2.8284 -4.5509 H 0 0 0 0 0 0 + 4.1161 -0.9570 -1.1836 H 0 0 0 0 0 0 + -0.2492 3.7199 2.5483 H 0 0 0 0 0 0 + -1.9022 3.6936 2.1134 H 0 0 0 0 0 0 + -3.9667 -1.3402 3.3024 H 0 0 0 0 0 0 + -4.5993 0.2603 2.9660 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 +M END +> <Name> +19-15 + +> <Family> +H.1 + +> <PC_uM> +0.330000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.227000 + +> <set> +0 + +$$$$ +19-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -2.4158 0.2923 3.6817 N 0 0 0 0 0 0 + -2.6282 -0.9520 4.1105 C 0 0 0 0 0 0 + -1.6676 -1.8557 4.3008 N 0 0 0 0 0 0 + -0.3969 -1.4790 4.0300 C 0 0 0 0 0 0 + -0.0778 -0.2114 3.5697 C 0 0 0 0 0 0 + -1.1478 0.6595 3.4379 C 0 0 0 0 0 0 + 0.6501 -2.5475 4.1990 C 0 0 0 0 0 0 + 2.0771 -2.0112 4.2438 C 0 0 0 0 0 0 + 2.3621 -0.9391 3.1851 C 0 0 0 0 0 0 + 1.3411 0.2087 3.2926 C 0 0 0 0 0 0 + 2.5262 -1.4845 1.7452 C 0 0 0 0 0 0 + 1.3092 -2.0460 1.1614 N 0 0 0 0 0 0 + 1.6554 -1.3731 -1.2167 C 0 0 0 0 0 0 + 2.8450 -1.2321 -1.9436 C 0 0 0 0 0 0 + 2.9796 -0.1950 -2.8645 C 0 0 0 0 0 0 + 1.9554 0.7444 -3.0284 C 0 0 0 0 0 0 + 0.7495 0.6103 -2.3241 C 0 0 0 0 0 0 + 0.6066 -0.4550 -1.4282 C 0 0 0 0 0 0 + -0.9835 1.9493 2.9742 N 0 0 0 0 0 0 + -3.9098 -1.3268 4.3719 N 0 0 0 0 0 0 + 1.4990 -2.5022 -0.2201 C 0 0 0 0 0 0 + -0.2119 1.5534 -2.5821 O 0 0 0 0 0 0 + -1.3743 1.5360 -1.7551 C 0 0 0 0 0 0 + 2.1096 1.7684 -3.9340 O 0 0 0 0 0 0 + 2.7163 2.8950 -3.2912 C 0 0 0 0 0 0 + 4.1613 -0.0754 -3.5497 O 0 0 0 0 0 0 + 4.0734 -0.7787 -4.7943 C 0 0 0 0 0 0 + 0.5433 -3.2704 3.3828 H 0 0 0 0 0 0 + 0.4523 -3.0976 5.1273 H 0 0 0 0 0 0 + 2.7881 -2.8409 4.1544 H 0 0 0 0 0 0 + 2.2485 -1.5661 5.2337 H 0 0 0 0 0 0 + 3.3437 -0.5074 3.4304 H 0 0 0 0 0 0 + 1.6474 0.8580 4.1241 H 0 0 0 0 0 0 + 1.3865 0.8158 2.3801 H 0 0 0 0 0 0 + 3.3082 -2.2540 1.7569 H 0 0 0 0 0 0 + 2.8978 -0.6612 1.1230 H 0 0 0 0 0 0 + 0.5692 -1.3425 1.1669 H 0 0 0 0 0 0 + 3.6657 -1.9317 -1.7969 H 0 0 0 0 0 0 + -0.3169 -0.5991 -0.8724 H 0 0 0 0 0 0 + -0.1618 2.4703 3.2610 H 0 0 0 0 0 0 + -1.8352 2.4989 2.9140 H 0 0 0 0 0 0 + -4.0997 -2.2637 4.6952 H 0 0 0 0 0 0 + -4.6611 -0.6671 4.2361 H 0 0 0 0 0 0 + 0.6190 -3.0882 -0.5130 H 0 0 0 0 0 0 + 2.3461 -3.1971 -0.2749 H 0 0 0 0 0 0 + -1.9931 2.3940 -2.0344 H 0 0 0 0 0 0 + -1.1106 1.6450 -0.6977 H 0 0 0 0 0 0 + -1.9634 0.6297 -1.9281 H 0 0 0 0 0 0 + 2.7890 3.6995 -4.0290 H 0 0 0 0 0 0 + 3.7287 2.6569 -2.9478 H 0 0 0 0 0 0 + 2.1051 3.2544 -2.4560 H 0 0 0 0 0 0 + 5.0306 -0.6623 -5.3110 H 0 0 0 0 0 0 + 3.2888 -0.3594 -5.4334 H 0 0 0 0 0 0 + 3.9025 -1.8486 -4.6315 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 8 31 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 32 1 0 0 0 + 10 33 1 0 0 0 + 10 34 1 0 0 0 + 11 12 1 0 0 0 + 11 35 1 0 0 0 + 11 36 1 0 0 0 + 12 21 1 0 0 0 + 12 37 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 21 1 0 0 0 + 14 15 1 0 0 0 + 14 38 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 23 48 1 0 0 0 + 24 25 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 25 51 1 0 0 0 + 26 27 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 +M END +> <Name> +19-16 + +> <Family> +H.1 + +> <PC_uM> +18.500000 + +> <TG_uM> +N/A + +> <RL_uM> +12.700000 + +> <set> +0 + +$$$$ +19-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 57 59 0 0 0 0 0 0 0 0999 V2000 + -2.2366 -0.3256 5.4715 N 0 0 0 0 0 0 + -2.4707 -1.6143 5.2239 C 0 0 0 0 0 0 + -1.5972 -2.4399 4.6488 N 0 0 0 0 0 0 + -0.4006 -1.9242 4.2858 C 0 0 0 0 0 0 + -0.0709 -0.5940 4.4860 C 0 0 0 0 0 0 + -1.0374 0.1674 5.1244 C 0 0 0 0 0 0 + 0.5410 -2.8779 3.6025 C 0 0 0 0 0 0 + 1.9850 -2.3893 3.5686 C 0 0 0 0 0 0 + 2.1193 -0.9129 3.1694 C 0 0 0 0 0 0 + 1.2669 -0.0278 4.0920 C 0 0 0 0 0 0 + 1.9483 -0.6538 1.6474 C 0 0 0 0 0 0 + 0.6329 -0.9514 1.0655 N 0 0 0 0 0 0 + 1.2739 -0.8318 -1.4069 C 0 0 0 0 0 0 + 2.6478 -0.8363 -1.6866 C 0 0 0 0 0 0 + 3.1459 -0.1030 -2.7619 C 0 0 0 0 0 0 + 2.2892 0.6796 -3.5429 C 0 0 0 0 0 0 + 0.9075 0.6746 -3.3019 C 0 0 0 0 0 0 + 0.4116 -0.0829 -2.2342 C 0 0 0 0 0 0 + -0.8515 1.5110 5.3814 N 0 0 0 0 0 0 + -3.6803 -2.1236 5.5826 N 0 0 0 0 0 0 + 0.7157 -1.6339 -0.2444 C 0 0 0 0 0 0 + 0.1439 1.4321 -4.1522 O 0 0 0 0 0 0 + -1.2619 1.4604 -3.9153 C 0 0 0 0 0 0 + 2.7995 1.4017 -4.5966 O 0 0 0 0 0 0 + 3.1776 2.7083 -4.1492 C 0 0 0 0 0 0 + 4.4981 -0.1114 -2.9899 O 0 0 0 0 0 0 + 4.8255 -1.1361 -3.9352 C 0 0 0 0 0 0 + -0.2414 0.2218 1.0116 C 0 0 0 0 0 0 + 0.1752 -3.0608 2.5868 H 0 0 0 0 0 0 + 0.5100 -3.8439 4.1215 H 0 0 0 0 0 0 + 2.5772 -3.0269 2.9016 H 0 0 0 0 0 0 + 2.4165 -2.5121 4.5718 H 0 0 0 0 0 0 + 3.1655 -0.6346 3.3683 H 0 0 0 0 0 0 + 1.8284 0.1192 5.0252 H 0 0 0 0 0 0 + 1.1522 0.9637 3.6389 H 0 0 0 0 0 0 + 2.7108 -1.2848 1.1727 H 0 0 0 0 0 0 + 2.2483 0.3775 1.4180 H 0 0 0 0 0 0 + 3.3334 -1.4199 -1.0759 H 0 0 0 0 0 0 + -0.6535 -0.1096 -2.0151 H 0 0 0 0 0 0 + 0.0684 1.8315 5.6644 H 0 0 0 0 0 0 + -1.6246 1.9738 5.8501 H 0 0 0 0 0 0 + -3.8845 -3.0959 5.4060 H 0 0 0 0 0 0 + -4.3650 -1.5250 6.0197 H 0 0 0 0 0 0 + -0.2870 -1.9922 -0.5152 H 0 0 0 0 0 0 + 1.3008 -2.5572 -0.1337 H 0 0 0 0 0 0 + -1.7131 2.1108 -4.6708 H 0 0 0 0 0 0 + -1.4870 1.8856 -2.9318 H 0 0 0 0 0 0 + -1.7001 0.4635 -4.0289 H 0 0 0 0 0 0 + 3.5597 3.2586 -5.0141 H 0 0 0 0 0 0 + 3.9757 2.6555 -3.4008 H 0 0 0 0 0 0 + 2.3170 3.2566 -3.7508 H 0 0 0 0 0 0 + 5.9090 -1.1167 -4.0853 H 0 0 0 0 0 0 + 4.3451 -0.9531 -4.9024 H 0 0 0 0 0 0 + 4.5525 -2.1261 -3.5537 H 0 0 0 0 0 0 + -1.2169 -0.0437 0.5882 H 0 0 0 0 0 0 + 0.1847 1.0382 0.4187 H 0 0 0 0 0 0 + -0.4470 0.6169 2.0078 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 33 1 0 0 0 + 10 34 1 0 0 0 + 10 35 1 0 0 0 + 11 12 1 0 0 0 + 11 36 1 0 0 0 + 11 37 1 0 0 0 + 12 21 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 21 1 0 0 0 + 14 15 1 0 0 0 + 14 38 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 23 48 1 0 0 0 + 24 25 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 25 51 1 0 0 0 + 26 27 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 + 28 55 1 0 0 0 + 28 56 1 0 0 0 + 28 57 1 0 0 0 +M END +> <Name> +19-17 + +> <Family> +H.1 + +> <PC_uM> +3.100000 + +> <TG_uM> +0.330000 + +> <RL_uM> +1.630000 + +> <set> +2 + +$$$$ +19-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -3.3401 1.0118 1.7662 N 0 0 0 0 0 0 + -3.4843 -0.2849 2.0422 C 0 0 0 0 0 0 + -2.4722 -1.1395 2.1894 N 0 0 0 0 0 0 + -1.2206 -0.6474 2.0536 C 0 0 0 0 0 0 + -0.9696 0.6895 1.7879 C 0 0 0 0 0 0 + -2.0920 1.4831 1.6175 C 0 0 0 0 0 0 + -0.1003 -1.6301 2.2739 C 0 0 0 0 0 0 + 1.2517 -1.1463 1.7509 C 0 0 0 0 0 0 + 1.5106 0.2930 2.2093 C 0 0 0 0 0 0 + 0.4315 1.2181 1.6205 C 0 0 0 0 0 0 + 2.9413 0.7874 1.9229 C 0 0 0 0 0 0 + 3.2491 0.8943 0.5069 N 0 0 0 0 0 0 + 3.9421 -0.0131 -0.2719 C 0 0 0 0 0 0 + 4.3590 -1.2943 0.0420 C 0 0 0 0 0 0 + 5.0484 -2.0442 -0.9198 C 0 0 0 0 0 0 + 5.3150 -1.5112 -2.1887 C 0 0 0 0 0 0 + 4.8980 -0.2211 -2.5108 C 0 0 0 0 0 0 + 4.2247 0.5074 -1.5415 C 0 0 0 0 0 0 + -1.9943 2.8338 1.3510 N 0 0 0 0 0 0 + -4.7473 -0.7704 2.1843 N 0 0 0 0 0 0 + 3.6585 1.8884 -1.6558 C 0 0 0 0 0 0 + 3.3234 2.1914 -0.1825 C 0 0 0 0 0 0 + -0.3508 -2.5847 1.7964 H 0 0 0 0 0 0 + -0.0258 -1.8154 3.3528 H 0 0 0 0 0 0 + 1.2596 -1.2026 0.6553 H 0 0 0 0 0 0 + 2.0344 -1.8178 2.1203 H 0 0 0 0 0 0 + 1.3989 0.3088 3.3039 H 0 0 0 0 0 0 + 0.5203 2.2003 2.1004 H 0 0 0 0 0 0 + 0.5933 1.3532 0.5447 H 0 0 0 0 0 0 + 3.6663 0.1374 2.4278 H 0 0 0 0 0 0 + 3.0622 1.7748 2.3872 H 0 0 0 0 0 0 + 4.1680 -1.7298 1.0176 H 0 0 0 0 0 0 + 5.3800 -3.0534 -0.6792 H 0 0 0 0 0 0 + 5.8488 -2.1098 -2.9252 H 0 0 0 0 0 0 + 5.0961 0.1974 -3.4939 H 0 0 0 0 0 0 + -1.2580 3.1574 0.7328 H 0 0 0 0 0 0 + -2.8795 3.3211 1.2480 H 0 0 0 0 0 0 + -4.8858 -1.7478 2.3937 H 0 0 0 0 0 0 + -5.5362 -0.1500 2.0797 H 0 0 0 0 0 0 + 2.7515 1.8724 -2.2690 H 0 0 0 0 0 0 + 4.3743 2.6088 -2.0611 H 0 0 0 0 0 0 + 4.1264 2.7919 0.2647 H 0 0 0 0 0 0 + 2.3924 2.7604 -0.0952 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 27 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 21 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 +M END +> <Name> +19-18 + +> <Family> +H.1 + +> <PC_uM> +0.210000 + +> <TG_uM> +0.027000 + +> <RL_uM> +0.160000 + +> <set> +2 + +$$$$ +19-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 48 0 0 0 0 0 0 0 0999 V2000 + -1.9195 1.5492 3.0335 N 0 0 0 0 0 0 + -2.2579 0.2612 3.0926 C 0 0 0 0 0 0 + -1.3843 -0.7427 3.1580 N 0 0 0 0 0 0 + -0.0703 -0.4246 3.1556 C 0 0 0 0 0 0 + 0.3802 0.8837 3.0779 C 0 0 0 0 0 0 + -0.6117 1.8516 3.0492 C 0 0 0 0 0 0 + 0.8839 -1.5883 3.1753 C 0 0 0 0 0 0 + 2.2966 -1.2012 3.5955 C 0 0 0 0 0 0 + 2.8138 0.0560 2.8846 C 0 0 0 0 0 0 + 1.8453 1.2353 3.0812 C 0 0 0 0 0 0 + 3.2394 -0.1776 1.4180 C 0 0 0 0 0 0 + 2.1253 -0.3974 0.5100 N 0 0 0 0 0 0 + 2.2551 -0.8435 -0.8046 C 0 0 0 0 0 0 + 3.5199 -1.0778 -1.3695 C 0 0 0 0 0 0 + 3.6628 -1.5472 -2.6740 C 0 0 0 0 0 0 + 2.5370 -1.8114 -3.4436 C 0 0 0 0 0 0 + 1.2542 -1.6233 -2.9171 C 0 0 0 0 0 0 + 1.0935 -1.1478 -1.5867 C 0 0 0 0 0 0 + -0.3126 3.1963 2.9626 N 0 0 0 0 0 0 + -3.5821 -0.0519 3.0869 N 0 0 0 0 0 0 + 0.1306 -1.9151 -3.7092 C 0 0 0 0 0 0 + -1.1608 -1.7565 -3.2118 C 0 0 0 0 0 0 + -1.3446 -1.3078 -1.9123 C 0 0 0 0 0 0 + -0.2361 -1.0107 -1.1134 C 0 0 0 0 0 0 + 0.8951 -2.0472 2.1808 H 0 0 0 0 0 0 + 0.5062 -2.3507 3.8676 H 0 0 0 0 0 0 + 2.9768 -2.0454 3.4323 H 0 0 0 0 0 0 + 2.2991 -1.0091 4.6774 H 0 0 0 0 0 0 + 3.7482 0.3342 3.3946 H 0 0 0 0 0 0 + 2.0591 1.6852 4.0604 H 0 0 0 0 0 0 + 2.0514 2.0029 2.3252 H 0 0 0 0 0 0 + 3.9154 -1.0414 1.4018 H 0 0 0 0 0 0 + 3.8098 0.6937 1.0730 H 0 0 0 0 0 0 + 1.2598 0.0839 0.7321 H 0 0 0 0 0 0 + 4.4304 -0.8791 -0.8086 H 0 0 0 0 0 0 + 4.6565 -1.7054 -3.0891 H 0 0 0 0 0 0 + 2.6723 -2.1765 -4.4614 H 0 0 0 0 0 0 + 0.4901 3.5527 3.4700 H 0 0 0 0 0 0 + -1.1146 3.8191 2.9447 H 0 0 0 0 0 0 + -3.8658 -1.0193 3.1280 H 0 0 0 0 0 0 + -4.2698 0.6846 3.0356 H 0 0 0 0 0 0 + 0.2539 -2.2763 -4.7304 H 0 0 0 0 0 0 + -2.0198 -1.9890 -3.8381 H 0 0 0 0 0 0 + -2.3498 -1.1883 -1.5118 H 0 0 0 0 0 0 + -0.4346 -0.6743 -0.0981 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 29 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 1 0 0 0 + 12 34 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 2 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 22 43 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 +M END +> <Name> +19-19 + +> <Family> +H.1 + +> <PC_uM> +0.517000 + +> <TG_uM> +0.036000 + +> <RL_uM> +0.139000 + +> <set> +0 + +$$$$ +19-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 51 0 0 0 0 0 0 0 0999 V2000 + -1.2348 1.4728 5.5090 N 0 0 0 0 0 0 + -0.3428 0.7637 6.2024 C 0 0 0 0 0 0 + 0.7160 0.1566 5.6681 N 0 0 0 0 0 0 + 0.8756 0.2614 4.3278 C 0 0 0 0 0 0 + -0.0195 0.9378 3.5166 C 0 0 0 0 0 0 + -1.0525 1.5761 4.1826 C 0 0 0 0 0 0 + 2.0702 -0.4515 3.7496 C 0 0 0 0 0 0 + 2.4323 0.0394 2.3478 C 0 0 0 0 0 0 + 1.2036 0.0705 1.4275 C 0 0 0 0 0 0 + 0.1521 1.0317 2.0219 C 0 0 0 0 0 0 + 0.6288 -1.3475 1.2015 C 0 0 0 0 0 0 + 0.0861 -1.5038 -0.1634 N 0 0 0 0 0 0 + 1.0051 -1.7119 -1.2147 C 0 0 0 0 0 0 + 1.9370 -2.7611 -1.1444 C 0 0 0 0 0 0 + 2.8398 -2.9968 -2.1783 C 0 0 0 0 0 0 + 2.8219 -2.1892 -3.3115 C 0 0 0 0 0 0 + 1.9016 -1.1380 -3.4312 C 0 0 0 0 0 0 + 0.9748 -0.8938 -2.3822 C 0 0 0 0 0 0 + -2.0026 2.3151 3.5063 N 0 0 0 0 0 0 + -0.5266 0.6496 7.5468 N 0 0 0 0 0 0 + 1.8879 -0.3306 -4.5814 C 0 0 0 0 0 0 + 0.9597 0.7018 -4.7201 C 0 0 0 0 0 0 + 0.0384 0.9447 -3.7087 C 0 0 0 0 0 0 + 0.0595 0.1669 -2.5488 C 0 0 0 0 0 0 + -1.1381 -2.3006 -0.2996 C 0 0 0 0 0 0 + 1.8490 -1.5249 3.7232 H 0 0 0 0 0 0 + 2.9346 -0.3127 4.4103 H 0 0 0 0 0 0 + 3.2133 -0.6018 1.9210 H 0 0 0 0 0 0 + 2.8570 1.0501 2.4118 H 0 0 0 0 0 0 + 1.5231 0.4884 0.4632 H 0 0 0 0 0 0 + 0.4628 2.0630 1.7990 H 0 0 0 0 0 0 + -0.8118 0.8612 1.5265 H 0 0 0 0 0 0 + -0.1631 -1.5441 1.9336 H 0 0 0 0 0 0 + 1.3898 -2.1111 1.3880 H 0 0 0 0 0 0 + 1.9581 -3.4265 -0.2830 H 0 0 0 0 0 0 + 3.5511 -3.8165 -2.1028 H 0 0 0 0 0 0 + 3.5332 -2.3969 -4.1120 H 0 0 0 0 0 0 + -1.6996 2.9004 2.7321 H 0 0 0 0 0 0 + -2.7166 2.7367 4.0934 H 0 0 0 0 0 0 + 0.1171 0.0974 8.0934 H 0 0 0 0 0 0 + -1.3304 1.0813 7.9774 H 0 0 0 0 0 0 + 2.6037 -0.4967 -5.3876 H 0 0 0 0 0 0 + 0.9558 1.3165 -5.6179 H 0 0 0 0 0 0 + -0.6980 1.7377 -3.8155 H 0 0 0 0 0 0 + -0.6631 0.3917 -1.7647 H 0 0 0 0 0 0 + -1.5961 -2.1651 -1.2843 H 0 0 0 0 0 0 + -1.8799 -1.9966 0.4473 H 0 0 0 0 0 0 + -0.9295 -3.3658 -0.1526 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 30 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 2 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 22 43 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 +M END +> <Name> +19-20 + +> <Family> +H.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.047000 + +> <set> +2 + +$$$$ +20-5a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -2.1034 0.5406 2.0270 N 0 0 0 0 0 0 + -2.1137 -0.7548 2.3404 C 0 0 0 0 0 0 + -1.0308 -1.5304 2.3655 N 0 0 0 0 0 0 + 0.1505 -0.9607 2.0339 C 0 0 0 0 0 0 + 0.2603 0.3726 1.6791 C 0 0 0 0 0 0 + -0.9205 1.0975 1.7231 C 0 0 0 0 0 0 + 1.3367 -1.8844 2.0258 C 0 0 0 0 0 0 + 2.6874 -1.1771 1.9767 C 0 0 0 0 0 0 + 2.7305 0.0332 1.0375 C 0 0 0 0 0 0 + 1.5801 1.0075 1.3403 C 0 0 0 0 0 0 + 2.9163 -0.2981 -0.4628 C 0 0 0 0 0 0 + 1.8465 -1.0816 -1.1812 C 0 0 0 0 0 0 + 0.6818 -0.4557 -1.6452 C 0 0 0 0 0 0 + -0.2983 -1.1870 -2.3194 C 0 0 0 0 0 0 + -0.1196 -2.5493 -2.5491 C 0 0 0 0 0 0 + 1.0418 -3.1804 -2.1096 C 0 0 0 0 0 0 + 2.0215 -2.4503 -1.4337 C 0 0 0 0 0 0 + -0.9644 2.4369 1.3911 N 0 0 0 0 0 0 + -3.3070 -1.3236 2.6638 N 0 0 0 0 0 0 + 1.2329 -2.5666 1.1780 H 0 0 0 0 0 0 + 1.3045 -2.5112 2.9258 H 0 0 0 0 0 0 + 3.4758 -1.8954 1.7224 H 0 0 0 0 0 0 + 2.9184 -0.8211 2.9907 H 0 0 0 0 0 0 + 3.6519 0.5790 1.2931 H 0 0 0 0 0 0 + 1.8701 1.6080 2.2138 H 0 0 0 0 0 0 + 1.4682 1.7076 0.5041 H 0 0 0 0 0 0 + 3.8699 -0.8330 -0.5749 H 0 0 0 0 0 0 + 3.0663 0.6416 -1.0129 H 0 0 0 0 0 0 + 0.5269 0.6109 -1.4895 H 0 0 0 0 0 0 + -1.2016 -0.6902 -2.6689 H 0 0 0 0 0 0 + -0.8836 -3.1183 -3.0755 H 0 0 0 0 0 0 + 1.1864 -4.2436 -2.2932 H 0 0 0 0 0 0 + 2.9232 -2.9617 -1.0983 H 0 0 0 0 0 0 + -0.1932 3.0346 1.6685 H 0 0 0 0 0 0 + -1.8810 2.8695 1.4547 H 0 0 0 0 0 0 + -3.3438 -2.3025 2.9053 H 0 0 0 0 0 0 + -4.1463 -0.7637 2.6545 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 20 1 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 24 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 +M END +> <Name> +20-5a + +> <Family> +H.1 + +> <PC_uM> +0.290000 + +> <TG_uM> +0.032000 + +> <RL_uM> +0.180000 + +> <set> +1 + +$$$$ +20-5b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -2.0515 0.3627 2.6262 N 0 0 0 0 0 0 + -1.9797 -0.9553 2.8122 C 0 0 0 0 0 0 + -0.8691 -1.6760 2.6632 N 0 0 0 0 0 0 + 0.2511 -1.0202 2.2832 C 0 0 0 0 0 0 + 0.2731 0.3445 2.0509 C 0 0 0 0 0 0 + -0.9264 1.0032 2.2715 C 0 0 0 0 0 0 + 1.4694 -1.8778 2.0777 C 0 0 0 0 0 0 + 2.7757 -1.0939 2.0092 C 0 0 0 0 0 0 + 2.6876 0.1848 1.1698 C 0 0 0 0 0 0 + 1.5286 1.0721 1.6559 C 0 0 0 0 0 0 + 2.7605 -0.0122 -0.3670 C 0 0 0 0 0 0 + 1.6732 -0.7896 -1.0792 C 0 0 0 0 0 0 + 0.4369 -0.1609 -1.3162 C 0 0 0 0 0 0 + -0.6003 -0.8235 -1.9727 C 0 0 0 0 0 0 + -0.4151 -2.1239 -2.4230 C 0 0 0 0 0 0 + 0.8107 -2.7567 -2.2254 C 0 0 0 0 0 0 + 1.8651 -2.1042 -1.5612 C 0 0 0 0 0 0 + -1.0557 2.3635 2.0748 N 0 0 0 0 0 0 + -3.1129 -1.6094 3.1862 N 0 0 0 0 0 0 + 3.1747 -2.8338 -1.4166 C 0 0 0 0 0 0 + 1.3259 -2.4643 1.1664 H 0 0 0 0 0 0 + 1.5386 -2.6007 2.9001 H 0 0 0 0 0 0 + 3.5866 -1.7393 1.6548 H 0 0 0 0 0 0 + 3.0506 -0.8043 3.0334 H 0 0 0 0 0 0 + 3.6029 0.7541 1.3948 H 0 0 0 0 0 0 + 1.8712 1.6085 2.5520 H 0 0 0 0 0 0 + 1.3133 1.8368 0.9007 H 0 0 0 0 0 0 + 3.7371 -0.4537 -0.5993 H 0 0 0 0 0 0 + 2.8075 0.9811 -0.8369 H 0 0 0 0 0 0 + 0.2693 0.8661 -0.9946 H 0 0 0 0 0 0 + -1.5506 -0.3187 -2.1364 H 0 0 0 0 0 0 + -1.2203 -2.6438 -2.9385 H 0 0 0 0 0 0 + 0.9410 -3.7714 -2.6014 H 0 0 0 0 0 0 + -0.2864 2.9706 2.3368 H 0 0 0 0 0 0 + -1.9789 2.7430 2.2626 H 0 0 0 0 0 0 + -3.0871 -2.6072 3.3339 H 0 0 0 0 0 0 + -3.9710 -1.0929 3.3082 H 0 0 0 0 0 0 + 3.1043 -3.8633 -1.7842 H 0 0 0 0 0 0 + 3.4742 -2.8890 -0.3672 H 0 0 0 0 0 0 + 3.9538 -2.3299 -1.9972 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 21 1 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 25 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 31 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 20 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 +M END +> <Name> +20-5b + +> <Family> +H.1 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.110000 + +> <set> +2 + +$$$$ +20-5c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -2.0620 0.9583 2.8272 N 0 0 0 0 0 0 + -2.1094 -0.3662 2.9681 C 0 0 0 0 0 0 + -1.0575 -1.1736 2.8399 N 0 0 0 0 0 0 + 0.1299 -0.6043 2.5302 C 0 0 0 0 0 0 + 0.2765 0.7599 2.3484 C 0 0 0 0 0 0 + -0.8722 1.5112 2.5432 C 0 0 0 0 0 0 + 1.2777 -1.5574 2.3447 C 0 0 0 0 0 0 + 2.6518 -0.8952 2.3245 C 0 0 0 0 0 0 + 2.7021 0.4274 1.5516 C 0 0 0 0 0 0 + 1.6044 1.3902 2.0338 C 0 0 0 0 0 0 + 2.8108 0.2928 0.0137 C 0 0 0 0 0 0 + 1.6811 -0.3528 -0.7490 C 0 0 0 0 0 0 + 0.5268 0.3692 -1.0752 C 0 0 0 0 0 0 + -0.5052 -0.2318 -1.7966 C 0 0 0 0 0 0 + -0.3927 -1.5593 -2.2077 C 0 0 0 0 0 0 + 0.7520 -2.2995 -1.8961 C 0 0 0 0 0 0 + 1.7901 -1.6838 -1.1828 C 0 0 0 0 0 0 + -0.8780 2.8835 2.3924 N 0 0 0 0 0 0 + -3.3091 -0.9332 3.2701 N 0 0 0 0 0 0 + 0.8943 -3.7163 -2.3708 C 0 0 0 0 0 0 + 1.1109 -2.1176 1.4209 H 0 0 0 0 0 0 + 1.2596 -2.2966 3.1555 H 0 0 0 0 0 0 + 3.3997 -1.5989 1.9405 H 0 0 0 0 0 0 + 2.9399 -0.6852 3.3642 H 0 0 0 0 0 0 + 3.6541 0.9035 1.8329 H 0 0 0 0 0 0 + 1.9545 1.8594 2.9638 H 0 0 0 0 0 0 + 1.4844 2.1985 1.3029 H 0 0 0 0 0 0 + 3.7373 -0.2534 -0.2130 H 0 0 0 0 0 0 + 2.9735 1.2918 -0.4147 H 0 0 0 0 0 0 + 0.4223 1.4113 -0.7772 H 0 0 0 0 0 0 + -1.3980 0.3398 -2.0442 H 0 0 0 0 0 0 + -1.2042 -2.0110 -2.7767 H 0 0 0 0 0 0 + 2.6923 -2.2522 -0.9552 H 0 0 0 0 0 0 + -0.0729 3.4133 2.7088 H 0 0 0 0 0 0 + -1.7734 3.3339 2.5560 H 0 0 0 0 0 0 + -3.3740 -1.9339 3.3815 H 0 0 0 0 0 0 + -4.1259 -0.3497 3.3732 H 0 0 0 0 0 0 + 1.4911 -4.3051 -1.6662 H 0 0 0 0 0 0 + 1.3810 -3.7352 -3.3507 H 0 0 0 0 0 0 + -0.0840 -4.2017 -2.4520 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 21 1 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 25 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 31 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 +M END +> <Name> +20-5c + +> <Family> +H.1 + +> <PC_uM> +0.340000 + +> <TG_uM> +0.036000 + +> <RL_uM> +0.110000 + +> <set> +0 + +$$$$ +20-5d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -2.0072 0.0963 3.2532 N 0 0 0 0 0 0 + -1.9149 -1.2309 3.1734 C 0 0 0 0 0 0 + -0.8032 -1.8886 2.8472 N 0 0 0 0 0 0 + 0.2952 -1.1519 2.5634 C 0 0 0 0 0 0 + 0.2935 0.2316 2.6018 C 0 0 0 0 0 0 + -0.9030 0.8132 2.9915 C 0 0 0 0 0 0 + 1.5116 -1.9340 2.1524 C 0 0 0 0 0 0 + 2.8068 -1.1282 2.1278 C 0 0 0 0 0 0 + 2.6545 0.2960 1.5833 C 0 0 0 0 0 0 + 1.5251 1.0428 2.3122 C 0 0 0 0 0 0 + 2.6203 0.4237 0.0403 C 0 0 0 0 0 0 + 1.4796 -0.2078 -0.7281 C 0 0 0 0 0 0 + 0.2619 0.4867 -0.8357 C 0 0 0 0 0 0 + -0.8114 -0.0548 -1.5405 C 0 0 0 0 0 0 + -0.6783 -1.2927 -2.1584 C 0 0 0 0 0 0 + 0.5291 -1.9900 -2.0775 C 0 0 0 0 0 0 + 1.6127 -1.4565 -1.3700 C 0 0 0 0 0 0 + -1.0531 2.1832 3.0728 N 0 0 0 0 0 0 + -3.0264 -1.9657 3.4502 N 0 0 0 0 0 0 + 2.8301 -2.0739 -1.2407 O 0 0 0 0 0 0 + 2.9875 -3.3514 -1.8538 C 0 0 0 0 0 0 + 1.3177 -2.3742 1.1711 H 0 0 0 0 0 0 + 1.6399 -2.7776 2.8424 H 0 0 0 0 0 0 + 3.5789 -1.6767 1.5758 H 0 0 0 0 0 0 + 3.1735 -1.0514 3.1612 H 0 0 0 0 0 0 + 3.5802 0.8234 1.8609 H 0 0 0 0 0 0 + 1.9144 1.3774 3.2838 H 0 0 0 0 0 0 + 1.2690 1.9487 1.7507 H 0 0 0 0 0 0 + 3.5739 0.0491 -0.3546 H 0 0 0 0 0 0 + 2.6369 1.4929 -0.2162 H 0 0 0 0 0 0 + 0.1405 1.4640 -0.3700 H 0 0 0 0 0 0 + -1.7498 0.4923 -1.6091 H 0 0 0 0 0 0 + -1.5146 -1.7176 -2.7108 H 0 0 0 0 0 0 + 0.5871 -2.9510 -2.5816 H 0 0 0 0 0 0 + -0.2804 2.7394 3.4229 H 0 0 0 0 0 0 + -1.9719 2.5019 3.3651 H 0 0 0 0 0 0 + -2.9849 -2.9723 3.3961 H 0 0 0 0 0 0 + -3.8851 -1.4984 3.7000 H 0 0 0 0 0 0 + 4.0047 -3.6965 -1.6449 H 0 0 0 0 0 0 + 2.8756 -3.2828 -2.9407 H 0 0 0 0 0 0 + 2.2934 -4.0818 -1.4254 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 34 1 0 0 0 + 17 20 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 +M END +> <Name> +20-5d + +> <Family> +H.1 + +> <PC_uM> +0.450000 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.120000 + +> <set> +1 + +$$$$ +20-5e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -2.0148 1.3858 2.9620 N 0 0 0 0 0 0 + -2.1046 0.0670 3.1321 C 0 0 0 0 0 0 + -1.0826 -0.7782 3.0051 N 0 0 0 0 0 0 + 0.1183 -0.2561 2.6660 C 0 0 0 0 0 0 + 0.3075 1.0981 2.4517 C 0 0 0 0 0 0 + -0.8119 1.8919 2.6480 C 0 0 0 0 0 0 + 1.2307 -1.2513 2.4861 C 0 0 0 0 0 0 + 2.6254 -0.6364 2.4255 C 0 0 0 0 0 0 + 2.7054 0.6659 1.6214 C 0 0 0 0 0 0 + 1.6502 1.6760 2.1015 C 0 0 0 0 0 0 + 2.7797 0.4931 0.0852 C 0 0 0 0 0 0 + 1.6143 -0.1295 -0.6412 C 0 0 0 0 0 0 + 0.4791 0.6217 -0.9627 C 0 0 0 0 0 0 + -0.5864 0.0341 -1.6452 C 0 0 0 0 0 0 + -0.5278 -1.3084 -2.0268 C 0 0 0 0 0 0 + 0.6024 -2.0683 -1.7309 C 0 0 0 0 0 0 + 1.6675 -1.4731 -1.0455 C 0 0 0 0 0 0 + -0.7736 3.2602 2.4680 N 0 0 0 0 0 0 + -3.3176 -0.4526 3.4644 N 0 0 0 0 0 0 + 0.7912 -3.3852 -2.0503 O 0 0 0 0 0 0 + -0.2742 -4.0365 -2.7405 C 0 0 0 0 0 0 + 1.0293 -1.8288 1.5800 H 0 0 0 0 0 0 + 1.2023 -1.9687 3.3159 H 0 0 0 0 0 0 + 3.3419 -1.3737 2.0447 H 0 0 0 0 0 0 + 2.9398 -0.4128 3.4547 H 0 0 0 0 0 0 + 3.6782 1.1156 1.8739 H 0 0 0 0 0 0 + 2.0326 2.1522 3.0152 H 0 0 0 0 0 0 + 1.5449 2.4724 1.3554 H 0 0 0 0 0 0 + 3.6823 -0.0898 -0.1461 H 0 0 0 0 0 0 + 2.9682 1.4762 -0.3690 H 0 0 0 0 0 0 + 0.4132 1.6736 -0.6889 H 0 0 0 0 0 0 + -1.4678 0.6269 -1.8848 H 0 0 0 0 0 0 + -1.3804 -1.7237 -2.5568 H 0 0 0 0 0 0 + 2.5493 -2.0714 -0.8174 H 0 0 0 0 0 0 + 0.0538 3.7685 2.7613 H 0 0 0 0 0 0 + -1.6507 3.7440 2.6355 H 0 0 0 0 0 0 + -3.4137 -1.4479 3.5994 H 0 0 0 0 0 0 + -4.1122 0.1604 3.5693 H 0 0 0 0 0 0 + 0.0279 -5.0736 -2.9150 H 0 0 0 0 0 0 + -0.4531 -3.5719 -3.7157 H 0 0 0 0 0 0 + -1.1852 -4.0517 -2.1333 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 +M END +> <Name> +20-5e + +> <Family> +H.1 + +> <PC_uM> +0.270000 + +> <TG_uM> +0.021000 + +> <RL_uM> +0.110000 + +> <set> +2 + +$$$$ +20-5f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -2.0791 1.3272 2.0340 N 0 0 0 0 0 0 + -1.9339 0.1125 2.5629 C 0 0 0 0 0 0 + -0.7677 -0.5204 2.6825 N 0 0 0 0 0 0 + 0.3341 0.1119 2.2176 C 0 0 0 0 0 0 + 0.2822 1.3670 1.6363 C 0 0 0 0 0 0 + -0.9738 1.9522 1.5986 C 0 0 0 0 0 0 + 1.6190 -0.6616 2.3248 C 0 0 0 0 0 0 + 2.8787 0.1632 2.0800 C 0 0 0 0 0 0 + 2.7529 1.1852 0.9448 C 0 0 0 0 0 0 + 1.5138 2.0737 1.1429 C 0 0 0 0 0 0 + 2.9146 0.6122 -0.4841 C 0 0 0 0 0 0 + 1.8959 -0.3729 -0.9993 C 0 0 0 0 0 0 + 0.6643 0.0597 -1.5057 C 0 0 0 0 0 0 + -0.2788 -0.8573 -1.9850 C 0 0 0 0 0 0 + 0.0030 -2.2223 -1.9780 C 0 0 0 0 0 0 + 1.2392 -2.6582 -1.4975 C 0 0 0 0 0 0 + 2.1802 -1.7437 -1.0160 C 0 0 0 0 0 0 + -1.1784 3.2000 1.0445 N 0 0 0 0 0 0 + -3.0481 -0.5231 3.0170 N 0 0 0 0 0 0 + -0.8284 -3.2170 -2.4137 O 0 0 0 0 0 0 + -2.1208 -2.8176 -2.8677 C 0 0 0 0 0 0 + 1.5727 -1.5001 1.6248 H 0 0 0 0 0 0 + 1.6826 -1.1058 3.3262 H 0 0 0 0 0 0 + 3.7336 -0.5023 1.9119 H 0 0 0 0 0 0 + 3.1035 0.7162 3.0030 H 0 0 0 0 0 0 + 3.6178 1.8583 1.0494 H 0 0 0 0 0 0 + 1.7609 2.8342 1.8967 H 0 0 0 0 0 0 + 1.3039 2.6136 0.2122 H 0 0 0 0 0 0 + 3.9092 0.1497 -0.5533 H 0 0 0 0 0 0 + 2.9546 1.4505 -1.1939 H 0 0 0 0 0 0 + 0.4219 1.1213 -1.5350 H 0 0 0 0 0 0 + -1.2208 -0.4652 -2.3587 H 0 0 0 0 0 0 + 1.4781 -3.7204 -1.4924 H 0 0 0 0 0 0 + 3.1351 -2.1147 -0.6455 H 0 0 0 0 0 0 + -0.4780 3.9194 1.1887 H 0 0 0 0 0 0 + -2.1381 3.5316 1.0660 H 0 0 0 0 0 0 + -2.9669 -1.4433 3.4228 H 0 0 0 0 0 0 + -3.9470 -0.0712 2.9416 H 0 0 0 0 0 0 + -2.0455 -2.1784 -3.7535 H 0 0 0 0 0 0 + -2.6850 -2.3259 -2.0683 H 0 0 0 0 0 0 + -2.6665 -3.7218 -3.1540 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 +M END +> <Name> +20-5f + +> <Family> +H.1 + +> <PC_uM> +0.440000 + +> <TG_uM> +0.050000 + +> <RL_uM> +0.077000 + +> <set> +0 + +$$$$ +20-5g + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -2.0551 1.0135 2.9056 N 0 0 0 0 0 0 + -2.0990 -0.3124 3.0334 C 0 0 0 0 0 0 + -1.0441 -1.1155 2.9010 N 0 0 0 0 0 0 + 0.1426 -0.5396 2.6011 C 0 0 0 0 0 0 + 0.2850 0.8266 2.4311 C 0 0 0 0 0 0 + -0.8664 1.5728 2.6300 C 0 0 0 0 0 0 + 1.2942 -1.4876 2.4119 C 0 0 0 0 0 0 + 2.6659 -0.8207 2.3903 C 0 0 0 0 0 0 + 2.7087 0.5072 1.6264 C 0 0 0 0 0 0 + 1.6113 1.4631 2.1226 C 0 0 0 0 0 0 + 2.8080 0.3832 0.0871 C 0 0 0 0 0 0 + 1.6743 -0.2592 -0.6731 C 0 0 0 0 0 0 + 0.5158 0.4631 -0.9838 C 0 0 0 0 0 0 + -0.5221 -0.1324 -1.7009 C 0 0 0 0 0 0 + -0.4106 -1.4558 -2.1268 C 0 0 0 0 0 0 + 0.7413 -2.2000 -1.8379 C 0 0 0 0 0 0 + 1.7827 -1.5861 -1.1208 C 0 0 0 0 0 0 + -0.8759 2.9464 2.4917 N 0 0 0 0 0 0 + -3.2981 -0.8860 3.3246 N 0 0 0 0 0 0 + 0.8813 -3.6215 -2.3202 C 0 0 0 0 0 0 + 1.5735 -4.4236 -1.4544 F 0 0 0 0 0 0 + 1.5451 -3.7134 -3.5121 F 0 0 0 0 0 0 + -0.3137 -4.2572 -2.5187 F 0 0 0 0 0 0 + 1.1283 -2.0464 1.4870 H 0 0 0 0 0 0 + 1.2800 -2.2288 3.2208 H 0 0 0 0 0 0 + 3.4145 -1.5194 1.9987 H 0 0 0 0 0 0 + 2.9578 -0.6169 3.4302 H 0 0 0 0 0 0 + 3.6612 0.9838 1.9054 H 0 0 0 0 0 0 + 1.9624 1.9216 3.0576 H 0 0 0 0 0 0 + 1.4893 2.2797 1.4014 H 0 0 0 0 0 0 + 3.7336 -0.1603 -0.1491 H 0 0 0 0 0 0 + 2.9664 1.3854 -0.3357 H 0 0 0 0 0 0 + 0.4119 1.5025 -0.6756 H 0 0 0 0 0 0 + -1.4187 0.4400 -1.9333 H 0 0 0 0 0 0 + -1.2283 -1.9034 -2.6911 H 0 0 0 0 0 0 + 2.6877 -2.1558 -0.9043 H 0 0 0 0 0 0 + -0.0734 3.4757 2.8155 H 0 0 0 0 0 0 + -1.7733 3.3923 2.6570 H 0 0 0 0 0 0 + -3.3605 -1.8879 3.4259 H 0 0 0 0 0 0 + -4.1172 -0.3059 3.4289 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 28 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 35 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 36 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 20 23 1 0 0 0 +M END +> <Name> +20-5g + +> <Family> +H.1 + +> <PC_uM> +0.400000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.190000 + +> <set> +0 + +$$$$ +20-5h + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -2.0040 1.4387 3.0634 N 0 0 0 0 0 0 + -2.0925 0.1197 3.2329 C 0 0 0 0 0 0 + -1.0707 -0.7250 3.1011 N 0 0 0 0 0 0 + 0.1287 -0.2021 2.7584 C 0 0 0 0 0 0 + 0.3165 1.1523 2.5444 C 0 0 0 0 0 0 + -0.8025 1.9456 2.7449 C 0 0 0 0 0 0 + 1.2406 -1.1970 2.5734 C 0 0 0 0 0 0 + 2.6347 -0.5818 2.5035 C 0 0 0 0 0 0 + 2.7089 0.7208 1.6996 C 0 0 0 0 0 0 + 1.6580 1.7305 2.1898 C 0 0 0 0 0 0 + 2.7693 0.5485 0.1629 C 0 0 0 0 0 0 + 1.5930 -0.0643 -0.5543 C 0 0 0 0 0 0 + 0.4613 0.6959 -0.8643 C 0 0 0 0 0 0 + -0.6146 0.1175 -1.5372 C 0 0 0 0 0 0 + -0.5709 -1.2246 -1.9231 C 0 0 0 0 0 0 + 0.5557 -1.9950 -1.6413 C 0 0 0 0 0 0 + 1.6315 -1.4070 -0.9624 C 0 0 0 0 0 0 + -0.7660 3.3137 2.5640 N 0 0 0 0 0 0 + -3.3040 -0.4006 3.5696 N 0 0 0 0 0 0 + -0.3029 -3.9713 -2.6606 C 0 0 0 0 0 0 + 0.0742 -5.2546 -2.8881 F 0 0 0 0 0 0 + -0.5394 -3.3901 -3.8599 F 0 0 0 0 0 0 + -1.4438 -3.9974 -1.9329 F 0 0 0 0 0 0 + 0.7408 -3.3093 -1.9617 O 0 0 0 0 0 0 + 1.0345 -1.7759 1.6693 H 0 0 0 0 0 0 + 1.2174 -1.9133 3.4042 H 0 0 0 0 0 0 + 3.3488 -1.3187 2.1174 H 0 0 0 0 0 0 + 2.9562 -0.3586 3.5306 H 0 0 0 0 0 0 + 3.6841 1.1695 1.9441 H 0 0 0 0 0 0 + 2.0457 2.2022 3.1036 H 0 0 0 0 0 0 + 1.5503 2.5303 1.4478 H 0 0 0 0 0 0 + 3.6656 -0.0408 -0.0764 H 0 0 0 0 0 0 + 2.9611 1.5307 -0.2919 H 0 0 0 0 0 0 + 0.4057 1.7478 -0.5885 H 0 0 0 0 0 0 + -1.4936 0.7182 -1.7665 H 0 0 0 0 0 0 + -1.4372 -1.6228 -2.4448 H 0 0 0 0 0 0 + 2.5125 -2.0105 -0.7429 H 0 0 0 0 0 0 + 0.0624 3.8229 2.8532 H 0 0 0 0 0 0 + -1.6426 3.7972 2.7346 H 0 0 0 0 0 0 + -3.3988 -1.3958 3.7061 H 0 0 0 0 0 0 + -4.0980 0.2122 3.6798 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 29 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 36 1 0 0 0 + 16 17 2 0 0 0 + 16 24 1 0 0 0 + 17 37 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 20 23 1 0 0 0 + 20 24 1 0 0 0 +M END +> <Name> +20-5h + +> <Family> +H.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.079000 + +> <set> +0 + +$$$$ +20-5i + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -1.8135 0.9206 2.6364 N 0 0 0 0 0 0 + -1.7028 -0.3375 3.0612 C 0 0 0 0 0 0 + -0.5949 -1.0696 2.9587 N 0 0 0 0 0 0 + 0.4821 -0.4909 2.3800 C 0 0 0 0 0 0 + 0.4576 0.8019 1.8844 C 0 0 0 0 0 0 + -0.7439 1.4753 2.0439 C 0 0 0 0 0 0 + 1.7032 -1.3616 2.2718 C 0 0 0 0 0 0 + 2.9858 -0.6160 1.9178 C 0 0 0 0 0 0 + 2.8038 0.4927 0.8759 C 0 0 0 0 0 0 + 1.6762 1.4527 1.2905 C 0 0 0 0 0 0 + 2.7365 0.0147 -0.5953 C 0 0 0 0 0 0 + 1.5738 -0.8394 -1.0342 C 0 0 0 0 0 0 + 0.3384 -0.2663 -1.3578 C 0 0 0 0 0 0 + -0.7427 -1.0611 -1.7582 C 0 0 0 0 0 0 + -0.5993 -2.4440 -1.8560 C 0 0 0 0 0 0 + 0.6412 -3.0177 -1.5632 C 0 0 0 0 0 0 + 1.7193 -2.2252 -1.1605 C 0 0 0 0 0 0 + -0.8959 2.7972 1.6770 N 0 0 0 0 0 0 + -2.7888 -0.9117 3.6464 N 0 0 0 0 0 0 + -2.8691 -2.8316 -2.4658 C 0 0 0 0 0 0 + -3.6857 -3.8710 -2.7719 F 0 0 0 0 0 0 + -2.8794 -1.9743 -3.5130 F 0 0 0 0 0 0 + -3.3716 -2.2186 -1.3686 F 0 0 0 0 0 0 + -1.5639 -3.3361 -2.2255 O 0 0 0 0 0 0 + 1.5020 -2.1429 1.5344 H 0 0 0 0 0 0 + 1.8547 -1.8794 3.2273 H 0 0 0 0 0 0 + 3.7555 -1.3285 1.5982 H 0 0 0 0 0 0 + 3.3688 -0.1502 2.8367 H 0 0 0 0 0 0 + 3.7277 1.0905 0.9088 H 0 0 0 0 0 0 + 2.0739 2.1317 2.0574 H 0 0 0 0 0 0 + 1.4059 2.0764 0.4311 H 0 0 0 0 0 0 + 3.6675 -0.5240 -0.8210 H 0 0 0 0 0 0 + 2.7667 0.8968 -1.2504 H 0 0 0 0 0 0 + 0.2005 0.8129 -1.3032 H 0 0 0 0 0 0 + -1.6760 -0.5526 -1.9860 H 0 0 0 0 0 0 + 0.7769 -4.0954 -1.6429 H 0 0 0 0 0 0 + 2.6716 -2.7040 -0.9353 H 0 0 0 0 0 0 + -0.4527 3.1275 0.8272 H 0 0 0 0 0 0 + -1.8168 3.1888 1.8510 H 0 0 0 0 0 0 + -2.7305 -1.8614 3.9822 H 0 0 0 0 0 0 + -3.6420 -0.3823 3.7449 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 29 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 24 1 0 0 0 + 16 17 2 0 0 0 + 16 36 1 0 0 0 + 17 37 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 21 1 0 0 0 + 20 22 1 0 0 0 + 20 23 1 0 0 0 + 20 24 1 0 0 0 +M END +> <Name> +20-5i + +> <Family> +H.1 + +> <PC_uM> +0.580000 + +> <TG_uM> +0.073000 + +> <RL_uM> +0.170000 + +> <set> +1 + +$$$$ +20-5j + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -1.8395 0.0096 3.2212 N 0 0 0 0 0 0 + -1.5692 -1.2878 3.3613 C 0 0 0 0 0 0 + -0.4002 -1.8492 3.0551 N 0 0 0 0 0 0 + 0.5649 -1.0443 2.5552 C 0 0 0 0 0 0 + 0.3732 0.3121 2.3577 C 0 0 0 0 0 0 + -0.8646 0.8001 2.7461 C 0 0 0 0 0 0 + 1.8478 -1.7299 2.1743 C 0 0 0 0 0 0 + 3.0103 -0.7878 1.8752 C 0 0 0 0 0 0 + 2.6158 0.4825 1.1145 C 0 0 0 0 0 0 + 1.4575 1.2042 1.8226 C 0 0 0 0 0 0 + 2.4335 0.3203 -0.4149 C 0 0 0 0 0 0 + 1.3432 -0.5925 -0.9361 C 0 0 0 0 0 0 + 0.0231 -0.1027 -1.0176 C 0 0 0 0 0 0 + -1.0136 -0.9052 -1.4929 C 0 0 0 0 0 0 + -0.7262 -2.2012 -1.9154 C 0 0 0 0 0 0 + 0.5787 -2.6990 -1.8592 C 0 0 0 0 0 0 + 1.6192 -1.9039 -1.3723 C 0 0 0 0 0 0 + -1.2004 2.1310 2.5977 N 0 0 0 0 0 0 + -2.5482 -2.0940 3.8543 N 0 0 0 0 0 0 + 2.9242 -2.3106 -1.2771 O 0 0 0 0 0 0 + 3.2246 -3.6513 -1.6585 C 0 0 0 0 0 0 + -2.3268 -0.5415 -1.6047 O 0 0 0 0 0 0 + -2.6907 0.7247 -1.0572 C 0 0 0 0 0 0 + 1.6477 -2.3716 1.3123 H 0 0 0 0 0 0 + 2.1451 -2.4021 2.9890 H 0 0 0 0 0 0 + 3.8045 -1.3283 1.3473 H 0 0 0 0 0 0 + 3.4456 -0.4777 2.8358 H 0 0 0 0 0 0 + 3.4778 1.1625 1.1974 H 0 0 0 0 0 0 + 1.8717 1.7456 2.6845 H 0 0 0 0 0 0 + 1.0395 1.9621 1.1498 H 0 0 0 0 0 0 + 3.3973 0.0137 -0.8422 H 0 0 0 0 0 0 + 2.2642 1.3163 -0.8493 H 0 0 0 0 0 0 + -0.1679 0.9209 -0.7055 H 0 0 0 0 0 0 + -1.5226 -2.8391 -2.2956 H 0 0 0 0 0 0 + 0.7425 -3.7158 -2.2055 H 0 0 0 0 0 0 + -0.4933 2.8353 2.7785 H 0 0 0 0 0 0 + -2.1337 2.3784 2.9122 H 0 0 0 0 0 0 + -2.3704 -3.0802 3.9715 H 0 0 0 0 0 0 + -3.4444 -1.6998 4.0979 H 0 0 0 0 0 0 + 4.2953 -3.8099 -1.4982 H 0 0 0 0 0 0 + 3.0191 -3.8128 -2.7217 H 0 0 0 0 0 0 + 2.6840 -4.3693 -1.0332 H 0 0 0 0 0 0 + -3.7731 0.8373 -1.1717 H 0 0 0 0 0 0 + -2.2105 1.5415 -1.6054 H 0 0 0 0 0 0 + -2.4619 0.7728 0.0118 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 28 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 22 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 35 1 0 0 0 + 17 20 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 +M END +> <Name> +20-5j + +> <Family> +H.1 + +> <PC_uM> +0.057000 + +> <TG_uM> +0.021000 + +> <RL_uM> +0.034000 + +> <set> +0 + +$$$$ +20-5k + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -2.0185 0.9318 2.8828 N 0 0 0 0 0 0 + -1.8956 -0.3811 3.0741 C 0 0 0 0 0 0 + -0.7458 -1.0481 2.9890 N 0 0 0 0 0 0 + 0.3622 -0.3403 2.6714 C 0 0 0 0 0 0 + 0.3337 1.0243 2.4390 C 0 0 0 0 0 0 + -0.9064 1.6253 2.5902 C 0 0 0 0 0 0 + 1.6250 -1.1450 2.5359 C 0 0 0 0 0 0 + 2.9016 -0.3155 2.4442 C 0 0 0 0 0 0 + 2.7657 0.9683 1.6172 C 0 0 0 0 0 0 + 1.5771 1.8068 2.1156 C 0 0 0 0 0 0 + 2.8290 0.7759 0.0822 C 0 0 0 0 0 0 + 1.6575 0.1371 -0.6226 C 0 0 0 0 0 0 + 0.5447 0.9004 -0.9901 C 0 0 0 0 0 0 + -0.5459 0.3131 -1.6357 C 0 0 0 0 0 0 + -0.5377 -1.0512 -1.9345 C 0 0 0 0 0 0 + 0.5860 -1.8287 -1.5922 C 0 0 0 0 0 0 + 1.6774 -1.2263 -0.9518 C 0 0 0 0 0 0 + -1.0895 2.9779 2.3859 N 0 0 0 0 0 0 + -3.0157 -1.0897 3.3845 N 0 0 0 0 0 0 + 0.5208 -3.1595 -1.9294 O 0 0 0 0 0 0 + 1.5825 -3.9978 -1.4797 C 0 0 0 0 0 0 + -1.5658 -1.7171 -2.5568 O 0 0 0 0 0 0 + -2.7394 -0.9657 -2.8606 C 0 0 0 0 0 0 + 1.5300 -1.7885 1.6574 H 0 0 0 0 0 0 + 1.7092 -1.8206 3.3966 H 0 0 0 0 0 0 + 3.7233 -0.9362 2.0688 H 0 0 0 0 0 0 + 3.1859 -0.0238 3.4652 H 0 0 0 0 0 0 + 3.6657 1.5611 1.8407 H 0 0 0 0 0 0 + 1.8811 2.3088 3.0446 H 0 0 0 0 0 0 + 1.3648 2.5993 1.3898 H 0 0 0 0 0 0 + 3.7378 0.2077 -0.1602 H 0 0 0 0 0 0 + 2.9932 1.7601 -0.3797 H 0 0 0 0 0 0 + 0.5123 1.9680 -0.7758 H 0 0 0 0 0 0 + -1.3837 0.9562 -1.8912 H 0 0 0 0 0 0 + 2.5604 -1.8030 -0.6878 H 0 0 0 0 0 0 + -0.3658 3.6216 2.6873 H 0 0 0 0 0 0 + -2.0387 3.3127 2.5210 H 0 0 0 0 0 0 + -2.9477 -2.0833 3.5471 H 0 0 0 0 0 0 + -3.9006 -0.6121 3.4710 H 0 0 0 0 0 0 + 1.3455 -5.0234 -1.7789 H 0 0 0 0 0 0 + 1.6651 -3.9798 -0.3880 H 0 0 0 0 0 0 + 2.5284 -3.7224 -1.9574 H 0 0 0 0 0 0 + -3.1923 -0.5540 -1.9525 H 0 0 0 0 0 0 + -3.4638 -1.6490 -3.3140 H 0 0 0 0 0 0 + -2.5221 -0.1792 -3.5905 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 28 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 +M END +> <Name> +20-5k + +> <Family> +H.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.063000 + +> <set> +1 + +$$$$ +20-5l + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -1.7747 0.8342 3.7903 N 0 0 0 0 0 0 + -1.5925 -0.4804 3.9111 C 0 0 0 0 0 0 + -0.4852 -1.1224 3.5415 N 0 0 0 0 0 0 + 0.5091 -0.3857 2.9956 C 0 0 0 0 0 0 + 0.4063 0.9822 2.8129 C 0 0 0 0 0 0 + -0.7709 1.5555 3.2677 C 0 0 0 0 0 0 + 1.7172 -1.1596 2.5458 C 0 0 0 0 0 0 + 2.9302 -0.3014 2.1993 C 0 0 0 0 0 0 + 2.5944 1.0002 1.4635 C 0 0 0 0 0 0 + 1.5220 1.7980 2.2230 C 0 0 0 0 0 0 + 2.3351 0.8573 -0.0557 C 0 0 0 0 0 0 + 1.1645 0.0270 -0.5272 C 0 0 0 0 0 0 + -0.1346 0.5604 -0.5368 C 0 0 0 0 0 0 + -1.2178 -0.2028 -0.9782 C 0 0 0 0 0 0 + -0.9808 -1.5034 -1.4536 C 0 0 0 0 0 0 + 0.3084 -2.0615 -1.4469 C 0 0 0 0 0 0 + 1.3754 -1.2824 -0.9942 C 0 0 0 0 0 0 + -1.0172 2.9081 3.1402 N 0 0 0 0 0 0 + -2.6008 -1.2174 4.4512 N 0 0 0 0 0 0 + 0.4122 -3.3523 -1.8977 O 0 0 0 0 0 0 + 1.7027 -3.9571 -1.8511 C 0 0 0 0 0 0 + -2.0468 -2.2736 -1.8701 O 0 0 0 0 0 0 + -2.2550 -2.0919 -3.2753 C 0 0 0 0 0 0 + -2.5212 0.2228 -1.0017 O 0 0 0 0 0 0 + -2.8073 1.4718 -0.3761 C 0 0 0 0 0 0 + 1.4293 -1.7728 1.6876 H 0 0 0 0 0 0 + 2.0026 -1.8623 3.3387 H 0 0 0 0 0 0 + 3.6566 -0.8942 1.6309 H 0 0 0 0 0 0 + 3.4309 -0.0320 3.1401 H 0 0 0 0 0 0 + 3.5057 1.6161 1.5098 H 0 0 0 0 0 0 + 2.0124 2.3109 3.0620 H 0 0 0 0 0 0 + 1.1237 2.5816 1.5677 H 0 0 0 0 0 0 + 3.2494 0.4598 -0.5184 H 0 0 0 0 0 0 + 2.2271 1.8615 -0.4893 H 0 0 0 0 0 0 + -0.2743 1.5834 -0.1971 H 0 0 0 0 0 0 + 2.3905 -1.6724 -0.9858 H 0 0 0 0 0 0 + -0.2522 3.5586 3.2846 H 0 0 0 0 0 0 + -1.9122 3.2206 3.5041 H 0 0 0 0 0 0 + -2.4876 -2.2140 4.5595 H 0 0 0 0 0 0 + -3.4514 -0.7610 4.7446 H 0 0 0 0 0 0 + 1.6016 -4.9838 -2.2155 H 0 0 0 0 0 0 + 2.0800 -4.0034 -0.8242 H 0 0 0 0 0 0 + 2.4042 -3.4367 -2.5112 H 0 0 0 0 0 0 + -2.5021 -1.0507 -3.5092 H 0 0 0 0 0 0 + -3.1044 -2.7159 -3.5690 H 0 0 0 0 0 0 + -1.3814 -2.4148 -3.8518 H 0 0 0 0 0 0 + -2.5123 1.4634 0.6775 H 0 0 0 0 0 0 + -3.8902 1.6231 -0.4172 H 0 0 0 0 0 0 + -2.3352 2.2982 -0.9169 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 30 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 24 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 36 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 23 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 24 25 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 +M END +> <Name> +20-5l + +> <Family> +H.1 + +> <PC_uM> +0.091000 + +> <TG_uM> +0.024000 + +> <RL_uM> +0.038000 + +> <set> +0 + +$$$$ +20-5m + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -2.0787 0.6320 2.2711 N 0 0 0 0 0 0 + -2.0791 -0.6682 2.5641 C 0 0 0 0 0 0 + -0.9878 -1.4319 2.5946 N 0 0 0 0 0 0 + 0.1919 -0.8439 2.2919 C 0 0 0 0 0 0 + 0.2913 0.4953 1.9562 C 0 0 0 0 0 0 + -0.8978 1.2067 1.9937 C 0 0 0 0 0 0 + 1.3880 -1.7549 2.2918 C 0 0 0 0 0 0 + 2.7337 -1.0394 2.2248 C 0 0 0 0 0 0 + 2.7558 0.1813 1.2984 C 0 0 0 0 0 0 + 1.6087 1.1462 1.6397 C 0 0 0 0 0 0 + 2.9070 -0.1333 -0.2095 C 0 0 0 0 0 0 + 1.8012 -0.8765 -0.9168 C 0 0 0 0 0 0 + 0.6569 -0.2065 -1.3671 C 0 0 0 0 0 0 + -0.3627 -0.9003 -2.0241 C 0 0 0 0 0 0 + -0.2459 -2.2727 -2.2525 C 0 0 0 0 0 0 + 0.9005 -2.9504 -1.8271 C 0 0 0 0 0 0 + 1.9195 -2.2522 -1.1687 C 0 0 0 0 0 0 + -0.9519 2.5498 1.6793 N 0 0 0 0 0 0 + -3.2707 -1.2558 2.8582 N 0 0 0 0 0 0 + 1.1196 -4.6471 -2.0807 Cl 0 0 0 0 0 0 + -1.5443 -3.0704 -3.0690 Cl 0 0 0 0 0 0 + 1.2875 -2.4512 1.4550 H 0 0 0 0 0 0 + 1.3650 -2.3691 3.2009 H 0 0 0 0 0 0 + 3.5214 -1.7511 1.9505 H 0 0 0 0 0 0 + 2.9805 -0.6926 3.2382 H 0 0 0 0 0 0 + 3.6816 0.7254 1.5407 H 0 0 0 0 0 0 + 1.8997 1.7157 2.5333 H 0 0 0 0 0 0 + 1.4965 1.8745 0.8280 H 0 0 0 0 0 0 + 3.8438 -0.6906 -0.3489 H 0 0 0 0 0 0 + 3.0698 0.8110 -0.7480 H 0 0 0 0 0 0 + 0.5460 0.8661 -1.2126 H 0 0 0 0 0 0 + -1.2452 -0.3577 -2.3564 H 0 0 0 0 0 0 + 2.8102 -2.7861 -0.8404 H 0 0 0 0 0 0 + -0.1919 3.1521 1.9770 H 0 0 0 0 0 0 + -1.8742 2.9711 1.7352 H 0 0 0 0 0 0 + -3.2997 -2.2387 3.0839 H 0 0 0 0 0 0 + -4.1162 -0.7054 2.8445 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 +M END +> <Name> +20-5m + +> <Family> +H.1 + +> <PC_uM> +15.000000 + +> <TG_uM> +2.600000 + +> <RL_uM> +7.300000 + +> <set> +1 + +$$$$ +20-9a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.7926 0.2852 -0.2836 N 0 0 0 0 0 0 + -2.7679 -1.0408 -0.1456 C 0 0 0 0 0 0 + -1.6593 -1.7565 0.0400 N 0 0 0 0 0 0 + -0.4876 -1.0841 0.0828 C 0 0 0 0 0 0 + -0.4135 0.2968 -0.0244 C 0 0 0 0 0 0 + -1.6247 0.9436 -0.2105 C 0 0 0 0 0 0 + 0.7437 -1.9240 0.3044 C 0 0 0 0 0 0 + 2.0368 -1.2137 -0.0909 C 0 0 0 0 0 0 + 2.0718 0.1872 0.5287 C 0 0 0 0 0 0 + 0.9054 1.0262 -0.0241 C 0 0 0 0 0 0 + 3.4346 0.8837 0.3619 C 0 0 0 0 0 0 + 3.9184 1.0595 -1.0708 C 0 0 0 0 0 0 + -1.7012 2.3060 -0.4161 N 0 0 0 0 0 0 + -3.9510 -1.7105 -0.2012 N 0 0 0 0 0 0 + 0.6578 -2.8583 -0.2627 H 0 0 0 0 0 0 + 0.7828 -2.1901 1.3680 H 0 0 0 0 0 0 + 2.0945 -1.1486 -1.1846 H 0 0 0 0 0 0 + 2.8945 -1.8079 0.2452 H 0 0 0 0 0 0 + 1.9136 0.0746 1.6117 H 0 0 0 0 0 0 + 0.8281 1.9373 0.5811 H 0 0 0 0 0 0 + 1.1083 1.3290 -1.0577 H 0 0 0 0 0 0 + 4.1910 0.3079 0.9100 H 0 0 0 0 0 0 + 3.3920 1.8696 0.8412 H 0 0 0 0 0 0 + 4.8930 1.5591 -1.0734 H 0 0 0 0 0 0 + 3.2328 1.6757 -1.6585 H 0 0 0 0 0 0 + 4.0423 0.0969 -1.5750 H 0 0 0 0 0 0 + -1.0823 2.9179 0.1045 H 0 0 0 0 0 0 + -2.6398 2.6709 -0.5500 H 0 0 0 0 0 0 + -3.9614 -2.7147 -0.1024 H 0 0 0 0 0 0 + -4.8090 -1.1988 -0.3435 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 14 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 13 1 0 0 0 + 7 8 1 0 0 0 + 7 15 1 0 0 0 + 7 16 1 0 0 0 + 8 9 1 0 0 0 + 8 17 1 0 0 0 + 8 18 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 19 1 0 0 0 + 10 20 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 +M END +> <Name> +20-9a + +> <Family> +H.2 + +> <PC_uM> +6.900000 + +> <TG_uM> +1.100000 + +> <RL_uM> +3.000000 + +> <set> +1 + +$$$$ +20-9b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 37 0 0 0 0 0 0 0 0999 V2000 + -2.4570 0.1147 -2.0158 N 0 0 0 0 0 0 + -2.3723 -1.2148 -1.9747 C 0 0 0 0 0 0 + -1.2532 -1.8877 -1.7117 N 0 0 0 0 0 0 + -0.1351 -1.1652 -1.4757 C 0 0 0 0 0 0 + -0.1284 0.2210 -1.4679 C 0 0 0 0 0 0 + -1.3456 0.8206 -1.7519 C 0 0 0 0 0 0 + 1.1058 -1.9648 -1.1835 C 0 0 0 0 0 0 + 2.3878 -1.1520 -1.2940 C 0 0 0 0 0 0 + 2.3052 0.2262 -0.6115 C 0 0 0 0 0 0 + 1.1341 1.0137 -1.2468 C 0 0 0 0 0 0 + 2.3461 0.2544 0.9678 C 0 0 0 0 0 0 + -1.4792 2.1895 -1.8636 N 0 0 0 0 0 0 + -3.5000 -1.9347 -2.2222 N 0 0 0 0 0 0 + 3.3824 -0.7503 1.5126 C 0 0 0 0 0 0 + 0.9959 -0.0296 1.6512 C 0 0 0 0 0 0 + 2.8003 1.6633 1.4283 C 0 0 0 0 0 0 + 1.1609 -2.8050 -1.8868 H 0 0 0 0 0 0 + 1.0190 -2.4027 -0.1844 H 0 0 0 0 0 0 + 2.5932 -0.9844 -2.3615 H 0 0 0 0 0 0 + 3.2380 -1.7372 -0.9293 H 0 0 0 0 0 0 + 3.2218 0.7493 -0.9257 H 0 0 0 0 0 0 + 0.9235 1.9072 -0.6524 H 0 0 0 0 0 0 + 1.4606 1.3673 -2.2347 H 0 0 0 0 0 0 + -0.9691 2.7885 -1.2240 H 0 0 0 0 0 0 + -2.4158 2.5140 -2.0862 H 0 0 0 0 0 0 + -3.4636 -2.9428 -2.1994 H 0 0 0 0 0 0 + -4.3642 -1.4556 -2.4267 H 0 0 0 0 0 0 + 3.5204 -0.6312 2.5938 H 0 0 0 0 0 0 + 4.3599 -0.6066 1.0389 H 0 0 0 0 0 0 + 3.0681 -1.7858 1.3456 H 0 0 0 0 0 0 + 1.0927 0.0368 2.7420 H 0 0 0 0 0 0 + 0.6226 -1.0320 1.4346 H 0 0 0 0 0 0 + 0.2289 0.6950 1.3612 H 0 0 0 0 0 0 + 2.8982 1.7109 2.5194 H 0 0 0 0 0 0 + 2.0870 2.4398 1.1356 H 0 0 0 0 0 0 + 3.7755 1.9246 1.0021 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 17 1 0 0 0 + 7 18 1 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 8 20 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 21 1 0 0 0 + 10 22 1 0 0 0 + 10 23 1 0 0 0 + 11 14 1 0 0 0 + 11 15 1 0 0 0 + 11 16 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 +M END +> <Name> +20-9b + +> <Family> +H.2 + +> <PC_uM> +0.180000 + +> <TG_uM> +0.018000 + +> <RL_uM> +0.065000 + +> <set> +0 + +$$$$ +20-9c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -2.0595 0.9991 1.7001 N 0 0 0 0 0 0 + -2.2440 -0.3104 1.8700 C 0 0 0 0 0 0 + -1.2582 -1.2010 1.9759 N 0 0 0 0 0 0 + 0.0085 -0.7361 1.8971 C 0 0 0 0 0 0 + 0.3003 0.6046 1.7022 C 0 0 0 0 0 0 + -0.7961 1.4488 1.6407 C 0 0 0 0 0 0 + 1.0958 -1.7747 1.9774 C 0 0 0 0 0 0 + 2.4633 -1.1868 2.3178 C 0 0 0 0 0 0 + 2.7958 0.0243 1.4315 C 0 0 0 0 0 0 + 1.7176 1.1131 1.6248 C 0 0 0 0 0 0 + 3.0947 -0.3922 -0.0071 C 0 0 0 0 0 0 + -0.6577 2.8074 1.4421 N 0 0 0 0 0 0 + -3.5224 -0.7710 1.9407 N 0 0 0 0 0 0 + 4.3251 -1.0174 -0.2819 C 0 0 0 0 0 0 + 4.6537 -1.4280 -1.5755 C 0 0 0 0 0 0 + 3.7574 -1.2215 -2.6193 C 0 0 0 0 0 0 + 2.5348 -0.6048 -2.3678 C 0 0 0 0 0 0 + 2.2051 -0.1931 -1.0727 C 0 0 0 0 0 0 + 1.1403 -2.2998 1.0159 H 0 0 0 0 0 0 + 0.8296 -2.5192 2.7373 H 0 0 0 0 0 0 + 3.2282 -1.9678 2.2346 H 0 0 0 0 0 0 + 2.4620 -0.8646 3.3681 H 0 0 0 0 0 0 + 3.7316 0.4675 1.8032 H 0 0 0 0 0 0 + 1.9185 1.6176 2.5803 H 0 0 0 0 0 0 + 1.8124 1.8728 0.8394 H 0 0 0 0 0 0 + 0.1135 3.2913 1.8898 H 0 0 0 0 0 0 + -1.5265 3.3325 1.4097 H 0 0 0 0 0 0 + -3.6912 -1.7576 2.0682 H 0 0 0 0 0 0 + -4.2922 -0.1232 1.8633 H 0 0 0 0 0 0 + 5.0437 -1.1894 0.5198 H 0 0 0 0 0 0 + 5.6112 -1.9096 -1.7662 H 0 0 0 0 0 0 + 4.0107 -1.5407 -3.6285 H 0 0 0 0 0 0 + 1.8312 -0.4424 -3.1829 H 0 0 0 0 0 0 + 1.2381 0.2819 -0.9242 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 7 20 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 23 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 +M END +> <Name> +20-9c + +> <Family> +H.2 + +> <PC_uM> +2.200000 + +> <TG_uM> +1.300000 + +> <RL_uM> +1.900000 + +> <set> +2 + +$$$$ +20-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -2.1310 0.6654 1.4206 N 0 0 0 0 0 0 + -2.1764 -0.6113 1.8002 C 0 0 0 0 0 0 + -1.1074 -1.3970 1.9223 N 0 0 0 0 0 0 + 0.0978 -0.8586 1.6270 C 0 0 0 0 0 0 + 0.2454 0.4525 1.2094 C 0 0 0 0 0 0 + -0.9259 1.1919 1.1518 C 0 0 0 0 0 0 + 1.2689 -1.7955 1.7273 C 0 0 0 0 0 0 + 2.6283 -1.1051 1.7309 C 0 0 0 0 0 0 + 2.7484 0.0564 0.7382 C 0 0 0 0 0 0 + 1.5890 1.0537 0.9034 C 0 0 0 0 0 0 + 3.0511 -0.3445 -0.7222 C 0 0 0 0 0 0 + -0.9334 2.5110 0.7447 N 0 0 0 0 0 0 + -3.3930 -1.1492 2.0869 N 0 0 0 0 0 0 + 1.9961 -1.1129 -1.4652 C 0 0 0 0 0 0 + 0.8073 -0.6532 -1.9990 C 0 0 0 0 0 0 + 0.0737 -1.6783 -2.6630 C 0 0 0 0 0 0 + 0.7408 -2.8817 -2.6483 C 0 0 0 0 0 0 + 2.2472 -2.7680 -1.8505 S 0 0 0 0 0 0 + 1.2057 -2.5099 0.9027 H 0 0 0 0 0 0 + 1.1748 -2.3846 2.6483 H 0 0 0 0 0 0 + 3.4223 -1.8428 1.5649 H 0 0 0 0 0 0 + 2.7976 -0.7008 2.7389 H 0 0 0 0 0 0 + 3.6524 0.6092 1.0381 H 0 0 0 0 0 0 + 1.8336 1.7141 1.7471 H 0 0 0 0 0 0 + 1.5297 1.6920 0.0138 H 0 0 0 0 0 0 + 3.9947 -0.9069 -0.7326 H 0 0 0 0 0 0 + 3.2589 0.5699 -1.2956 H 0 0 0 0 0 0 + -0.1696 3.1148 1.0296 H 0 0 0 0 0 0 + -1.8459 2.9568 0.7361 H 0 0 0 0 0 0 + -3.4563 -2.1138 2.3761 H 0 0 0 0 0 0 + -4.2228 -0.5811 2.0039 H 0 0 0 0 0 0 + 0.4685 0.3739 -1.9144 H 0 0 0 0 0 0 + -0.8916 -1.5369 -3.1364 H 0 0 0 0 0 0 + 0.4196 -3.8207 -3.0814 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 7 20 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 23 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 18 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 17 34 1 0 0 0 +M END +> <Name> +20-10 + +> <Family> +H.2 + +> <PC_uM> +0.210000 + +> <TG_uM> +0.062000 + +> <RL_uM> +0.080000 + +> <set> +0 + +$$$$ +20-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -2.1592 0.9553 0.9844 N 0 0 0 0 0 0 + -2.2365 -0.2695 1.5043 C 0 0 0 0 0 0 + -1.1817 -1.0237 1.8103 N 0 0 0 0 0 0 + 0.0443 -0.5103 1.5594 C 0 0 0 0 0 0 + 0.2264 0.7456 1.0061 C 0 0 0 0 0 0 + -0.9357 1.4607 0.7618 C 0 0 0 0 0 0 + 1.2030 -1.4164 1.8712 C 0 0 0 0 0 0 + 2.5608 -0.7226 1.8843 C 0 0 0 0 0 0 + 2.7509 0.3095 0.7672 C 0 0 0 0 0 0 + 1.5921 1.3203 0.7501 C 0 0 0 0 0 0 + 3.1139 -0.2731 -0.6161 C 0 0 0 0 0 0 + -0.9087 2.7241 0.2060 N 0 0 0 0 0 0 + -3.4731 -0.7839 1.7447 N 0 0 0 0 0 0 + 2.0769 -1.0904 -1.3329 C 0 0 0 0 0 0 + 2.0963 -2.5230 -1.4230 C 0 0 0 0 0 0 + 1.0407 -3.0276 -2.1495 C 0 0 0 0 0 0 + 0.0325 -1.7888 -2.7526 S 0 0 0 0 0 0 + 1.0153 -0.5758 -2.0558 C 0 0 0 0 0 0 + 1.2033 -2.2357 1.1473 H 0 0 0 0 0 0 + 1.0379 -1.8783 2.8528 H 0 0 0 0 0 0 + 3.3619 -1.4708 1.8632 H 0 0 0 0 0 0 + 2.6625 -0.1978 2.8447 H 0 0 0 0 0 0 + 3.6454 0.8884 1.0445 H 0 0 0 0 0 0 + 1.7755 2.0571 1.5445 H 0 0 0 0 0 0 + 1.6071 1.8713 -0.1978 H 0 0 0 0 0 0 + 4.0218 -0.8818 -0.5055 H 0 0 0 0 0 0 + 3.4029 0.5567 -1.2763 H 0 0 0 0 0 0 + -0.1733 3.3648 0.4847 H 0 0 0 0 0 0 + -1.8174 3.1558 0.0668 H 0 0 0 0 0 0 + -3.5607 -1.7090 2.1381 H 0 0 0 0 0 0 + -4.2929 -0.2385 1.5245 H 0 0 0 0 0 0 + 2.8479 -3.1563 -0.9629 H 0 0 0 0 0 0 + 0.8175 -4.0668 -2.3558 H 0 0 0 0 0 0 + 0.7579 0.4662 -2.2016 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 7 20 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 23 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 18 2 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 18 34 1 0 0 0 +M END +> <Name> +20-11 + +> <Family> +H.2 + +> <PC_uM> +1.700000 + +> <TG_uM> +0.049000 + +> <RL_uM> +0.130000 + +> <set> +1 + +$$$$ +20-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -2.1323 0.5552 1.1527 N 0 0 0 0 0 0 + -2.1316 -0.6784 1.6558 C 0 0 0 0 0 0 + -1.0320 -1.3960 1.8811 N 0 0 0 0 0 0 + 0.1567 -0.8346 1.5616 C 0 0 0 0 0 0 + 0.2557 0.4317 1.0136 C 0 0 0 0 0 0 + -0.9449 1.1087 0.8611 C 0 0 0 0 0 0 + 1.3625 -1.6955 1.8107 C 0 0 0 0 0 0 + 2.7090 -1.0065 1.6199 C 0 0 0 0 0 0 + 2.7514 0.0828 0.5419 C 0 0 0 0 0 0 + 1.5789 1.0592 0.6867 C 0 0 0 0 0 0 + 3.0832 -0.3851 -0.8973 C 0 0 0 0 0 0 + -1.0001 2.3809 0.3284 N 0 0 0 0 0 0 + -3.3303 -1.2444 1.9620 N 0 0 0 0 0 0 + 2.1121 -1.1651 -1.7860 C 0 0 0 0 0 0 + 1.5822 -2.3318 -1.1533 O 0 0 0 0 0 0 + 0.3829 -2.6675 -1.8668 C 0 0 0 0 0 0 + -0.2409 -1.3453 -2.2472 C 0 0 0 0 0 0 + 0.9380 -0.4062 -2.3907 C 0 0 0 0 0 0 + 1.2987 -2.5803 1.1718 H 0 0 0 0 0 0 + 1.3118 -2.0742 2.8399 H 0 0 0 0 0 0 + 3.4921 -1.7557 1.4535 H 0 0 0 0 0 0 + 2.9634 -0.5249 2.5754 H 0 0 0 0 0 0 + 3.6417 0.6815 0.7960 H 0 0 0 0 0 0 + 1.8087 1.7421 1.5170 H 0 0 0 0 0 0 + 1.5147 1.6842 -0.2102 H 0 0 0 0 0 0 + 3.9853 -1.0075 -0.8062 H 0 0 0 0 0 0 + 3.4002 0.5004 -1.4659 H 0 0 0 0 0 0 + -0.2734 3.0448 0.5732 H 0 0 0 0 0 0 + -1.9313 2.7800 0.2572 H 0 0 0 0 0 0 + -3.3582 -2.1764 2.3473 H 0 0 0 0 0 0 + -4.1820 -0.7265 1.8057 H 0 0 0 0 0 0 + 2.7112 -1.5371 -2.6300 H 0 0 0 0 0 0 + -0.2669 -3.2755 -1.2317 H 0 0 0 0 0 0 + 0.6595 -3.2501 -2.7525 H 0 0 0 0 0 0 + -0.8920 -0.9974 -1.4391 H 0 0 0 0 0 0 + -0.8522 -1.4137 -3.1515 H 0 0 0 0 0 0 + 1.1384 -0.1901 -3.4468 H 0 0 0 0 0 0 + 0.7380 0.5566 -1.9193 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 7 20 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 23 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 18 1 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 +M END +> <Name> +20-12 + +> <Family> +H.2 + +> <PC_uM> +0.880000 + +> <TG_uM> +0.040000 + +> <RL_uM> +0.270000 + +> <set> +1 + +$$$$ +8-2a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.7270 -0.0002 0.1810 N 0 0 0 0 0 0 + -4.8258 -1.2947 0.4770 C 0 0 0 0 0 0 + -3.7936 -2.0702 0.8060 N 0 0 0 0 0 0 + -2.5754 -1.5006 0.8349 C 0 0 0 0 0 0 + -2.3324 -0.1561 0.5472 C 0 0 0 0 0 0 + -3.4962 0.5500 0.2308 C 0 0 0 0 0 0 + -1.4720 -2.2708 1.1669 C 0 0 0 0 0 0 + -0.1893 -1.7235 1.2080 C 0 0 0 0 0 0 + -0.0272 -0.3783 0.9117 C 0 0 0 0 0 0 + -1.0840 0.4069 0.5834 N 0 0 0 0 0 0 + 1.3467 0.2530 0.9287 C 0 0 0 0 0 0 + 2.2461 -0.0634 -0.6368 S 0 0 0 0 0 0 + 3.6812 0.9653 -0.3830 C 0 0 0 0 0 0 + 4.0070 1.9244 -1.3481 C 0 0 0 0 0 0 + 5.1329 2.7357 -1.1876 C 0 0 0 0 0 0 + 5.9455 2.5869 -0.0658 C 0 0 0 0 0 0 + 5.6357 1.6244 0.8932 C 0 0 0 0 0 0 + 4.5096 0.8127 0.7335 C 0 0 0 0 0 0 + -3.4317 1.8913 -0.1303 N 0 0 0 0 0 0 + -6.0591 -1.8653 0.4388 N 0 0 0 0 0 0 + -1.6049 -3.3258 1.3990 H 0 0 0 0 0 0 + 0.6617 -2.3481 1.4666 H 0 0 0 0 0 0 + 1.9163 -0.1370 1.7788 H 0 0 0 0 0 0 + 1.2418 1.3351 1.0664 H 0 0 0 0 0 0 + 3.3862 2.0544 -2.2334 H 0 0 0 0 0 0 + 5.3757 3.4832 -1.9409 H 0 0 0 0 0 0 + 6.8237 3.2180 0.0590 H 0 0 0 0 0 0 + 6.2747 1.5008 1.7660 H 0 0 0 0 0 0 + 4.3000 0.0568 1.4875 H 0 0 0 0 0 0 + -2.6763 2.4444 0.2646 H 0 0 0 0 0 0 + -4.3118 2.3624 -0.3063 H 0 0 0 0 0 0 + -6.1644 -2.8466 0.6505 H 0 0 0 0 0 0 + -6.8615 -1.3071 0.1871 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +8-2a + +> <Family> +I.1 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.130000 + +> <RL_uM> +0.520000 + +> <set> +2 + +$$$$ +8-2b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.8321 -0.3293 2.7405 N 0 0 0 0 0 0 + -5.0009 -1.4330 2.0146 C 0 0 0 0 0 0 + -4.0839 -1.9356 1.1889 N 0 0 0 0 0 0 + -2.9143 -1.2787 1.0889 C 0 0 0 0 0 0 + -2.6063 -0.1152 1.7967 C 0 0 0 0 0 0 + -3.6452 0.3026 2.6328 C 0 0 0 0 0 0 + -1.9330 -1.7620 0.2378 C 0 0 0 0 0 0 + -0.7034 -1.1160 0.1044 C 0 0 0 0 0 0 + -0.4698 0.0342 0.8435 C 0 0 0 0 0 0 + -1.4070 0.5373 1.6857 N 0 0 0 0 0 0 + 0.8543 0.7563 0.7456 C 0 0 0 0 0 0 + 2.1288 -0.0352 1.7955 S 0 0 0 0 0 0 + 3.4896 1.0888 1.4518 C 0 0 0 0 0 0 + 3.7044 2.1102 2.3891 C 0 0 0 0 0 0 + 4.7314 3.0300 2.2074 C 0 0 0 0 0 0 + 5.5557 2.9364 1.0896 C 0 0 0 0 0 0 + 5.3709 1.9208 0.1394 C 0 0 0 0 0 0 + 4.3304 0.9704 0.3085 C 0 0 0 0 0 0 + -3.5297 1.4757 3.3698 N 0 0 0 0 0 0 + -6.1863 -2.0901 2.1203 N 0 0 0 0 0 0 + 6.2193 1.8458 -0.9779 C 0 0 0 0 0 0 + 6.0618 0.8446 -1.9345 C 0 0 0 0 0 0 + 5.0546 -0.0983 -1.7848 C 0 0 0 0 0 0 + 4.2024 -0.0378 -0.6795 C 0 0 0 0 0 0 + -2.1217 -2.6655 -0.3386 H 0 0 0 0 0 0 + 0.0526 -1.5161 -0.5661 H 0 0 0 0 0 0 + 0.7224 1.7946 1.0700 H 0 0 0 0 0 0 + 1.1854 0.7770 -0.2985 H 0 0 0 0 0 0 + 3.0698 2.2011 3.2697 H 0 0 0 0 0 0 + 4.8904 3.8216 2.9374 H 0 0 0 0 0 0 + 6.3540 3.6686 0.9675 H 0 0 0 0 0 0 + -2.5961 1.7554 3.6578 H 0 0 0 0 0 0 + -4.2975 1.7057 3.9904 H 0 0 0 0 0 0 + -6.3437 -2.9304 1.5838 H 0 0 0 0 0 0 + -6.9013 -1.7370 2.7392 H 0 0 0 0 0 0 + 7.0191 2.5741 -1.1133 H 0 0 0 0 0 0 + 6.7281 0.8018 -2.7941 H 0 0 0 0 0 0 + 4.9285 -0.8854 -2.5263 H 0 0 0 0 0 0 + 3.4295 -0.8009 -0.6003 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +8-2b + +> <Family> +I.1 + +> <PC_uM> +0.470000 + +> <TG_uM> +0.049000 + +> <RL_uM> +0.160000 + +> <set> +0 + +$$$$ +8-2c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -6.2098 -0.9803 0.4772 N 0 0 0 0 0 0 + -6.1279 -2.3073 0.4014 C 0 0 0 0 0 0 + -4.9831 -2.9869 0.3502 N 0 0 0 0 0 0 + -3.8404 -2.2779 0.3755 C 0 0 0 0 0 0 + -3.7845 -0.8850 0.4557 C 0 0 0 0 0 0 + -5.0493 -0.2936 0.5154 C 0 0 0 0 0 0 + -2.6256 -2.9429 0.3200 C 0 0 0 0 0 0 + -1.4154 -2.2493 0.3441 C 0 0 0 0 0 0 + -1.4404 -0.8651 0.4278 C 0 0 0 0 0 0 + -2.6104 -0.1800 0.4833 N 0 0 0 0 0 0 + -0.1536 -0.0716 0.4452 C 0 0 0 0 0 0 + 0.5166 0.1568 -1.2452 S 0 0 0 0 0 0 + 2.0722 0.9361 -0.8499 C 0 0 0 0 0 0 + 2.1262 2.1418 -0.1486 C 0 0 0 0 0 0 + 3.3578 2.7378 0.1374 C 0 0 0 0 0 0 + 4.5569 2.1422 -0.2804 C 0 0 0 0 0 0 + 4.5093 0.9278 -1.0026 C 0 0 0 0 0 0 + 3.2626 0.3413 -1.2829 C 0 0 0 0 0 0 + -5.1800 1.0903 0.5489 N 0 0 0 0 0 0 + -7.2871 -3.0169 0.3727 N 0 0 0 0 0 0 + 5.8017 2.7280 0.0003 C 0 0 0 0 0 0 + 6.9858 2.1239 -0.4254 C 0 0 0 0 0 0 + 6.9402 0.9285 -1.1368 C 0 0 0 0 0 0 + 5.7102 0.3339 -1.4243 C 0 0 0 0 0 0 + -2.6117 -4.0291 0.2550 H 0 0 0 0 0 0 + -0.4750 -2.7921 0.2964 H 0 0 0 0 0 0 + 0.5854 -0.5836 1.0719 H 0 0 0 0 0 0 + -0.3469 0.9088 0.8932 H 0 0 0 0 0 0 + 1.2159 2.6410 0.1779 H 0 0 0 0 0 0 + 3.3706 3.6777 0.6885 H 0 0 0 0 0 0 + 3.2246 -0.5936 -1.8415 H 0 0 0 0 0 0 + -4.4279 1.6184 0.9825 H 0 0 0 0 0 0 + -6.1195 1.4611 0.6351 H 0 0 0 0 0 0 + -7.2571 -4.0241 0.3145 H 0 0 0 0 0 0 + -8.1720 -2.5328 0.4096 H 0 0 0 0 0 0 + 5.8590 3.6641 0.5551 H 0 0 0 0 0 0 + 7.9444 2.5884 -0.2008 H 0 0 0 0 0 0 + 7.8631 0.4565 -1.4695 H 0 0 0 0 0 0 + 5.6973 -0.6019 -1.9824 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +8-2c + +> <Family> +I.1 + +> <PC_uM> +0.380000 + +> <TG_uM> +0.048000 + +> <RL_uM> +0.086000 + +> <set> +0 + +$$$$ +14-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -4.3241 -1.5195 1.8466 N 0 0 0 0 0 0 + -4.5977 -2.7961 1.5855 C 0 0 0 0 0 0 + -3.7191 -3.6653 1.0875 N 0 0 0 0 0 0 + -2.4774 -3.2147 0.8344 C 0 0 0 0 0 0 + -2.0577 -1.9030 1.0656 C 0 0 0 0 0 0 + -3.0674 -1.0962 1.5980 C 0 0 0 0 0 0 + -1.5331 -4.0843 0.3104 C 0 0 0 0 0 0 + -0.2317 -3.6647 0.0330 C 0 0 0 0 0 0 + 0.1136 -2.3473 0.2927 C 0 0 0 0 0 0 + -0.7870 -1.4639 0.8051 N 0 0 0 0 0 0 + 1.5324 -1.8698 -0.0073 C 0 0 0 0 0 0 + 1.7114 -0.4835 0.4044 N 0 0 0 0 0 0 + 2.8631 0.2752 0.3037 C 0 0 0 0 0 0 + 2.7916 1.5990 0.7833 C 0 0 0 0 0 0 + 3.8839 2.4721 0.7496 C 0 0 0 0 0 0 + 5.0871 2.0230 0.2237 C 0 0 0 0 0 0 + 5.1925 0.7150 -0.2609 C 0 0 0 0 0 0 + 4.0973 -0.1627 -0.2285 C 0 0 0 0 0 0 + -2.8386 0.2531 1.8432 N 0 0 0 0 0 0 + -5.8555 -3.2441 1.8408 N 0 0 0 0 0 0 + 4.1600 -1.4534 -0.6928 O 0 0 0 0 0 0 + 5.3763 -1.8899 -1.2956 C 0 0 0 0 0 0 + 3.6413 3.7194 1.2552 O 0 0 0 0 0 0 + 4.7387 4.6315 1.2668 C 0 0 0 0 0 0 + -1.8093 -5.1178 0.1099 H 0 0 0 0 0 0 + 0.4919 -4.3639 -0.3778 H 0 0 0 0 0 0 + 1.6980 -1.9675 -1.0860 H 0 0 0 0 0 0 + 2.2264 -2.5167 0.5410 H 0 0 0 0 0 0 + 0.8637 -0.0593 0.7852 H 0 0 0 0 0 0 + 1.8524 1.9636 1.1992 H 0 0 0 0 0 0 + 5.9681 2.6571 0.1714 H 0 0 0 0 0 0 + 6.1580 0.4136 -0.6594 H 0 0 0 0 0 0 + -1.8901 0.5300 2.0791 H 0 0 0 0 0 0 + -3.5958 0.7754 2.2693 H 0 0 0 0 0 0 + -6.0921 -4.2071 1.6523 H 0 0 0 0 0 0 + -6.5469 -2.6112 2.2151 H 0 0 0 0 0 0 + 5.2283 -2.9208 -1.6315 H 0 0 0 0 0 0 + 6.1965 -1.8912 -0.5704 H 0 0 0 0 0 0 + 5.6200 -1.2852 -2.1752 H 0 0 0 0 0 0 + 4.3859 5.5703 1.7043 H 0 0 0 0 0 0 + 5.0831 4.8452 0.2496 H 0 0 0 0 0 0 + 5.5547 4.2563 1.8931 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +14-5 + +> <Family> +I.1 + +> <PC_uM> +1.400000 + +> <TG_uM> +0.100000 + +> <RL_uM> +0.430000 + +> <set> +0 + +$$$$ +14-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.8118 -0.2743 0.6373 N 0 0 0 0 0 0 + -5.8256 -1.6037 0.5627 C 0 0 0 0 0 0 + -4.7532 -2.3761 0.7318 N 0 0 0 0 0 0 + -3.5840 -1.7643 0.9918 C 0 0 0 0 0 0 + -3.4307 -0.3801 1.0975 C 0 0 0 0 0 0 + -4.6296 0.3141 0.9132 C 0 0 0 0 0 0 + -2.4412 -2.5284 1.1693 C 0 0 0 0 0 0 + -1.2069 -1.9369 1.4401 C 0 0 0 0 0 0 + -1.1348 -0.5549 1.5374 C 0 0 0 0 0 0 + -2.2315 0.2260 1.3639 N 0 0 0 0 0 0 + 0.1984 0.1239 1.8055 C 0 0 0 0 0 0 + 1.0186 0.1540 0.5992 N 0 0 0 0 0 0 + 2.3059 0.6482 0.5416 C 0 0 0 0 0 0 + 2.9832 0.6299 -0.6854 C 0 0 0 0 0 0 + 4.2963 1.0970 -0.7921 C 0 0 0 0 0 0 + 4.9816 1.5512 0.3368 C 0 0 0 0 0 0 + 4.3103 1.6157 1.5596 C 0 0 0 0 0 0 + 2.9951 1.1388 1.6590 C 0 0 0 0 0 0 + -4.6512 1.7042 0.9387 N 0 0 0 0 0 0 + -7.0098 -2.2151 0.2944 N 0 0 0 0 0 0 + 4.9175 1.0151 -2.0129 O 0 0 0 0 0 0 + 4.8106 2.2684 -2.6976 C 0 0 0 0 0 0 + 4.8708 2.0577 2.7307 O 0 0 0 0 0 0 + 5.4501 3.3616 2.6242 C 0 0 0 0 0 0 + 6.2874 1.9504 0.2185 O 0 0 0 0 0 0 + 7.1592 0.8431 0.4740 C 0 0 0 0 0 0 + -2.5035 -3.6122 1.0937 H 0 0 0 0 0 0 + -0.3203 -2.5524 1.5672 H 0 0 0 0 0 0 + 0.7087 -0.4178 2.6110 H 0 0 0 0 0 0 + 0.0104 1.1464 2.1540 H 0 0 0 0 0 0 + 0.5487 -0.0891 -0.2716 H 0 0 0 0 0 0 + 2.4876 0.2439 -1.5745 H 0 0 0 0 0 0 + 2.5149 1.1709 2.6346 H 0 0 0 0 0 0 + -3.9608 2.1694 1.5212 H 0 0 0 0 0 0 + -5.5558 2.1513 0.8416 H 0 0 0 0 0 0 + -7.0510 -3.2215 0.2294 H 0 0 0 0 0 0 + -7.8413 -1.6593 0.1588 H 0 0 0 0 0 0 + 5.2832 2.1537 -3.6776 H 0 0 0 0 0 0 + 5.3369 3.0625 -2.1574 H 0 0 0 0 0 0 + 3.7618 2.5434 -2.8554 H 0 0 0 0 0 0 + 5.3839 3.8337 3.6092 H 0 0 0 0 0 0 + 4.9187 4.0003 1.9094 H 0 0 0 0 0 0 + 6.5093 3.2843 2.3634 H 0 0 0 0 0 0 + 8.1884 1.1986 0.3674 H 0 0 0 0 0 0 + 7.0009 0.0375 -0.2512 H 0 0 0 0 0 0 + 7.0333 0.4679 1.4955 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +14-6 + +> <Family> +I.1 + +> <PC_uM> +2.600000 + +> <TG_uM> +0.082000 + +> <RL_uM> +0.300000 + +> <set> +1 + +$$$$ +14-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.0005 0.8266 1.7727 N 0 0 0 0 0 0 + -5.6441 -0.3245 1.5879 C 0 0 0 0 0 0 + -5.0875 -1.4218 1.0766 N 0 0 0 0 0 0 + -3.7913 -1.3522 0.7247 C 0 0 0 0 0 0 + -3.0014 -0.2100 0.8673 C 0 0 0 0 0 0 + -3.6977 0.8656 1.4251 C 0 0 0 0 0 0 + -3.1726 -2.4674 0.1817 C 0 0 0 0 0 0 + -1.8301 -2.4425 -0.1984 C 0 0 0 0 0 0 + -1.1070 -1.2720 -0.0208 C 0 0 0 0 0 0 + -1.6821 -0.1588 0.5051 N 0 0 0 0 0 0 + 0.3626 -1.2046 -0.4261 C 0 0 0 0 0 0 + 1.2815 -1.0084 0.7173 N 0 0 0 0 0 0 + 2.3872 -0.1714 0.6300 C 0 0 0 0 0 0 + 2.9716 0.1696 -0.6037 C 0 0 0 0 0 0 + 4.0876 1.0161 -0.6967 C 0 0 0 0 0 0 + 4.6857 1.5048 0.4644 C 0 0 0 0 0 0 + 4.1005 1.2177 1.6978 C 0 0 0 0 0 0 + 2.9847 0.3760 1.7787 C 0 0 0 0 0 0 + -3.0759 2.0982 1.5903 N 0 0 0 0 0 0 + -6.9555 -0.3856 1.9409 N 0 0 0 0 0 0 + 4.5583 1.2398 -1.9653 O 0 0 0 0 0 0 + 4.7317 2.6275 -2.2678 C 0 0 0 0 0 0 + 4.6448 1.6790 2.8702 O 0 0 0 0 0 0 + 4.1931 3.0135 3.1278 C 0 0 0 0 0 0 + 5.8156 2.2780 0.4133 O 0 0 0 0 0 0 + 6.9789 1.4444 0.4715 C 0 0 0 0 0 0 + 1.0618 -1.8015 1.9284 C 0 0 0 0 0 0 + -3.7436 -3.3842 0.0470 H 0 0 0 0 0 0 + -1.3691 -3.3311 -0.6212 H 0 0 0 0 0 0 + 0.4245 -0.3699 -1.1349 H 0 0 0 0 0 0 + 0.6567 -2.1116 -0.9677 H 0 0 0 0 0 0 + 2.5785 -0.2386 -1.5328 H 0 0 0 0 0 0 + 2.5772 0.1695 2.7661 H 0 0 0 0 0 0 + -2.0713 2.0951 1.7423 H 0 0 0 0 0 0 + -3.6149 2.8297 2.0393 H 0 0 0 0 0 0 + -7.4698 -1.2446 1.8128 H 0 0 0 0 0 0 + -7.4080 0.4284 2.3300 H 0 0 0 0 0 0 + 4.5895 2.7509 -3.3459 H 0 0 0 0 0 0 + 5.7516 2.9420 -2.0293 H 0 0 0 0 0 0 + 3.9988 3.2631 -1.7578 H 0 0 0 0 0 0 + 4.5923 3.3180 4.0998 H 0 0 0 0 0 0 + 3.0996 3.0573 3.1803 H 0 0 0 0 0 0 + 4.5677 3.7130 2.3732 H 0 0 0 0 0 0 + 7.8571 2.0955 0.4312 H 0 0 0 0 0 0 + 7.0208 0.7639 -0.3858 H 0 0 0 0 0 0 + 7.0166 0.8802 1.4096 H 0 0 0 0 0 0 + 0.5632 -1.1995 2.6953 H 0 0 0 0 0 0 + 2.0065 -2.1849 2.3311 H 0 0 0 0 0 0 + 0.4408 -2.6807 1.7275 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +14-7 + +> <Family> +I.1 + +> <PC_uM> +0.130000 + +> <TG_uM> +0.004700 + +> <RL_uM> +0.026000 + +> <set> +0 + +$$$$ +14-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.6012 0.7316 1.4462 N 0 0 0 0 0 0 + -5.1222 -0.4653 1.1829 C 0 0 0 0 0 0 + -4.4602 -1.4578 0.5894 N 0 0 0 0 0 0 + -3.1839 -1.2255 0.2344 C 0 0 0 0 0 0 + -2.5172 -0.0185 0.4535 C 0 0 0 0 0 0 + -3.3152 0.9341 1.0928 C 0 0 0 0 0 0 + -2.4588 -2.2271 -0.3919 C 0 0 0 0 0 0 + -1.1324 -2.0323 -0.7791 C 0 0 0 0 0 0 + -0.5345 -0.8069 -0.5234 C 0 0 0 0 0 0 + -1.2162 0.1984 0.0858 N 0 0 0 0 0 0 + 0.9137 -0.5553 -0.9339 C 0 0 0 0 0 0 + 1.8268 -0.3617 0.2141 N 0 0 0 0 0 0 + 2.8336 0.5937 0.1906 C 0 0 0 0 0 0 + 3.3564 1.1003 -1.0119 C 0 0 0 0 0 0 + 4.3744 2.0648 -1.0323 C 0 0 0 0 0 0 + 4.8960 2.5461 0.1611 C 0 0 0 0 0 0 + 4.4082 2.0678 1.3696 C 0 0 0 0 0 0 + 3.3912 1.1028 1.3778 C 0 0 0 0 0 0 + -2.8260 2.2114 1.3425 N 0 0 0 0 0 0 + -6.4146 -0.6905 1.5396 N 0 0 0 0 0 0 + 6.1444 3.7289 0.1421 Cl 0 0 0 0 0 0 + 1.7141 -1.2737 1.3536 C 0 0 0 0 0 0 + -2.9314 -3.1878 -0.5879 H 0 0 0 0 0 0 + -0.5864 -2.8347 -1.2681 H 0 0 0 0 0 0 + 0.8786 0.3366 -1.5712 H 0 0 0 0 0 0 + 1.2888 -1.3794 -1.5524 H 0 0 0 0 0 0 + 3.0026 0.7359 -1.9746 H 0 0 0 0 0 0 + 4.7513 2.4237 -1.9872 H 0 0 0 0 0 0 + 4.8038 2.4359 2.3133 H 0 0 0 0 0 0 + 3.0275 0.7709 2.3490 H 0 0 0 0 0 0 + -1.8249 2.3053 1.4897 H 0 0 0 0 0 0 + -3.4340 2.8465 1.8468 H 0 0 0 0 0 0 + -6.8382 -1.5868 1.3501 H 0 0 0 0 0 0 + -6.9457 0.0418 1.9871 H 0 0 0 0 0 0 + 1.1680 -0.7964 2.1741 H 0 0 0 0 0 0 + 2.7011 -1.5868 1.7136 H 0 0 0 0 0 0 + 1.1865 -2.1941 1.0825 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +14-8 + +> <Family> +I.1 + +> <PC_uM> +0.062000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.022000 + +> <set> +2 + +$$$$ +14-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.3108 0.7205 1.2735 N 0 0 0 0 0 0 + -4.8320 -0.4754 1.0060 C 0 0 0 0 0 0 + -4.1719 -1.4647 0.4053 N 0 0 0 0 0 0 + -2.8965 -1.2307 0.0483 C 0 0 0 0 0 0 + -2.2291 -0.0252 0.2729 C 0 0 0 0 0 0 + -3.0256 0.9247 0.9180 C 0 0 0 0 0 0 + -2.1733 -2.2288 -0.5855 C 0 0 0 0 0 0 + -0.8471 -2.0327 -0.9727 C 0 0 0 0 0 0 + -0.2480 -0.8094 -0.7097 C 0 0 0 0 0 0 + -0.9288 0.1931 -0.0948 N 0 0 0 0 0 0 + 1.2012 -0.5574 -1.1162 C 0 0 0 0 0 0 + 2.1077 -0.3533 0.0355 N 0 0 0 0 0 0 + 3.1080 0.6106 0.0135 C 0 0 0 0 0 0 + 3.6328 1.1143 -1.1899 C 0 0 0 0 0 0 + 4.6423 2.0859 -1.2128 C 0 0 0 0 0 0 + 5.1595 2.5821 -0.0221 C 0 0 0 0 0 0 + 4.6632 2.1004 1.1822 C 0 0 0 0 0 0 + 3.6553 1.1296 1.2006 C 0 0 0 0 0 0 + -2.5353 2.2008 1.1717 N 0 0 0 0 0 0 + -6.1229 -0.7034 1.3661 N 0 0 0 0 0 0 + 1.9896 -1.2577 1.1807 C 0 0 0 0 0 0 + 5.2922 2.7071 2.6672 Cl 0 0 0 0 0 0 + -2.6470 -3.1879 -0.7868 H 0 0 0 0 0 0 + -0.3021 -2.8325 -1.4671 H 0 0 0 0 0 0 + 1.1663 0.3295 -1.7604 H 0 0 0 0 0 0 + 1.5815 -1.3857 -1.7256 H 0 0 0 0 0 0 + 3.2859 0.7408 -2.1520 H 0 0 0 0 0 0 + 5.0250 2.4469 -2.1658 H 0 0 0 0 0 0 + 5.9429 3.3353 -0.0431 H 0 0 0 0 0 0 + 3.2845 0.7963 2.1672 H 0 0 0 0 0 0 + -1.5335 2.2939 1.3146 H 0 0 0 0 0 0 + -3.1415 2.8343 1.6801 H 0 0 0 0 0 0 + -6.5458 -1.5995 1.1748 H 0 0 0 0 0 0 + -6.6525 0.0258 1.8204 H 0 0 0 0 0 0 + 1.4335 -0.7772 1.9925 H 0 0 0 0 0 0 + 2.9750 -1.5623 1.5518 H 0 0 0 0 0 0 + 1.4693 -2.1827 0.9113 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +14-9 + +> <Family> +I.1 + +> <PC_uM> +2.100000 + +> <TG_uM> +0.020000 + +> <RL_uM> +0.067000 + +> <set> +0 + +$$$$ +14-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.5946 -2.0993 1.2162 N 0 0 0 0 0 0 + -4.1908 -3.1205 0.4629 C 0 0 0 0 0 0 + -2.9496 -3.2678 0.0003 N 0 0 0 0 0 0 + -2.0517 -2.3191 0.3226 C 0 0 0 0 0 0 + -2.3419 -1.2018 1.1066 C 0 0 0 0 0 0 + -3.6716 -1.1690 1.5360 C 0 0 0 0 0 0 + -0.7479 -2.4307 -0.1340 C 0 0 0 0 0 0 + 0.2190 -1.4748 0.1829 C 0 0 0 0 0 0 + -0.1431 -0.3921 0.9696 C 0 0 0 0 0 0 + -1.4132 -0.2492 1.4302 N 0 0 0 0 0 0 + 0.8716 0.6755 1.3520 C 0 0 0 0 0 0 + 1.3121 1.4790 0.1913 N 0 0 0 0 0 0 + 2.5703 1.3824 -0.3875 C 0 0 0 0 0 0 + 2.9857 2.2684 -1.4006 C 0 0 0 0 0 0 + 4.2542 2.1966 -1.9954 C 0 0 0 0 0 0 + 5.1602 1.2226 -1.5943 C 0 0 0 0 0 0 + 4.7862 0.3230 -0.5993 C 0 0 0 0 0 0 + 3.5103 0.4065 -0.0129 C 0 0 0 0 0 0 + -4.1421 -0.0992 2.2901 N 0 0 0 0 0 0 + -5.1023 -4.0784 0.1465 N 0 0 0 0 0 0 + 0.3331 2.4568 -0.2999 C 0 0 0 0 0 0 + 5.8486 -0.9251 -0.0407 Cl 0 0 0 0 0 0 + 6.7084 1.1822 -2.3587 Cl 0 0 0 0 0 0 + -0.4670 -3.2820 -0.7510 H 0 0 0 0 0 0 + 1.2332 -1.5863 -0.1887 H 0 0 0 0 0 0 + 1.6941 0.2155 1.9076 H 0 0 0 0 0 0 + 0.4020 1.3527 2.0785 H 0 0 0 0 0 0 + 2.3284 3.0590 -1.7597 H 0 0 0 0 0 0 + 4.5174 2.9131 -2.7711 H 0 0 0 0 0 0 + 3.2746 -0.3332 0.7460 H 0 0 0 0 0 0 + -3.4735 0.3708 2.8942 H 0 0 0 0 0 0 + -5.1024 -0.1511 2.6112 H 0 0 0 0 0 0 + -4.8234 -4.8703 -0.4137 H 0 0 0 0 0 0 + -6.0472 -4.0053 0.4942 H 0 0 0 0 0 0 + 0.1188 2.2933 -1.3615 H 0 0 0 0 0 0 + 0.6964 3.4789 -0.1496 H 0 0 0 0 0 0 + -0.6212 2.3787 0.2329 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +14-10 + +> <Family> +I.1 + +> <PC_uM> +0.022000 + +> <TG_uM> +0.098000 + +> <RL_uM> +0.032000 + +> <set> +0 + +$$$$ +21-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.9156 -1.0475 0.5435 N 0 0 0 0 0 0 + -4.8031 -2.3682 0.4142 C 0 0 0 0 0 0 + -3.6435 -3.0160 0.3105 N 0 0 0 0 0 0 + -2.5182 -2.2796 0.3367 C 0 0 0 0 0 0 + -2.4946 -0.8898 0.4694 C 0 0 0 0 0 0 + -3.7716 -0.3336 0.5817 C 0 0 0 0 0 0 + -1.2893 -2.9109 0.2265 C 0 0 0 0 0 0 + -0.0962 -2.1880 0.2471 C 0 0 0 0 0 0 + -0.1533 -0.8090 0.3839 C 0 0 0 0 0 0 + -1.3377 -0.1567 0.4956 N 0 0 0 0 0 0 + 1.1138 0.0160 0.3913 C 0 0 0 0 0 0 + 1.7105 0.3368 -1.3118 S 0 0 0 0 0 0 + 3.2716 1.1173 -0.9450 C 0 0 0 0 0 0 + 3.3475 2.2782 -0.1686 C 0 0 0 0 0 0 + 4.5842 2.8751 0.0896 C 0 0 0 0 0 0 + 5.7507 2.3201 -0.4334 C 0 0 0 0 0 0 + 5.6817 1.1711 -1.2189 C 0 0 0 0 0 0 + 4.4454 0.5740 -1.4777 C 0 0 0 0 0 0 + -3.9354 1.0444 0.6725 N 0 0 0 0 0 0 + -5.9447 -3.1056 0.3839 N 0 0 0 0 0 0 + -1.2504 -3.9932 0.1190 H 0 0 0 0 0 0 + 0.8556 -2.7044 0.1540 H 0 0 0 0 0 0 + 1.8885 -0.5044 0.9655 H 0 0 0 0 0 0 + 0.9141 0.9698 0.8908 H 0 0 0 0 0 0 + 2.4493 2.7396 0.2370 H 0 0 0 0 0 0 + 4.6355 3.7775 0.6964 H 0 0 0 0 0 0 + 6.7139 2.7862 -0.2325 H 0 0 0 0 0 0 + 6.5911 0.7389 -1.6328 H 0 0 0 0 0 0 + 4.4123 -0.3218 -2.0959 H 0 0 0 0 0 0 + -3.1869 1.5739 1.1106 H 0 0 0 0 0 0 + -4.8815 1.3873 0.7943 H 0 0 0 0 0 0 + -5.8909 -4.1089 0.2873 H 0 0 0 0 0 0 + -6.8403 -2.6462 0.4594 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +21-3 + +> <Family> +I.1 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.130000 + +> <RL_uM> +0.520000 + +> <set> +0 + +$$$$ +21-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.3353 -0.8388 0.6133 N 0 0 0 0 0 0 + -4.4814 -2.1623 0.6193 C 0 0 0 0 0 0 + -3.4809 -3.0285 0.4648 N 0 0 0 0 0 0 + -2.2465 -2.5241 0.2892 C 0 0 0 0 0 0 + -1.9544 -1.1586 0.2638 C 0 0 0 0 0 0 + -3.0851 -0.3586 0.4501 C 0 0 0 0 0 0 + -1.1769 -3.3897 0.1199 C 0 0 0 0 0 0 + 0.1217 -2.9145 -0.0662 C 0 0 0 0 0 0 + 0.3352 -1.5445 -0.0808 C 0 0 0 0 0 0 + -0.6899 -0.6641 0.0849 N 0 0 0 0 0 0 + 1.7485 -1.0077 -0.2815 C 0 0 0 0 0 0 + 1.7574 0.4502 -0.3090 N 0 0 0 0 0 0 + 2.8735 1.2362 -0.4763 C 0 0 0 0 0 0 + 2.7297 2.6305 -0.4831 C 0 0 0 0 0 0 + 3.8300 3.4784 -0.6502 C 0 0 0 0 0 0 + 5.1023 2.9413 -0.8146 C 0 0 0 0 0 0 + 5.2689 1.5600 -0.8113 C 0 0 0 0 0 0 + 4.1627 0.7179 -0.6435 C 0 0 0 0 0 0 + -2.9846 1.0277 0.4055 N 0 0 0 0 0 0 + -5.7327 -2.6648 0.7923 N 0 0 0 0 0 0 + -1.3504 -4.4641 0.1318 H 0 0 0 0 0 0 + 0.9448 -3.6121 -0.1970 H 0 0 0 0 0 0 + 2.1348 -1.3994 -1.2295 H 0 0 0 0 0 0 + 2.3740 -1.3691 0.5429 H 0 0 0 0 0 0 + 0.8390 0.8800 -0.1887 H 0 0 0 0 0 0 + 1.7438 3.0765 -0.3564 H 0 0 0 0 0 0 + 3.6881 4.5576 -0.6514 H 0 0 0 0 0 0 + 5.9613 3.5967 -0.9451 H 0 0 0 0 0 0 + 6.2613 1.1310 -0.9393 H 0 0 0 0 0 0 + 4.3373 -0.3561 -0.6470 H 0 0 0 0 0 0 + -2.1053 1.4393 0.7046 H 0 0 0 0 0 0 + -3.8309 1.5546 0.5891 H 0 0 0 0 0 0 + -5.8752 -3.6639 0.8001 H 0 0 0 0 0 0 + -6.5131 -2.0357 0.9110 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-4 + +> <Family> +I.1 + +> <PC_uM> +1.700000 + +> <TG_uM> +0.085000 + +> <RL_uM> +0.260000 + +> <set> +0 + +$$$$ +21-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.2936 -1.8484 0.9095 N 0 0 0 0 0 0 + -3.9077 -2.9072 0.2006 C 0 0 0 0 0 0 + -2.6437 -3.1694 -0.1296 N 0 0 0 0 0 0 + -1.7024 -2.3048 0.2888 C 0 0 0 0 0 0 + -1.9703 -1.1621 1.0444 C 0 0 0 0 0 0 + -3.3288 -1.0043 1.3281 C 0 0 0 0 0 0 + -0.3740 -2.5348 -0.0311 C 0 0 0 0 0 0 + 0.6368 -1.6695 0.3899 C 0 0 0 0 0 0 + 0.2947 -0.5594 1.1465 C 0 0 0 0 0 0 + -0.9985 -0.2978 1.4715 N 0 0 0 0 0 0 + 1.3585 0.4137 1.6326 C 0 0 0 0 0 0 + 1.7020 1.4242 0.6092 N 0 0 0 0 0 0 + 2.7803 1.3043 -0.2584 C 0 0 0 0 0 0 + 2.9662 2.1899 -1.3380 C 0 0 0 0 0 0 + 4.0557 2.0929 -2.2160 C 0 0 0 0 0 0 + 5.0056 1.0978 -2.0403 C 0 0 0 0 0 0 + 4.8605 0.2066 -0.9868 C 0 0 0 0 0 0 + 3.7673 0.3141 -0.1134 C 0 0 0 0 0 0 + -3.7788 0.1095 2.0293 N 0 0 0 0 0 0 + -4.8647 -3.7788 -0.2143 N 0 0 0 0 0 0 + 0.7151 2.4961 0.4314 C 0 0 0 0 0 0 + -0.1102 -3.4094 -0.6228 H 0 0 0 0 0 0 + 1.6700 -1.8733 0.1246 H 0 0 0 0 0 0 + 2.2242 -0.1356 2.0144 H 0 0 0 0 0 0 + 0.9637 0.9309 2.5179 H 0 0 0 0 0 0 + 2.2580 2.9927 -1.5349 H 0 0 0 0 0 0 + 4.1545 2.8028 -3.0355 H 0 0 0 0 0 0 + 5.8537 1.0187 -2.7170 H 0 0 0 0 0 0 + 5.5992 -0.5784 -0.8317 H 0 0 0 0 0 0 + 3.7328 -0.4139 0.6923 H 0 0 0 0 0 0 + -3.1425 0.5166 2.7088 H 0 0 0 0 0 0 + -4.7693 0.1464 2.2415 H 0 0 0 0 0 0 + -4.6013 -4.5973 -0.7429 H 0 0 0 0 0 0 + -5.8306 -3.6136 0.0276 H 0 0 0 0 0 0 + 0.1726 2.3707 -0.5122 H 0 0 0 0 0 0 + 1.1979 3.4793 0.4524 H 0 0 0 0 0 0 + -0.0282 2.4992 1.2362 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +21-5 + +> <Family> +I.1 + +> <PC_uM> +0.290000 + +> <TG_uM> +0.008400 + +> <RL_uM> +0.024000 + +> <set> +0 + +$$$$ +21-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -4.8710 0.4169 -0.6090 N 0 0 0 0 0 0 + -4.9812 -0.8929 -0.8223 C 0 0 0 0 0 0 + -3.9609 -1.7487 -0.7796 N 0 0 0 0 0 0 + -2.7433 -1.2476 -0.5051 C 0 0 0 0 0 0 + -2.4894 0.1036 -0.2594 C 0 0 0 0 0 0 + -3.6418 0.8921 -0.3211 C 0 0 0 0 0 0 + -1.6517 -2.1004 -0.4590 C 0 0 0 0 0 0 + -0.3701 -1.6255 -0.1790 C 0 0 0 0 0 0 + -0.1980 -0.2707 0.0654 C 0 0 0 0 0 0 + -1.2423 0.5958 0.0210 N 0 0 0 0 0 0 + 1.1903 0.2864 0.3461 C 0 0 0 0 0 0 + 1.9121 0.5162 -0.8988 N 0 0 0 0 0 0 + 3.2127 0.9825 -1.0182 C 0 0 0 0 0 0 + 3.7100 1.1252 -2.3291 C 0 0 0 0 0 0 + 5.0096 1.5657 -2.5849 C 0 0 0 0 0 0 + 5.8515 1.8706 -1.5261 C 0 0 0 0 0 0 + 5.3945 1.7328 -0.2152 C 0 0 0 0 0 0 + 4.0877 1.2896 0.0522 C 0 0 0 0 0 0 + -3.5642 2.2699 -0.1505 N 0 0 0 0 0 0 + -6.2141 -1.3914 -1.1045 N 0 0 0 0 0 0 + 3.5979 1.1437 1.3271 O 0 0 0 0 0 0 + 4.4741 1.4171 2.4180 C 0 0 0 0 0 0 + -1.7928 -3.1628 -0.6481 H 0 0 0 0 0 0 + 0.4746 -2.3090 -0.1580 H 0 0 0 0 0 0 + 1.7224 -0.4293 0.9835 H 0 0 0 0 0 0 + 1.0764 1.2274 0.8968 H 0 0 0 0 0 0 + 1.3573 0.4353 -1.7497 H 0 0 0 0 0 0 + 3.0724 0.8883 -3.1810 H 0 0 0 0 0 0 + 5.3588 1.6673 -3.6106 H 0 0 0 0 0 0 + 6.8665 2.2151 -1.7163 H 0 0 0 0 0 0 + 6.0912 1.9833 0.5804 H 0 0 0 0 0 0 + -2.8225 2.6244 0.4466 H 0 0 0 0 0 0 + -4.4375 2.7843 -0.1638 H 0 0 0 0 0 0 + -6.3289 -2.3801 -1.2719 H 0 0 0 0 0 0 + -7.0079 -0.7695 -1.1484 H 0 0 0 0 0 0 + 3.9197 1.2300 3.3427 H 0 0 0 0 0 0 + 4.7815 2.4677 2.4220 H 0 0 0 0 0 0 + 5.3388 0.7456 2.4074 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 21 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +21-6 + +> <Family> +I.1 + +> <PC_uM> +2.700000 + +> <TG_uM> +0.120000 + +> <RL_uM> +0.420000 + +> <set> +0 + +$$$$ +21-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.4072 0.5558 0.6924 N 0 0 0 0 0 0 + -4.8927 -0.6031 0.2512 C 0 0 0 0 0 0 + -4.2172 -1.4553 -0.5185 N 0 0 0 0 0 0 + -2.9647 -1.1136 -0.8697 C 0 0 0 0 0 0 + -2.3354 0.0684 -0.4747 C 0 0 0 0 0 0 + -3.1437 0.8683 0.3377 C 0 0 0 0 0 0 + -2.2275 -1.9670 -1.6755 C 0 0 0 0 0 0 + -0.9248 -1.6546 -2.0660 C 0 0 0 0 0 0 + -0.3639 -0.4621 -1.6313 C 0 0 0 0 0 0 + -1.0583 0.3986 -0.8420 N 0 0 0 0 0 0 + 1.0576 -0.0881 -2.0320 C 0 0 0 0 0 0 + 2.0329 -0.3023 -0.9423 N 0 0 0 0 0 0 + 3.1804 0.5102 -0.9113 C 0 0 0 0 0 0 + 3.8314 0.8869 -2.1003 C 0 0 0 0 0 0 + 4.9824 1.6777 -2.0810 C 0 0 0 0 0 0 + 5.5080 2.1085 -0.8692 C 0 0 0 0 0 0 + 4.8850 1.7522 0.3276 C 0 0 0 0 0 0 + 3.7283 0.9598 0.3195 C 0 0 0 0 0 0 + -2.6935 2.1076 0.7792 N 0 0 0 0 0 0 + -6.1614 -0.9392 0.6057 N 0 0 0 0 0 0 + 3.0431 0.5957 1.4562 O 0 0 0 0 0 0 + 3.5726 1.0205 2.7094 C 0 0 0 0 0 0 + 2.2540 -1.6801 -0.4944 C 0 0 0 0 0 0 + -2.6710 -2.9021 -2.0124 H 0 0 0 0 0 0 + -0.3669 -2.3417 -2.6966 H 0 0 0 0 0 0 + 1.0273 0.9737 -2.3113 H 0 0 0 0 0 0 + 1.3587 -0.6475 -2.9267 H 0 0 0 0 0 0 + 3.4629 0.5505 -3.0676 H 0 0 0 0 0 0 + 5.4696 1.9512 -3.0153 H 0 0 0 0 0 0 + 6.4056 2.7245 -0.8528 H 0 0 0 0 0 0 + 5.3281 2.1164 1.2505 H 0 0 0 0 0 0 + -1.6920 2.2181 0.9108 H 0 0 0 0 0 0 + -3.3056 2.6245 1.4000 H 0 0 0 0 0 0 + -6.5580 -1.8096 0.2836 H 0 0 0 0 0 0 + -6.7020 -0.3139 1.1851 H 0 0 0 0 0 0 + 2.9184 0.6310 3.4952 H 0 0 0 0 0 0 + 3.5718 2.1126 2.7868 H 0 0 0 0 0 0 + 4.5733 0.6082 2.8750 H 0 0 0 0 0 0 + 2.8889 -1.7371 0.3961 H 0 0 0 0 0 0 + 2.7300 -2.2659 -1.2888 H 0 0 0 0 0 0 + 1.3076 -2.1630 -0.2331 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 21 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +21-7 + +> <Family> +I.1 + +> <PC_uM> +0.510000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.120000 + +> <set> +2 + +$$$$ +21-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -5.2531 -0.3293 -0.0452 N 0 0 0 0 0 0 + -5.2681 -1.6609 -0.0551 C 0 0 0 0 0 0 + -4.1896 -2.4248 0.1140 N 0 0 0 0 0 0 + -3.0128 -1.8016 0.3034 C 0 0 0 0 0 0 + -2.8576 -0.4141 0.3375 C 0 0 0 0 0 0 + -4.0628 0.2709 0.1612 C 0 0 0 0 0 0 + -1.8637 -2.5569 0.4770 C 0 0 0 0 0 0 + -0.6217 -1.9539 0.6767 C 0 0 0 0 0 0 + -0.5477 -0.5688 0.7062 C 0 0 0 0 0 0 + -1.6506 0.2034 0.5334 N 0 0 0 0 0 0 + 0.7930 0.1213 0.8978 C 0 0 0 0 0 0 + 1.5712 0.0978 -0.3355 N 0 0 0 0 0 0 + 2.8521 0.5959 -0.4588 C 0 0 0 0 0 0 + 3.4859 0.5313 -1.7052 C 0 0 0 0 0 0 + 4.7896 1.0018 -1.8829 C 0 0 0 0 0 0 + 5.4927 1.5439 -0.8080 C 0 0 0 0 0 0 + 4.8901 1.6120 0.4454 C 0 0 0 0 0 0 + 3.5804 1.1350 0.6093 C 0 0 0 0 0 0 + -4.0848 1.6607 0.1198 N 0 0 0 0 0 0 + -6.4603 -2.2837 -0.2522 N 0 0 0 0 0 0 + 5.4623 2.1145 1.5831 O 0 0 0 0 0 0 + 6.7934 2.6155 1.4654 C 0 0 0 0 0 0 + -1.9273 -3.6431 0.4547 H 0 0 0 0 0 0 + 0.2697 -2.5631 0.8023 H 0 0 0 0 0 0 + 1.3316 -0.3838 1.7086 H 0 0 0 0 0 0 + 0.6151 1.1583 1.2068 H 0 0 0 0 0 0 + 1.0744 -0.1834 -1.1796 H 0 0 0 0 0 0 + 2.9636 0.1086 -2.5629 H 0 0 0 0 0 0 + 5.2571 0.9423 -2.8644 H 0 0 0 0 0 0 + 6.5041 1.8987 -0.9856 H 0 0 0 0 0 0 + 3.1373 1.1987 1.6009 H 0 0 0 0 0 0 + -3.3760 2.1533 0.6559 H 0 0 0 0 0 0 + -4.9929 2.1027 0.0325 H 0 0 0 0 0 0 + -6.5030 -3.2921 -0.2650 H 0 0 0 0 0 0 + -7.2964 -1.7344 -0.3859 H 0 0 0 0 0 0 + 7.0994 2.9803 2.4506 H 0 0 0 0 0 0 + 6.8360 3.4591 0.7688 H 0 0 0 0 0 0 + 7.4878 1.8213 1.1726 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +21-8 + +> <Family> +I.1 + +> <PC_uM> +1.700000 + +> <TG_uM> +0.100000 + +> <RL_uM> +0.200000 + +> <set> +2 + +$$$$ +21-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.5535 0.5173 1.2237 N 0 0 0 0 0 0 + -5.1238 -0.6569 0.9600 C 0 0 0 0 0 0 + -4.5210 -1.6566 0.3176 N 0 0 0 0 0 0 + -3.2539 -1.4578 -0.0876 C 0 0 0 0 0 0 + -2.5390 -0.2781 0.1279 C 0 0 0 0 0 0 + -3.2775 0.6860 0.8195 C 0 0 0 0 0 0 + -2.5893 -2.4685 -0.7648 C 0 0 0 0 0 0 + -1.2736 -2.3093 -1.2017 C 0 0 0 0 0 0 + -0.6246 -1.1105 -0.9443 C 0 0 0 0 0 0 + -1.2475 -0.0961 -0.2886 N 0 0 0 0 0 0 + 0.8165 -0.9008 -1.4010 C 0 0 0 0 0 0 + 1.7742 -0.7601 -0.2820 N 0 0 0 0 0 0 + 2.8166 0.1566 -0.3292 C 0 0 0 0 0 0 + 3.3253 0.6468 -1.5410 C 0 0 0 0 0 0 + 4.3779 1.5691 -1.5803 C 0 0 0 0 0 0 + 4.9560 2.0307 -0.4005 C 0 0 0 0 0 0 + 4.4816 1.5665 0.8208 C 0 0 0 0 0 0 + 3.4265 0.6401 0.8434 C 0 0 0 0 0 0 + -2.7359 1.9411 1.0740 N 0 0 0 0 0 0 + -6.4051 -0.8500 1.3710 N 0 0 0 0 0 0 + 4.9491 1.9320 2.0544 O 0 0 0 0 0 0 + 6.0240 2.8702 2.0815 C 0 0 0 0 0 0 + 1.6621 -1.6792 0.8516 C 0 0 0 0 0 0 + -3.1013 -3.4087 -0.9608 H 0 0 0 0 0 0 + -0.7747 -3.1187 -1.7279 H 0 0 0 0 0 0 + 0.7916 0.0040 -2.0204 H 0 0 0 0 0 0 + 1.1411 -1.7258 -2.0462 H 0 0 0 0 0 0 + 2.9327 0.3015 -2.4957 H 0 0 0 0 0 0 + 4.7498 1.9224 -2.5410 H 0 0 0 0 0 0 + 5.7700 2.7461 -0.4740 H 0 0 0 0 0 0 + 3.0682 0.3125 1.8180 H 0 0 0 0 0 0 + -1.7269 1.9992 1.1797 H 0 0 0 0 0 0 + -3.3002 2.5848 1.6166 H 0 0 0 0 0 0 + -6.8631 -1.7306 1.1877 H 0 0 0 0 0 0 + -6.8904 -0.1136 1.8620 H 0 0 0 0 0 0 + 6.2784 3.0536 3.1298 H 0 0 0 0 0 0 + 5.7235 3.8255 1.6385 H 0 0 0 0 0 0 + 6.9129 2.4641 1.5877 H 0 0 0 0 0 0 + 1.1539 -1.1928 1.6907 H 0 0 0 0 0 0 + 2.6476 -2.0273 1.1823 H 0 0 0 0 0 0 + 1.0981 -2.5794 0.5859 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +21-9 + +> <Family> +I.1 + +> <PC_uM> +0.097000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.035000 + +> <set> +0 + +$$$$ +21-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -5.4378 -0.7820 0.3882 N 0 0 0 0 0 0 + -5.3920 -2.1121 0.4351 C 0 0 0 0 0 0 + -4.2801 -2.8181 0.6361 N 0 0 0 0 0 0 + -3.1334 -2.1345 0.7991 C 0 0 0 0 0 0 + -3.0415 -0.7411 0.7742 C 0 0 0 0 0 0 + -4.2764 -0.1198 0.5685 C 0 0 0 0 0 0 + -1.9515 -2.8287 1.0050 C 0 0 0 0 0 0 + -0.7385 -2.1620 1.1794 C 0 0 0 0 0 0 + -0.7278 -0.7750 1.1508 C 0 0 0 0 0 0 + -1.8643 -0.0616 0.9443 N 0 0 0 0 0 0 + 0.5798 -0.0173 1.3132 C 0 0 0 0 0 0 + 1.3469 -0.0327 0.0726 N 0 0 0 0 0 0 + 2.6026 0.5173 -0.0734 C 0 0 0 0 0 0 + 3.2294 0.4566 -1.3232 C 0 0 0 0 0 0 + 4.5130 0.9796 -1.5221 C 0 0 0 0 0 0 + 5.2078 1.5726 -0.4697 C 0 0 0 0 0 0 + 4.6039 1.6328 0.7830 C 0 0 0 0 0 0 + 3.3166 1.1060 0.9751 C 0 0 0 0 0 0 + -4.3617 1.2644 0.4669 N 0 0 0 0 0 0 + -6.5543 -2.7965 0.2652 N 0 0 0 0 0 0 + 6.4498 2.0447 -0.7896 O 0 0 0 0 0 0 + 7.1908 2.6630 0.2616 C 0 0 0 0 0 0 + -1.9656 -3.9166 1.0288 H 0 0 0 0 0 0 + 0.1791 -2.7242 1.3308 H 0 0 0 0 0 0 + 1.1494 -0.4768 2.1301 H 0 0 0 0 0 0 + 0.3552 1.0169 1.6001 H 0 0 0 0 0 0 + 0.8521 -0.3466 -0.7610 H 0 0 0 0 0 0 + 2.7199 -0.0040 -2.1688 H 0 0 0 0 0 0 + 4.9658 0.9169 -2.5101 H 0 0 0 0 0 0 + 5.0994 2.0800 1.6407 H 0 0 0 0 0 0 + 2.8887 1.1748 1.9733 H 0 0 0 0 0 0 + -3.6757 1.8120 0.9787 H 0 0 0 0 0 0 + -5.2886 1.6608 0.3606 H 0 0 0 0 0 0 + -6.5509 -3.8054 0.2945 H 0 0 0 0 0 0 + -7.4147 -2.2920 0.1101 H 0 0 0 0 0 0 + 8.1505 2.9856 -0.1534 H 0 0 0 0 0 0 + 7.3975 1.9517 1.0679 H 0 0 0 0 0 0 + 6.6734 3.5518 0.6374 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +21-10 + +> <Family> +I.1 + +> <PC_uM> +0.850000 + +> <TG_uM> +0.054000 + +> <RL_uM> +0.073000 + +> <set> +0 + +$$$$ +21-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.9666 0.1937 1.3966 N 0 0 0 0 0 0 + -5.4806 -1.0178 1.1931 C 0 0 0 0 0 0 + -4.8126 -2.0349 0.6503 N 0 0 0 0 0 0 + -3.5375 -1.8134 0.2845 C 0 0 0 0 0 0 + -2.8778 -0.5932 0.4431 C 0 0 0 0 0 0 + -3.6814 0.3855 1.0340 C 0 0 0 0 0 0 + -2.8064 -2.8410 -0.2905 C 0 0 0 0 0 0 + -1.4805 -2.6583 -0.6859 C 0 0 0 0 0 0 + -0.8894 -1.4184 -0.4908 C 0 0 0 0 0 0 + -1.5778 -0.3874 0.0658 N 0 0 0 0 0 0 + 0.5576 -1.1807 -0.9138 C 0 0 0 0 0 0 + 1.4682 -0.8730 0.2116 N 0 0 0 0 0 0 + 2.5234 0.0178 0.0643 C 0 0 0 0 0 0 + 3.0534 0.3506 -1.1911 C 0 0 0 0 0 0 + 4.1205 1.2506 -1.3310 C 0 0 0 0 0 0 + 4.6973 1.8514 -0.2157 C 0 0 0 0 0 0 + 4.1949 1.5398 1.0418 C 0 0 0 0 0 0 + 3.1266 0.6364 1.1727 C 0 0 0 0 0 0 + -3.1991 1.6762 1.2204 N 0 0 0 0 0 0 + -6.7720 -1.2323 1.5596 N 0 0 0 0 0 0 + 5.7269 2.7077 -0.4853 O 0 0 0 0 0 0 + 6.3433 3.3415 0.6348 C 0 0 0 0 0 0 + 1.3175 -1.6218 1.4604 C 0 0 0 0 0 0 + -3.2735 -3.8128 -0.4388 H 0 0 0 0 0 0 + -0.9298 -3.4812 -1.1338 H 0 0 0 0 0 0 + 0.5126 -0.3450 -1.6232 H 0 0 0 0 0 0 + 0.9468 -2.0495 -1.4581 H 0 0 0 0 0 0 + 2.6675 -0.1022 -2.1025 H 0 0 0 0 0 0 + 4.4996 1.4724 -2.3274 H 0 0 0 0 0 0 + 4.6001 1.9779 1.9500 H 0 0 0 0 0 0 + 2.7618 0.4438 2.1808 H 0 0 0 0 0 0 + -2.1983 1.7827 1.3610 H 0 0 0 0 0 0 + -3.8100 2.3326 1.6928 H 0 0 0 0 0 0 + -7.1911 -2.1387 1.4129 H 0 0 0 0 0 0 + -7.3077 -0.4811 1.9690 H 0 0 0 0 0 0 + 7.1398 3.9881 0.2540 H 0 0 0 0 0 0 + 6.8016 2.6034 1.3012 H 0 0 0 0 0 0 + 5.6280 3.9731 1.1719 H 0 0 0 0 0 0 + 0.8016 -1.0140 2.2111 H 0 0 0 0 0 0 + 2.2898 -1.9343 1.8588 H 0 0 0 0 0 0 + 0.7439 -2.5429 1.3146 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +21-11 + +> <Family> +I.1 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.018000 + +> <set> +1 + +$$$$ +21-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.8394 0.1858 -0.1184 N 0 0 0 0 0 0 + -4.8706 -1.0673 0.3311 C 0 0 0 0 0 0 + -3.8093 -1.7236 0.7981 N 0 0 0 0 0 0 + -2.6332 -1.0712 0.8091 C 0 0 0 0 0 0 + -2.4618 0.2428 0.3677 C 0 0 0 0 0 0 + -3.6507 0.8227 -0.0831 C 0 0 0 0 0 0 + -1.5019 -1.7182 1.2806 C 0 0 0 0 0 0 + -0.2608 -1.0822 1.3093 C 0 0 0 0 0 0 + -0.1707 0.2271 0.8605 C 0 0 0 0 0 0 + -1.2556 0.8917 0.3867 N 0 0 0 0 0 0 + 1.1707 0.9396 0.8492 C 0 0 0 0 0 0 + 1.9601 0.5078 -0.3062 N 0 0 0 0 0 0 + 3.2948 0.9152 -0.3825 C 0 0 0 0 0 0 + 3.6399 1.8667 -1.3567 C 0 0 0 0 0 0 + 4.9398 2.3726 -1.4521 C 0 0 0 0 0 0 + 5.9231 1.9388 -0.5688 C 0 0 0 0 0 0 + 5.6074 0.9949 0.4067 C 0 0 0 0 0 0 + 4.3053 0.4878 0.5028 C 0 0 0 0 0 0 + -3.6541 2.1127 -0.6024 N 0 0 0 0 0 0 + -6.0614 -1.7228 0.3115 N 0 0 0 0 0 0 + 4.0209 -0.7394 1.6928 Cl 0 0 0 0 0 0 + -1.5790 -2.7451 1.6326 H 0 0 0 0 0 0 + 0.6177 -1.6098 1.6708 H 0 0 0 0 0 0 + 1.6743 0.7528 1.8028 H 0 0 0 0 0 0 + 0.9980 2.0210 0.7859 H 0 0 0 0 0 0 + 1.4365 0.5524 -1.1815 H 0 0 0 0 0 0 + 2.8856 2.2342 -2.0513 H 0 0 0 0 0 0 + 5.1798 3.1105 -2.2158 H 0 0 0 0 0 0 + 6.9357 2.3312 -0.6418 H 0 0 0 0 0 0 + 6.3847 0.6512 1.0860 H 0 0 0 0 0 0 + -2.9605 2.7614 -0.2413 H 0 0 0 0 0 0 + -4.5529 2.4956 -0.8729 H 0 0 0 0 0 0 + -6.1149 -2.6746 0.6432 H 0 0 0 0 0 0 + -6.8848 -1.2561 -0.0394 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-12 + +> <Family> +I.1 + +> <PC_uM> +0.530000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.140000 + +> <set> +0 + +$$$$ +21-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.5012 0.6264 1.3407 N 0 0 0 0 0 0 + -4.9388 -0.5868 1.0090 C 0 0 0 0 0 0 + -4.2162 -1.4908 0.3489 N 0 0 0 0 0 0 + -2.9644 -1.1464 -0.0023 C 0 0 0 0 0 0 + -2.3824 0.0897 0.2853 C 0 0 0 0 0 0 + -3.2376 0.9418 0.9892 C 0 0 0 0 0 0 + -2.1784 -2.0536 -0.6954 C 0 0 0 0 0 0 + -0.8737 -1.7415 -1.0793 C 0 0 0 0 0 0 + -0.3618 -0.4934 -0.7547 C 0 0 0 0 0 0 + -1.1054 0.4216 -0.0795 N 0 0 0 0 0 0 + 1.0619 -0.1189 -1.1441 C 0 0 0 0 0 0 + 1.9974 -0.2102 -0.0047 N 0 0 0 0 0 0 + 3.1021 0.6571 -0.0089 C 0 0 0 0 0 0 + 3.8762 0.8326 -1.1697 C 0 0 0 0 0 0 + 4.9919 1.6766 -1.1803 C 0 0 0 0 0 0 + 5.3609 2.3633 -0.0277 C 0 0 0 0 0 0 + 4.6141 2.2077 1.1381 C 0 0 0 0 0 0 + 3.4975 1.3634 1.1497 C 0 0 0 0 0 0 + -2.8373 2.2338 1.3124 N 0 0 0 0 0 0 + -6.2064 -0.9266 1.3640 N 0 0 0 0 0 0 + 2.5970 1.2514 2.6272 Cl 0 0 0 0 0 0 + 2.2911 -1.5439 0.5240 C 0 0 0 0 0 0 + -2.5838 -3.0321 -0.9456 H 0 0 0 0 0 0 + -0.2762 -2.4717 -1.6184 H 0 0 0 0 0 0 + 1.0191 0.9124 -1.5198 H 0 0 0 0 0 0 + 1.4073 -0.7473 -1.9748 H 0 0 0 0 0 0 + 3.6304 0.2968 -2.0850 H 0 0 0 0 0 0 + 5.5753 1.7917 -2.0926 H 0 0 0 0 0 0 + 6.2292 3.0196 -0.0365 H 0 0 0 0 0 0 + 4.9048 2.7510 2.0347 H 0 0 0 0 0 0 + -1.8438 2.3880 1.4600 H 0 0 0 0 0 0 + -3.4826 2.7912 1.8601 H 0 0 0 0 0 0 + -6.5660 -1.8391 1.1260 H 0 0 0 0 0 0 + -6.7810 -0.2648 1.8646 H 0 0 0 0 0 0 + 2.8998 -1.5019 1.4339 H 0 0 0 0 0 0 + 2.8287 -2.1425 -0.2200 H 0 0 0 0 0 0 + 1.3689 -2.0708 0.7866 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +21-13 + +> <Family> +I.1 + +> <PC_uM> +0.210000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.120000 + +> <set> +0 + +$$$$ +21-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.8450 0.3300 0.2039 N 0 0 0 0 0 0 + -4.8848 -1.0008 0.1786 C 0 0 0 0 0 0 + -3.8186 -1.7865 0.3245 N 0 0 0 0 0 0 + -2.6285 -1.1875 0.5079 C 0 0 0 0 0 0 + -2.4474 0.1965 0.5580 C 0 0 0 0 0 0 + -3.6415 0.9059 0.4031 C 0 0 0 0 0 0 + -1.4915 -1.9658 0.6577 C 0 0 0 0 0 0 + -0.2366 -1.3884 0.8521 C 0 0 0 0 0 0 + -0.1374 -0.0055 0.9010 C 0 0 0 0 0 0 + -1.2274 0.7892 0.7494 N 0 0 0 0 0 0 + 1.2173 0.6575 1.0893 C 0 0 0 0 0 0 + 1.9722 0.6608 -0.1588 N 0 0 0 0 0 0 + 3.2616 1.1348 -0.2903 C 0 0 0 0 0 0 + 3.8714 1.0919 -1.5533 C 0 0 0 0 0 0 + 5.1833 1.5357 -1.7493 C 0 0 0 0 0 0 + 5.9166 2.0279 -0.6744 C 0 0 0 0 0 0 + 5.3310 2.0689 0.5868 C 0 0 0 0 0 0 + 4.0189 1.6240 0.7803 C 0 0 0 0 0 0 + -3.6378 2.2961 0.3772 N 0 0 0 0 0 0 + -6.0908 -1.5992 -0.0088 N 0 0 0 0 0 0 + 6.2331 2.6726 1.9250 Cl 0 0 0 0 0 0 + -1.5752 -3.0502 0.6209 H 0 0 0 0 0 0 + 0.6447 -2.0154 0.9594 H 0 0 0 0 0 0 + 1.7627 0.1188 1.8736 H 0 0 0 0 0 0 + 1.0621 1.6869 1.4339 H 0 0 0 0 0 0 + 1.4522 0.4228 -1.0022 H 0 0 0 0 0 0 + 3.3210 0.7059 -2.4111 H 0 0 0 0 0 0 + 5.6286 1.4935 -2.7414 H 0 0 0 0 0 0 + 6.9364 2.3723 -0.8273 H 0 0 0 0 0 0 + 3.5985 1.6701 1.7812 H 0 0 0 0 0 0 + -2.9118 2.7702 0.9068 H 0 0 0 0 0 0 + -4.5379 2.7567 0.3049 H 0 0 0 0 0 0 + -6.1524 -2.6064 -0.0310 H 0 0 0 0 0 0 + -6.9190 -1.0332 -0.1209 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-14 + +> <Family> +I.1 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.130000 + +> <RL_uM> +0.140000 + +> <set> +1 + +$$$$ +21-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.4661 -0.7204 -0.6175 N 0 0 0 0 0 0 + -5.4807 -2.0341 -0.8349 C 0 0 0 0 0 0 + -4.4020 -2.8146 -0.7879 N 0 0 0 0 0 0 + -3.2252 -2.2281 -0.5044 C 0 0 0 0 0 0 + -3.0699 -0.8630 -0.2543 C 0 0 0 0 0 0 + -4.2755 -0.1591 -0.3211 C 0 0 0 0 0 0 + -2.0759 -3.0012 -0.4533 C 0 0 0 0 0 0 + -0.8332 -2.4367 -0.1650 C 0 0 0 0 0 0 + -0.7593 -1.0737 0.0825 C 0 0 0 0 0 0 + -1.8625 -0.2837 0.0339 N 0 0 0 0 0 0 + 0.5857 -0.4191 0.3645 C 0 0 0 0 0 0 + 1.2822 -0.1275 -0.8821 N 0 0 0 0 0 0 + 2.5485 0.4203 -1.0083 C 0 0 0 0 0 0 + 3.0278 0.5950 -2.3185 C 0 0 0 0 0 0 + 4.2972 1.1161 -2.5770 C 0 0 0 0 0 0 + 5.1347 1.4766 -1.5280 C 0 0 0 0 0 0 + 4.6903 1.3066 -0.2158 C 0 0 0 0 0 0 + 3.4116 0.7784 0.0546 C 0 0 0 0 0 0 + -4.2982 1.2203 -0.1472 N 0 0 0 0 0 0 + -6.6727 -2.6191 -1.1266 N 0 0 0 0 0 0 + 2.9350 0.6001 1.3314 O 0 0 0 0 0 0 + 3.8114 0.8662 2.4238 C 0 0 0 0 0 0 + 6.3487 1.9759 -1.9117 O 0 0 0 0 0 0 + 7.2460 2.3677 -0.8741 C 0 0 0 0 0 0 + -2.1398 -4.0704 -0.6463 H 0 0 0 0 0 0 + 0.0581 -3.0582 -0.1414 H 0 0 0 0 0 0 + 1.1714 -1.0999 0.9932 H 0 0 0 0 0 0 + 0.4064 0.5063 0.9240 H 0 0 0 0 0 0 + 0.7241 -0.2304 -1.7285 H 0 0 0 0 0 0 + 2.4035 0.3201 -3.1686 H 0 0 0 0 0 0 + 4.6249 1.2363 -3.6081 H 0 0 0 0 0 0 + 5.3414 1.5889 0.6033 H 0 0 0 0 0 0 + -3.5866 1.6259 0.4541 H 0 0 0 0 0 0 + -5.2060 1.6709 -0.1643 H 0 0 0 0 0 0 + -6.7147 -3.6128 -1.2987 H 0 0 0 0 0 0 + -7.5092 -2.0560 -1.1722 H 0 0 0 0 0 0 + 3.2767 0.6177 3.3456 H 0 0 0 0 0 0 + 4.0722 1.9284 2.4672 H 0 0 0 0 0 0 + 4.7045 0.2347 2.3772 H 0 0 0 0 0 0 + 8.1583 2.7430 -1.3475 H 0 0 0 0 0 0 + 7.5215 1.5120 -0.2490 H 0 0 0 0 0 0 + 6.8226 3.1798 -0.2741 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +21-15 + +> <Family> +I.1 + +> <PC_uM> +5.500000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.320000 + +> <set> +1 + +$$$$ +21-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.0003 0.0492 0.6922 N 0 0 0 0 0 0 + -5.4865 -1.1425 0.3507 C 0 0 0 0 0 0 + -4.8232 -2.0445 -0.3717 N 0 0 0 0 0 0 + -3.5833 -1.7207 -0.7799 C 0 0 0 0 0 0 + -2.9548 -0.5081 -0.4900 C 0 0 0 0 0 0 + -3.7492 0.3438 0.2823 C 0 0 0 0 0 0 + -2.8592 -2.6264 -1.5393 C 0 0 0 0 0 0 + -1.5694 -2.3350 -1.9851 C 0 0 0 0 0 0 + -1.0084 -1.1097 -1.6545 C 0 0 0 0 0 0 + -1.6905 -0.1972 -0.9140 N 0 0 0 0 0 0 + 0.3996 -0.7567 -2.1164 C 0 0 0 0 0 0 + 1.3995 -0.8751 -1.0342 N 0 0 0 0 0 0 + 2.5285 -0.0400 -1.0787 C 0 0 0 0 0 0 + 3.1535 0.2652 -2.2978 C 0 0 0 0 0 0 + 4.2888 1.0784 -2.3466 C 0 0 0 0 0 0 + 4.8323 1.6093 -1.1792 C 0 0 0 0 0 0 + 4.2295 1.3226 0.0468 C 0 0 0 0 0 0 + 3.0863 0.5066 0.1068 C 0 0 0 0 0 0 + -3.2992 1.6155 0.6200 N 0 0 0 0 0 0 + -6.7418 -1.4611 0.7636 N 0 0 0 0 0 0 + 2.4204 0.2074 1.2750 O 0 0 0 0 0 0 + 2.9506 0.7218 2.4936 C 0 0 0 0 0 0 + 5.9425 2.3857 -1.3699 O 0 0 0 0 0 0 + 6.5410 2.9576 -0.2080 C 0 0 0 0 0 0 + 1.6569 -2.2146 -0.4978 C 0 0 0 0 0 0 + -3.3029 -3.5869 -1.7944 H 0 0 0 0 0 0 + -1.0215 -3.0635 -2.5768 H 0 0 0 0 0 0 + 0.3515 0.2791 -2.4790 H 0 0 0 0 0 0 + 0.6880 -1.3827 -2.9702 H 0 0 0 0 0 0 + 2.7801 -0.1435 -3.2347 H 0 0 0 0 0 0 + 4.7507 1.2900 -3.3095 H 0 0 0 0 0 0 + 4.6453 1.7386 0.9568 H 0 0 0 0 0 0 + -2.2958 1.7418 0.7189 H 0 0 0 0 0 0 + -3.9003 2.1721 1.2168 H 0 0 0 0 0 0 + -7.1382 -2.3566 0.5190 H 0 0 0 0 0 0 + -7.2721 -0.7992 1.3109 H 0 0 0 0 0 0 + 2.3082 0.3735 3.3080 H 0 0 0 0 0 0 + 2.9316 1.8164 2.4998 H 0 0 0 0 0 0 + 3.9591 0.3376 2.6778 H 0 0 0 0 0 0 + 7.4087 3.5398 -0.5332 H 0 0 0 0 0 0 + 6.8976 2.1793 0.4746 H 0 0 0 0 0 0 + 5.8490 3.6416 0.2940 H 0 0 0 0 0 0 + 2.2961 -2.1962 0.3912 H 0 0 0 0 0 0 + 2.1449 -2.8395 -1.2542 H 0 0 0 0 0 0 + 0.7243 -2.7033 -0.2006 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +21-16 + +> <Family> +I.1 + +> <PC_uM> +0.160000 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.016000 + +> <set> +0 + +$$$$ +21-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.0494 -0.1511 0.2609 N 0 0 0 0 0 0 + -5.0044 -1.4791 0.1732 C 0 0 0 0 0 0 + -3.8959 -2.2037 0.3201 N 0 0 0 0 0 0 + -2.7519 -1.5421 0.5703 C 0 0 0 0 0 0 + -2.6599 -0.1535 0.6884 C 0 0 0 0 0 0 + -3.8912 0.4874 0.5270 C 0 0 0 0 0 0 + -1.5733 -2.2551 0.7239 C 0 0 0 0 0 0 + -0.3634 -1.6112 0.9844 C 0 0 0 0 0 0 + -0.3526 -0.2283 1.0965 C 0 0 0 0 0 0 + -1.4859 0.5037 0.9453 N 0 0 0 0 0 0 + 0.9541 0.5086 1.3530 C 0 0 0 0 0 0 + 1.7299 0.6236 0.1245 N 0 0 0 0 0 0 + 2.9884 1.1937 -0.0002 C 0 0 0 0 0 0 + 3.5676 1.1655 -1.2858 C 0 0 0 0 0 0 + 4.8396 1.6833 -1.5507 C 0 0 0 0 0 0 + 5.5669 2.2436 -0.5102 C 0 0 0 0 0 0 + 5.0253 2.2815 0.7788 C 0 0 0 0 0 0 + 3.7492 1.7615 1.0474 C 0 0 0 0 0 0 + -3.9748 1.8749 0.5666 N 0 0 0 0 0 0 + -6.1638 -2.1407 -0.0843 N 0 0 0 0 0 0 + 3.1832 1.7838 2.2978 O 0 0 0 0 0 0 + 3.9446 2.3331 3.3707 C 0 0 0 0 0 0 + 5.2465 1.5774 -2.8519 O 0 0 0 0 0 0 + 6.5395 2.0939 -3.1646 C 0 0 0 0 0 0 + -1.5875 -3.3398 0.6369 H 0 0 0 0 0 0 + 0.5518 -2.1873 1.0923 H 0 0 0 0 0 0 + 1.5103 -0.0439 2.1193 H 0 0 0 0 0 0 + 0.7150 1.5045 1.7438 H 0 0 0 0 0 0 + 1.2451 0.3501 -0.7289 H 0 0 0 0 0 0 + 3.0100 0.7237 -2.1119 H 0 0 0 0 0 0 + 6.5593 2.6614 -0.6571 H 0 0 0 0 0 0 + 5.6372 2.7308 1.5570 H 0 0 0 0 0 0 + -3.2968 2.3655 1.1428 H 0 0 0 0 0 0 + -4.8999 2.2817 0.4875 H 0 0 0 0 0 0 + -6.1615 -3.1474 -0.1562 H 0 0 0 0 0 0 + -7.0215 -1.6216 -0.2011 H 0 0 0 0 0 0 + 3.3416 2.2514 4.2802 H 0 0 0 0 0 0 + 4.1516 3.3951 3.2035 H 0 0 0 0 0 0 + 4.8666 1.7650 3.5312 H 0 0 0 0 0 0 + 6.7120 1.9337 -4.2331 H 0 0 0 0 0 0 + 7.3206 1.5575 -2.6157 H 0 0 0 0 0 0 + 6.5886 3.1713 -2.9758 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +21-17 + +> <Family> +I.1 + +> <PC_uM> +4.400000 + +> <TG_uM> +0.120000 + +> <RL_uM> +0.280000 + +> <set> +0 + +$$$$ +21-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.6146 0.6589 1.3925 N 0 0 0 0 0 0 + -5.0134 -0.6022 1.2383 C 0 0 0 0 0 0 + -4.2580 -1.5703 0.7211 N 0 0 0 0 0 0 + -3.0131 -1.2429 0.3310 C 0 0 0 0 0 0 + -2.4702 0.0389 0.4394 C 0 0 0 0 0 0 + -3.3571 0.9581 1.0064 C 0 0 0 0 0 0 + -2.1936 -2.2167 -0.2180 C 0 0 0 0 0 0 + -0.8945 -1.9241 -0.6351 C 0 0 0 0 0 0 + -0.4222 -0.6273 -0.4918 C 0 0 0 0 0 0 + -1.1992 0.3529 0.0386 N 0 0 0 0 0 0 + 0.9936 -0.2704 -0.9264 C 0 0 0 0 0 0 + 1.9192 -0.1196 0.2162 N 0 0 0 0 0 0 + 3.0111 0.7556 0.0763 C 0 0 0 0 0 0 + 3.7060 0.8573 -1.1439 C 0 0 0 0 0 0 + 4.8065 1.7078 -1.3013 C 0 0 0 0 0 0 + 5.2306 2.4763 -0.2231 C 0 0 0 0 0 0 + 4.5601 2.3979 1.0023 C 0 0 0 0 0 0 + 3.4574 1.5497 1.1628 C 0 0 0 0 0 0 + -2.9981 2.2947 1.1406 N 0 0 0 0 0 0 + -6.2741 -0.9247 1.6318 N 0 0 0 0 0 0 + 2.7331 1.4471 2.3277 O 0 0 0 0 0 0 + 3.1540 2.2354 3.4381 C 0 0 0 0 0 0 + 5.3733 1.6886 -2.5463 O 0 0 0 0 0 0 + 6.4944 2.5465 -2.7556 C 0 0 0 0 0 0 + 2.1942 -1.3107 1.0247 C 0 0 0 0 0 0 + -2.5678 -3.2330 -0.3265 H 0 0 0 0 0 0 + -0.2709 -2.7066 -1.0593 H 0 0 0 0 0 0 + 0.9148 0.6754 -1.4791 H 0 0 0 0 0 0 + 1.3763 -1.0222 -1.6281 H 0 0 0 0 0 0 + 3.4065 0.2487 -1.9952 H 0 0 0 0 0 0 + 6.0798 3.1511 -0.2939 H 0 0 0 0 0 0 + 4.9273 3.0227 1.8123 H 0 0 0 0 0 0 + -2.0113 2.4997 1.2699 H 0 0 0 0 0 0 + -3.6652 2.9061 1.5972 H 0 0 0 0 0 0 + -6.6052 -1.8724 1.5269 H 0 0 0 0 0 0 + -6.8723 -0.2147 2.0277 H 0 0 0 0 0 0 + 2.4783 2.0218 4.2719 H 0 0 0 0 0 0 + 3.0777 3.3041 3.2133 H 0 0 0 0 0 0 + 4.1669 1.9640 3.7529 H 0 0 0 0 0 0 + 6.8221 2.4183 -3.7917 H 0 0 0 0 0 0 + 7.3292 2.2682 -2.1041 H 0 0 0 0 0 0 + 6.2163 3.5969 -2.6204 H 0 0 0 0 0 0 + 2.7744 -1.0838 1.9253 H 0 0 0 0 0 0 + 2.7535 -2.0474 0.4371 H 0 0 0 0 0 0 + 1.2642 -1.7773 1.3629 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +21-18 + +> <Family> +I.1 + +> <PC_uM> +0.210000 + +> <TG_uM> +0.025000 + +> <RL_uM> +0.050000 + +> <set> +0 + +$$$$ +21-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.9384 -0.5843 -0.6332 N 0 0 0 0 0 0 + -5.9039 -1.9082 -0.4947 C 0 0 0 0 0 0 + -4.8103 -2.6014 -0.1806 N 0 0 0 0 0 0 + -3.6712 -1.9108 0.0060 C 0 0 0 0 0 0 + -3.5698 -0.5223 -0.1055 C 0 0 0 0 0 0 + -4.7862 0.0863 -0.4268 C 0 0 0 0 0 0 + -2.5083 -2.5918 0.3303 C 0 0 0 0 0 0 + -1.3047 -1.9168 0.5359 C 0 0 0 0 0 0 + -1.2844 -0.5347 0.4165 C 0 0 0 0 0 0 + -2.4015 0.1650 0.0921 N 0 0 0 0 0 0 + 0.0129 0.2310 0.6184 C 0 0 0 0 0 0 + 0.8862 0.0947 -0.5420 N 0 0 0 0 0 0 + 2.1570 0.6263 -0.6353 C 0 0 0 0 0 0 + 2.8839 0.4234 -1.8167 C 0 0 0 0 0 0 + 4.1812 0.9159 -1.9653 C 0 0 0 0 0 0 + 4.7767 1.6068 -0.9141 C 0 0 0 0 0 0 + 4.0779 1.8422 0.2763 C 0 0 0 0 0 0 + 2.7761 1.3373 0.4063 C 0 0 0 0 0 0 + -4.8570 1.4609 -0.6242 N 0 0 0 0 0 0 + -7.0585 -2.6001 -0.6858 N 0 0 0 0 0 0 + 4.7490 2.5568 1.2350 O 0 0 0 0 0 0 + 4.0556 2.8294 2.4507 C 0 0 0 0 0 0 + 6.0395 2.1170 -1.0864 O 0 0 0 0 0 0 + 7.0150 1.1037 -0.8172 C 0 0 0 0 0 0 + -2.5302 -3.6755 0.4264 H 0 0 0 0 0 0 + -0.4018 -2.4688 0.7829 H 0 0 0 0 0 0 + 0.5039 -0.1500 1.5221 H 0 0 0 0 0 0 + -0.2237 1.2887 0.7846 H 0 0 0 0 0 0 + 0.4718 -0.3246 -1.3731 H 0 0 0 0 0 0 + 2.4380 -0.1258 -2.6454 H 0 0 0 0 0 0 + 4.7167 0.7569 -2.8981 H 0 0 0 0 0 0 + 2.2243 1.4994 1.3264 H 0 0 0 0 0 0 + -4.2000 2.0396 -0.1086 H 0 0 0 0 0 0 + -5.7736 1.8511 -0.8112 H 0 0 0 0 0 0 + -7.0639 -3.6042 -0.5833 H 0 0 0 0 0 0 + -7.9065 -2.1054 -0.9205 H 0 0 0 0 0 0 + 4.7231 3.4151 3.0901 H 0 0 0 0 0 0 + 3.8140 1.9028 2.9814 H 0 0 0 0 0 0 + 3.1586 3.4298 2.2670 H 0 0 0 0 0 0 + 8.0036 1.5679 -0.8809 H 0 0 0 0 0 0 + 6.9665 0.3032 -1.5632 H 0 0 0 0 0 0 + 6.8955 0.6944 0.1921 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +21-19 + +> <Family> +I.1 + +> <PC_uM> +0.900000 + +> <TG_uM> +0.090000 + +> <RL_uM> +0.060000 + +> <set> +0 + +$$$$ +21-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.3141 0.2142 -0.9766 N 0 0 0 0 0 0 + -5.8679 -0.8915 -0.4828 C 0 0 0 0 0 0 + -5.2070 -1.8156 0.2130 N 0 0 0 0 0 0 + -3.8953 -1.6090 0.4268 C 0 0 0 0 0 0 + -3.1932 -0.4923 -0.0307 C 0 0 0 0 0 0 + -4.0000 0.4038 -0.7376 C 0 0 0 0 0 0 + -3.1677 -2.5451 1.1449 C 0 0 0 0 0 0 + -1.8057 -2.3726 1.3951 C 0 0 0 0 0 0 + -1.1755 -1.2373 0.9075 C 0 0 0 0 0 0 + -1.8582 -0.2973 0.2023 N 0 0 0 0 0 0 + 0.3120 -1.0119 1.1622 C 0 0 0 0 0 0 + 1.1282 -1.0591 -0.0705 N 0 0 0 0 0 0 + 2.1129 -0.1154 -0.3339 C 0 0 0 0 0 0 + 2.4992 0.1859 -1.6515 C 0 0 0 0 0 0 + 3.4893 1.1316 -1.9330 C 0 0 0 0 0 0 + 4.1299 1.7884 -0.8884 C 0 0 0 0 0 0 + 3.7705 1.5352 0.4389 C 0 0 0 0 0 0 + 2.7762 0.5793 0.6988 C 0 0 0 0 0 0 + -3.4524 1.5456 -1.3112 N 0 0 0 0 0 0 + -7.1944 -1.0927 -0.7019 N 0 0 0 0 0 0 + 4.4486 2.2514 1.3916 O 0 0 0 0 0 0 + 4.0665 2.0546 2.7512 C 0 0 0 0 0 0 + 5.0720 2.7420 -1.1824 O 0 0 0 0 0 0 + 6.3436 2.1201 -1.3995 C 0 0 0 0 0 0 + 0.8970 -2.1574 -1.0101 C 0 0 0 0 0 0 + -3.6666 -3.4348 1.5243 H 0 0 0 0 0 0 + -1.2586 -3.1222 1.9605 H 0 0 0 0 0 0 + 0.6990 -1.7517 1.8732 H 0 0 0 0 0 0 + 0.3754 -0.0325 1.6516 H 0 0 0 0 0 0 + 2.0127 -0.2970 -2.4975 H 0 0 0 0 0 0 + 3.7470 1.3515 -2.9664 H 0 0 0 0 0 0 + 2.5255 0.3414 1.7278 H 0 0 0 0 0 0 + -2.6363 1.9487 -0.8598 H 0 0 0 0 0 0 + -4.0922 2.1805 -1.7745 H 0 0 0 0 0 0 + -7.6435 -1.9187 -0.3350 H 0 0 0 0 0 0 + -7.7263 -0.4079 -1.2187 H 0 0 0 0 0 0 + 4.6726 2.7257 3.3673 H 0 0 0 0 0 0 + 4.2748 1.0288 3.0720 H 0 0 0 0 0 0 + 3.0149 2.3165 2.9078 H 0 0 0 0 0 0 + 7.0786 2.9135 -1.5643 H 0 0 0 0 0 0 + 6.3242 1.4844 -2.2913 H 0 0 0 0 0 0 + 6.6576 1.5415 -0.5235 H 0 0 0 0 0 0 + 0.2440 -1.8335 -1.8275 H 0 0 0 0 0 0 + 0.4261 -3.0131 -0.5146 H 0 0 0 0 0 0 + 1.8388 -2.5297 -1.4297 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +21-20 + +> <Family> +I.1 + +> <PC_uM> +0.091000 + +> <TG_uM> +0.009800 + +> <RL_uM> +0.002700 + +> <set> +0 + +$$$$ +21-21 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -5.1033 0.1231 -0.1212 N 0 0 0 0 0 0 + -5.1323 -1.1298 0.3288 C 0 0 0 0 0 0 + -4.0699 -1.7844 0.7956 N 0 0 0 0 0 0 + -2.8950 -1.1297 0.8072 C 0 0 0 0 0 0 + -2.7263 0.1849 0.3666 C 0 0 0 0 0 0 + -3.9158 0.7621 -0.0859 C 0 0 0 0 0 0 + -1.7619 -1.7746 1.2779 C 0 0 0 0 0 0 + -0.5224 -1.1354 1.3080 C 0 0 0 0 0 0 + -0.4358 0.1751 0.8619 C 0 0 0 0 0 0 + -1.5219 0.8370 0.3874 N 0 0 0 0 0 0 + 0.9030 0.8924 0.8546 C 0 0 0 0 0 0 + 1.6940 0.4696 -0.3030 N 0 0 0 0 0 0 + 3.0277 0.8761 -0.3792 C 0 0 0 0 0 0 + 3.3718 1.8287 -1.3520 C 0 0 0 0 0 0 + 4.6730 2.3312 -1.4477 C 0 0 0 0 0 0 + 5.6511 1.8886 -0.5633 C 0 0 0 0 0 0 + 5.3427 0.9461 0.4120 C 0 0 0 0 0 0 + 4.0395 0.4445 0.5045 C 0 0 0 0 0 0 + -3.9210 2.0514 -0.6066 N 0 0 0 0 0 0 + -6.3225 -1.7866 0.3095 N 0 0 0 0 0 0 + 3.7514 -0.7866 1.6901 Cl 0 0 0 0 0 0 + 7.2533 2.5066 -0.6807 Cl 0 0 0 0 0 0 + -1.8364 -2.8022 1.6283 H 0 0 0 0 0 0 + 0.3573 -1.6612 1.6692 H 0 0 0 0 0 0 + 1.4074 0.7030 1.8074 H 0 0 0 0 0 0 + 0.7263 1.9736 0.7968 H 0 0 0 0 0 0 + 1.1689 0.5159 -1.1774 H 0 0 0 0 0 0 + 2.6175 2.1994 -2.0448 H 0 0 0 0 0 0 + 4.9075 3.0690 -2.2116 H 0 0 0 0 0 0 + 6.1135 0.5947 1.0927 H 0 0 0 0 0 0 + -3.2273 2.7013 -0.2477 H 0 0 0 0 0 0 + -4.8198 2.4329 -0.8791 H 0 0 0 0 0 0 + -6.3759 -2.7376 0.6433 H 0 0 0 0 0 0 + -7.1465 -1.3201 -0.0401 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-21 + +> <Family> +I.1 + +> <PC_uM> +0.730000 + +> <TG_uM> +0.050000 + +> <RL_uM> +0.088000 + +> <set> +1 + +$$$$ +21-22 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.7686 0.6436 1.3463 N 0 0 0 0 0 0 + -5.2143 -0.5676 1.0183 C 0 0 0 0 0 0 + -4.4989 -1.4774 0.3581 N 0 0 0 0 0 0 + -3.2463 -1.1409 0.0022 C 0 0 0 0 0 0 + -2.6564 0.0924 0.2854 C 0 0 0 0 0 0 + -3.5042 0.9511 0.9901 C 0 0 0 0 0 0 + -2.4676 -2.0540 -0.6916 C 0 0 0 0 0 0 + -1.1624 -1.7500 -1.0803 C 0 0 0 0 0 0 + -0.6426 -0.5043 -0.7598 C 0 0 0 0 0 0 + -1.3787 0.4162 -0.0841 N 0 0 0 0 0 0 + 0.7818 -0.1383 -1.1541 C 0 0 0 0 0 0 + 1.7184 -0.2279 -0.0153 N 0 0 0 0 0 0 + 2.8192 0.6426 -0.0159 C 0 0 0 0 0 0 + 3.5960 0.8196 -1.1741 C 0 0 0 0 0 0 + 4.7083 1.6681 -1.1792 C 0 0 0 0 0 0 + 5.0632 2.3536 -0.0217 C 0 0 0 0 0 0 + 4.3187 2.2008 1.1426 C 0 0 0 0 0 0 + 3.2073 1.3515 1.1448 C 0 0 0 0 0 0 + -3.0952 2.2413 1.3093 N 0 0 0 0 0 0 + -6.4829 -0.8991 1.3775 N 0 0 0 0 0 0 + 2.2982 1.2339 2.6173 Cl 0 0 0 0 0 0 + 6.4323 3.3971 -0.0317 Cl 0 0 0 0 0 0 + 2.0132 -1.5617 0.5133 C 0 0 0 0 0 0 + -2.8794 -3.0307 -0.9386 H 0 0 0 0 0 0 + -0.5708 -2.4848 -1.6198 H 0 0 0 0 0 0 + 0.7425 0.8912 -1.5351 H 0 0 0 0 0 0 + 1.1237 -0.7724 -1.9818 H 0 0 0 0 0 0 + 3.3557 0.2827 -2.0900 H 0 0 0 0 0 0 + 5.2908 1.7809 -2.0909 H 0 0 0 0 0 0 + 4.5964 2.7414 2.0434 H 0 0 0 0 0 0 + -2.1002 2.3904 1.4518 H 0 0 0 0 0 0 + -3.7350 2.8042 1.8578 H 0 0 0 0 0 0 + -6.8492 -1.8093 1.1406 H 0 0 0 0 0 0 + -7.0528 -0.2322 1.8766 H 0 0 0 0 0 0 + 2.6205 -1.5192 1.4241 H 0 0 0 0 0 0 + 2.5529 -2.1590 -0.2303 H 0 0 0 0 0 0 + 1.0913 -2.0902 0.7740 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +21-22 + +> <Family> +I.1 + +> <PC_uM> +0.500000 + +> <TG_uM> +0.050000 + +> <RL_uM> +0.058000 + +> <set> +0 + +$$$$ +21-23 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.5584 -1.5029 0.9634 N 0 0 0 0 0 0 + -4.5062 -2.7385 0.4695 C 0 0 0 0 0 0 + -3.3839 -3.3487 0.0908 N 0 0 0 0 0 0 + -2.2328 -2.6656 0.2224 C 0 0 0 0 0 0 + -2.1469 -1.3651 0.7242 C 0 0 0 0 0 0 + -3.3919 -0.8341 1.0718 C 0 0 0 0 0 0 + -1.0406 -3.2624 -0.1573 C 0 0 0 0 0 0 + 0.1772 -2.5923 -0.0391 C 0 0 0 0 0 0 + 0.1831 -1.3059 0.4789 C 0 0 0 0 0 0 + -0.9654 -0.6842 0.8505 N 0 0 0 0 0 0 + 1.4852 -0.5335 0.5951 C 0 0 0 0 0 0 + 1.7814 0.1424 -0.6702 N 0 0 0 0 0 0 + 3.0166 0.7851 -0.7980 C 0 0 0 0 0 0 + 3.0329 2.1900 -0.8046 C 0 0 0 0 0 0 + 4.2374 2.8948 -0.8611 C 0 0 0 0 0 0 + 5.4514 2.2167 -0.9075 C 0 0 0 0 0 0 + 5.4598 0.8222 -0.9020 C 0 0 0 0 0 0 + 4.2550 0.1106 -0.8451 C 0 0 0 0 0 0 + -3.4855 0.4341 1.6344 N 0 0 0 0 0 0 + -5.6730 -3.4248 0.3441 N 0 0 0 0 0 0 + 4.3524 -1.6175 -0.9198 Cl 0 0 0 0 0 0 + 4.2207 4.6167 -0.8646 Cl 0 0 0 0 0 0 + -1.0516 -4.2733 -0.5600 H 0 0 0 0 0 0 + 1.0998 -3.0728 -0.3534 H 0 0 0 0 0 0 + 2.2795 -1.2198 0.9048 H 0 0 0 0 0 0 + 1.3809 0.2141 1.3912 H 0 0 0 0 0 0 + 0.9781 0.6517 -1.0415 H 0 0 0 0 0 0 + 2.0954 2.7401 -0.7538 H 0 0 0 0 0 0 + 6.3918 2.7611 -0.9521 H 0 0 0 0 0 0 + 6.4104 0.2956 -0.9503 H 0 0 0 0 0 0 + -2.7776 1.1134 1.3696 H 0 0 0 0 0 0 + -4.4175 0.7840 1.8256 H 0 0 0 0 0 0 + -5.6652 -4.3641 -0.0253 H 0 0 0 0 0 0 + -6.5412 -2.9919 0.6225 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-23 + +> <Family> +I.1 + +> <PC_uM> +1.600000 + +> <TG_uM> +0.091000 + +> <RL_uM> +0.200000 + +> <set> +0 + +$$$$ +21-24 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.4884 -1.9683 1.4345 N 0 0 0 0 0 0 + -4.2719 -3.2112 1.0085 C 0 0 0 0 0 0 + -3.0849 -3.6754 0.6201 N 0 0 0 0 0 0 + -2.0426 -2.8267 0.6671 C 0 0 0 0 0 0 + -2.1320 -1.4993 1.0909 C 0 0 0 0 0 0 + -3.4294 -1.1331 1.4585 C 0 0 0 0 0 0 + -0.7880 -3.2673 0.2764 C 0 0 0 0 0 0 + 0.3218 -2.4224 0.3083 C 0 0 0 0 0 0 + 0.1555 -1.1168 0.7447 C 0 0 0 0 0 0 + -1.0596 -0.6484 1.1302 N 0 0 0 0 0 0 + 1.3340 -0.1553 0.7766 C 0 0 0 0 0 0 + 1.7086 0.3391 -0.5684 N 0 0 0 0 0 0 + 3.0060 0.8823 -0.6306 C 0 0 0 0 0 0 + 3.2127 2.2703 -0.5279 C 0 0 0 0 0 0 + 4.5004 2.8130 -0.5663 C 0 0 0 0 0 0 + 5.6128 1.9896 -0.7053 C 0 0 0 0 0 0 + 5.4371 0.6110 -0.8082 C 0 0 0 0 0 0 + 4.1497 0.0620 -0.7709 C 0 0 0 0 0 0 + -3.6892 0.1402 1.9532 N 0 0 0 0 0 0 + -5.3293 -4.0646 0.9681 N 0 0 0 0 0 0 + 4.0149 -1.6559 -0.9473 Cl 0 0 0 0 0 0 + 4.7130 4.5169 -0.4336 Cl 0 0 0 0 0 0 + 0.6661 1.0210 -1.3401 C 0 0 0 0 0 0 + -0.6625 -4.2930 -0.0651 H 0 0 0 0 0 0 + 1.2941 -2.7875 -0.0086 H 0 0 0 0 0 0 + 2.1722 -0.6704 1.2633 H 0 0 0 0 0 0 + 1.0791 0.6989 1.4177 H 0 0 0 0 0 0 + 2.3672 2.9416 -0.3989 H 0 0 0 0 0 0 + 6.6157 2.4089 -0.7355 H 0 0 0 0 0 0 + 6.3083 -0.0304 -0.9226 H 0 0 0 0 0 0 + -3.0968 0.8974 1.6246 H 0 0 0 0 0 0 + -4.6554 0.3626 2.1639 H 0 0 0 0 0 0 + -5.1960 -5.0134 0.6506 H 0 0 0 0 0 0 + -6.2423 -3.7451 1.2565 H 0 0 0 0 0 0 + 1.0400 1.3232 -2.3252 H 0 0 0 0 0 0 + 0.2936 1.9063 -0.8135 H 0 0 0 0 0 0 + -0.1809 0.3513 -1.5205 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +21-24 + +> <Family> +I.1 + +> <PC_uM> +0.150000 + +> <TG_uM> +0.025000 + +> <RL_uM> +0.047000 + +> <set> +0 + +$$$$ +21-25 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.5743 -1.2518 1.0046 N 0 0 0 0 0 0 + -4.5061 -2.4761 0.4855 C 0 0 0 0 0 0 + -3.3777 -3.0586 0.0820 N 0 0 0 0 0 0 + -2.2374 -2.3573 0.2133 C 0 0 0 0 0 0 + -2.1688 -1.0654 0.7395 C 0 0 0 0 0 0 + -3.4186 -0.5643 1.1127 C 0 0 0 0 0 0 + -1.0394 -2.9251 -0.1914 C 0 0 0 0 0 0 + 0.1671 -2.2348 -0.0746 C 0 0 0 0 0 0 + 0.1558 -0.9576 0.4659 C 0 0 0 0 0 0 + -0.9986 -0.3652 0.8648 N 0 0 0 0 0 0 + 1.4458 -0.1651 0.5802 C 0 0 0 0 0 0 + 1.7789 0.4371 -0.7123 N 0 0 0 0 0 0 + 3.0212 1.0884 -0.8210 C 0 0 0 0 0 0 + 3.0780 2.4994 -0.8726 C 0 0 0 0 0 0 + 4.2967 3.1848 -0.9145 C 0 0 0 0 0 0 + 5.4942 2.4759 -0.9018 C 0 0 0 0 0 0 + 5.4714 1.0840 -0.8540 C 0 0 0 0 0 0 + 4.2510 0.3967 -0.8130 C 0 0 0 0 0 0 + -3.5280 0.6901 1.7029 N 0 0 0 0 0 0 + -5.6619 -3.1807 0.3602 N 0 0 0 0 0 0 + 4.3246 -1.3357 -0.8340 Cl 0 0 0 0 0 0 + 1.6226 3.4422 -0.8785 Cl 0 0 0 0 0 0 + -1.0370 -3.9281 -0.6134 H 0 0 0 0 0 0 + 1.0950 -2.6914 -0.4083 H 0 0 0 0 0 0 + 2.2337 -0.8261 0.9554 H 0 0 0 0 0 0 + 1.3098 0.6266 1.3275 H 0 0 0 0 0 0 + 0.9997 0.9702 -1.1035 H 0 0 0 0 0 0 + 4.3185 4.2718 -0.9535 H 0 0 0 0 0 0 + 6.4441 3.0063 -0.9348 H 0 0 0 0 0 0 + 6.4121 0.5367 -0.8575 H 0 0 0 0 0 0 + -2.8352 1.3871 1.4447 H 0 0 0 0 0 0 + -4.4635 1.0185 1.9133 H 0 0 0 0 0 0 + -5.6418 -4.1124 -0.0277 H 0 0 0 0 0 0 + -6.5342 -2.7693 0.6579 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 22 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-25 + +> <Family> +I.1 + +> <PC_uM> +1.000000 + +> <TG_uM> +0.028000 + +> <RL_uM> +0.082000 + +> <set> +0 + +$$$$ +21-26 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.5229 -1.9135 1.1284 N 0 0 0 0 0 0 + -4.0734 -3.1536 0.9459 C 0 0 0 0 0 0 + -2.7880 -3.4720 0.7997 N 0 0 0 0 0 0 + -1.8928 -2.4690 0.8419 C 0 0 0 0 0 0 + -2.2297 -1.1259 1.0238 C 0 0 0 0 0 0 + -3.6063 -0.9242 1.1530 C 0 0 0 0 0 0 + -0.5440 -2.7546 0.6999 C 0 0 0 0 0 0 + 0.4195 -1.7466 0.7369 C 0 0 0 0 0 0 + 0.0075 -0.4352 0.9210 C 0 0 0 0 0 0 + -1.3049 -0.1167 1.0618 N 0 0 0 0 0 0 + 1.0275 0.6932 0.9479 C 0 0 0 0 0 0 + 1.5628 0.9648 -0.3951 N 0 0 0 0 0 0 + 2.9354 1.2365 -0.5140 C 0 0 0 0 0 0 + 3.5706 2.3463 0.0903 C 0 0 0 0 0 0 + 4.9465 2.5703 -0.0592 C 0 0 0 0 0 0 + 5.7242 1.7018 -0.8194 C 0 0 0 0 0 0 + 5.1279 0.6076 -1.4368 C 0 0 0 0 0 0 + 3.7544 0.3799 -1.2889 C 0 0 0 0 0 0 + -4.1132 0.3479 1.3942 N 0 0 0 0 0 0 + -4.9838 -4.1624 0.9087 N 0 0 0 0 0 0 + 3.0937 -1.0121 -2.0879 Cl 0 0 0 0 0 0 + 2.6965 3.5171 1.0237 Cl 0 0 0 0 0 0 + 0.7025 1.6570 -1.3506 C 0 0 0 0 0 0 + -0.2262 -3.7850 0.5540 H 0 0 0 0 0 0 + 1.4717 -1.9895 0.6174 H 0 0 0 0 0 0 + 1.8245 0.4044 1.6459 H 0 0 0 0 0 0 + 0.5504 1.5919 1.3565 H 0 0 0 0 0 0 + 5.4194 3.4296 0.4129 H 0 0 0 0 0 0 + 6.7916 1.8807 -0.9335 H 0 0 0 0 0 0 + 5.7385 -0.0673 -2.0330 H 0 0 0 0 0 0 + -3.5877 1.1361 1.0274 H 0 0 0 0 0 0 + -5.1217 0.4398 1.4379 H 0 0 0 0 0 0 + -4.6735 -5.1133 0.7740 H 0 0 0 0 0 0 + -5.9654 -3.9553 1.0190 H 0 0 0 0 0 0 + 1.1012 1.5862 -2.3689 H 0 0 0 0 0 0 + 0.5975 2.7158 -1.0922 H 0 0 0 0 0 0 + -0.2979 1.2128 -1.3669 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 22 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +21-26 + +> <Family> +I.1 + +> <PC_uM> +0.170000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.048000 + +> <set> +1 + +$$$$ +21-27 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -5.1050 0.2711 0.1933 N 0 0 0 0 0 0 + -5.1442 -1.0598 0.1697 C 0 0 0 0 0 0 + -4.0783 -1.8448 0.3209 N 0 0 0 0 0 0 + -2.8890 -1.2452 0.5080 C 0 0 0 0 0 0 + -2.7087 0.1388 0.5569 C 0 0 0 0 0 0 + -3.9024 0.8476 0.3964 C 0 0 0 0 0 0 + -1.7524 -2.0230 0.6636 C 0 0 0 0 0 0 + -0.4983 -1.4449 0.8616 C 0 0 0 0 0 0 + -0.3998 -0.0620 0.9089 C 0 0 0 0 0 0 + -1.4895 0.7321 0.7519 N 0 0 0 0 0 0 + 0.9537 0.6020 1.0998 C 0 0 0 0 0 0 + 1.7068 0.6143 -0.1496 N 0 0 0 0 0 0 + 2.9940 1.0916 -0.2825 C 0 0 0 0 0 0 + 3.5973 1.0620 -1.5471 C 0 0 0 0 0 0 + 4.9081 1.5103 -1.7435 C 0 0 0 0 0 0 + 5.6482 1.9943 -0.6669 C 0 0 0 0 0 0 + 5.0703 2.0236 0.6042 C 0 0 0 0 0 0 + 3.7554 1.5713 0.7896 C 0 0 0 0 0 0 + -3.8994 2.2378 0.3683 N 0 0 0 0 0 0 + -6.3492 -1.6590 -0.0228 N 0 0 0 0 0 0 + 5.9261 2.6037 1.9922 Cl 0 0 0 0 0 0 + 7.2616 2.5352 -0.9680 Cl 0 0 0 0 0 0 + -1.8359 -3.1075 0.6285 H 0 0 0 0 0 0 + 0.3826 -2.0715 0.9727 H 0 0 0 0 0 0 + 1.5011 0.0600 1.8804 H 0 0 0 0 0 0 + 0.7967 1.6288 1.4510 H 0 0 0 0 0 0 + 1.1830 0.3843 -0.9930 H 0 0 0 0 0 0 + 3.0446 0.6836 -2.4067 H 0 0 0 0 0 0 + 5.3385 1.4738 -2.7418 H 0 0 0 0 0 0 + 3.3343 1.6040 1.7913 H 0 0 0 0 0 0 + -3.1762 2.7131 0.9008 H 0 0 0 0 0 0 + -4.7997 2.6972 0.2920 H 0 0 0 0 0 0 + -6.4105 -2.6662 -0.0448 H 0 0 0 0 0 0 + -7.1770 -1.0935 -0.1399 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-27 + +> <Family> +I.1 + +> <PC_uM> +0.410000 + +> <TG_uM> +0.057000 + +> <RL_uM> +0.054000 + +> <set> +0 + +$$$$ +21-28 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.5803 0.7380 1.2768 N 0 0 0 0 0 0 + -5.1102 -0.4535 1.0067 C 0 0 0 0 0 0 + -4.4569 -1.4464 0.4044 N 0 0 0 0 0 0 + -3.1798 -1.2208 0.0479 C 0 0 0 0 0 0 + -2.5040 -0.0203 0.2741 C 0 0 0 0 0 0 + -3.2936 0.9337 0.9218 C 0 0 0 0 0 0 + -2.4633 -2.2233 -0.5869 C 0 0 0 0 0 0 + -1.1358 -2.0360 -0.9743 C 0 0 0 0 0 0 + -0.5286 -0.8170 -0.7105 C 0 0 0 0 0 0 + -1.2022 0.1895 -0.0943 N 0 0 0 0 0 0 + 0.9215 -0.5739 -1.1186 C 0 0 0 0 0 0 + 1.8291 -0.3700 0.0325 N 0 0 0 0 0 0 + 2.8290 0.5930 0.0102 C 0 0 0 0 0 0 + 3.3612 1.0869 -1.1919 C 0 0 0 0 0 0 + 4.3717 2.0585 -1.2139 C 0 0 0 0 0 0 + 4.8825 2.5661 -0.0230 C 0 0 0 0 0 0 + 4.3788 2.0950 1.1887 C 0 0 0 0 0 0 + 3.3681 1.1210 1.1973 C 0 0 0 0 0 0 + -2.7942 2.2055 1.1794 N 0 0 0 0 0 0 + -6.4027 -0.6730 1.3662 N 0 0 0 0 0 0 + 4.9553 2.6738 2.7145 Cl 0 0 0 0 0 0 + 6.1267 3.7613 -0.1141 Cl 0 0 0 0 0 0 + 1.7091 -1.2741 1.1779 C 0 0 0 0 0 0 + -2.9433 -3.1790 -0.7890 H 0 0 0 0 0 0 + -0.5963 -2.8393 -1.4689 H 0 0 0 0 0 0 + 0.8918 0.3104 -1.7667 H 0 0 0 0 0 0 + 1.2978 -1.4068 -1.7245 H 0 0 0 0 0 0 + 3.0215 0.7065 -2.1537 H 0 0 0 0 0 0 + 4.7537 2.4041 -2.1723 H 0 0 0 0 0 0 + 2.9866 0.7910 2.1614 H 0 0 0 0 0 0 + -1.7921 2.2908 1.3237 H 0 0 0 0 0 0 + -3.3958 2.8417 1.6898 H 0 0 0 0 0 0 + -6.8318 -1.5660 1.1737 H 0 0 0 0 0 0 + -6.9272 0.0589 1.8225 H 0 0 0 0 0 0 + 1.1482 -0.7950 1.9873 H 0 0 0 0 0 0 + 2.6939 -1.5755 1.5534 H 0 0 0 0 0 0 + 1.1926 -2.2007 0.9064 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +21-28 + +> <Family> +I.1 + +> <PC_uM> +0.038000 + +> <TG_uM> +0.027000 + +> <RL_uM> +0.017000 + +> <set> +0 + +$$$$ +21-29 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.0740 -1.4584 1.1659 N 0 0 0 0 0 0 + -5.3440 -2.7619 1.1320 C 0 0 0 0 0 0 + -4.4239 -3.7154 0.9927 N 0 0 0 0 0 0 + -3.1416 -3.3268 0.8734 C 0 0 0 0 0 0 + -2.7229 -1.9945 0.8914 C 0 0 0 0 0 0 + -3.7791 -1.0956 1.0608 C 0 0 0 0 0 0 + -2.1505 -4.2844 0.7227 C 0 0 0 0 0 0 + -0.8074 -3.9289 0.5930 C 0 0 0 0 0 0 + -0.4688 -2.5845 0.6115 C 0 0 0 0 0 0 + -1.4133 -1.6167 0.7662 N 0 0 0 0 0 0 + 0.9934 -2.1727 0.4818 C 0 0 0 0 0 0 + 1.1140 -0.7282 0.3127 N 0 0 0 0 0 0 + 2.2923 -0.0269 0.1818 C 0 0 0 0 0 0 + 2.2288 1.3674 0.0209 C 0 0 0 0 0 0 + 3.3831 2.1425 -0.1214 C 0 0 0 0 0 0 + 4.6296 1.5002 -0.1150 C 0 0 0 0 0 0 + 4.7285 0.1118 0.0594 C 0 0 0 0 0 0 + 3.5542 -0.6385 0.1946 C 0 0 0 0 0 0 + -3.5454 0.2756 1.0613 N 0 0 0 0 0 0 + -6.6431 -3.1467 1.2453 N 0 0 0 0 0 0 + 5.9995 -0.4042 0.0811 O 0 0 0 0 0 0 + 6.1312 -1.8088 0.2892 C 0 0 0 0 0 0 + 5.7799 2.2544 -0.2075 O 0 0 0 0 0 0 + 6.1558 2.4036 -1.5814 C 0 0 0 0 0 0 + 3.4043 3.5061 -0.2646 O 0 0 0 0 0 0 + 2.1452 4.1727 -0.3335 C 0 0 0 0 0 0 + -2.4227 -5.3380 0.7043 H 0 0 0 0 0 0 + -0.0478 -4.6977 0.4781 H 0 0 0 0 0 0 + 1.4252 -2.6816 -0.3876 H 0 0 0 0 0 0 + 1.5206 -2.4912 1.3884 H 0 0 0 0 0 0 + 0.2218 -0.2315 0.3417 H 0 0 0 0 0 0 + 1.2457 1.8318 0.0158 H 0 0 0 0 0 0 + 3.6094 -1.7150 0.3188 H 0 0 0 0 0 0 + -2.6481 0.5903 1.4190 H 0 0 0 0 0 0 + -4.3460 0.8746 1.2286 H 0 0 0 0 0 0 + -6.8807 -4.1272 1.2164 H 0 0 0 0 0 0 + -7.3644 -2.4493 1.3540 H 0 0 0 0 0 0 + 7.1997 -2.0435 0.3001 H 0 0 0 0 0 0 + 5.6740 -2.3720 -0.5308 H 0 0 0 0 0 0 + 5.7144 -2.1049 1.2575 H 0 0 0 0 0 0 + 7.0639 3.0129 -1.6124 H 0 0 0 0 0 0 + 5.3793 2.9233 -2.1528 H 0 0 0 0 0 0 + 6.3808 1.4339 -2.0380 H 0 0 0 0 0 0 + 2.3418 5.2401 -0.4725 H 0 0 0 0 0 0 + 1.5869 4.0549 0.6008 H 0 0 0 0 0 0 + 1.5619 3.8265 -1.1932 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +21-29 + +> <Family> +I.1 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.040000 + +> <RL_uM> +0.200000 + +> <set> +0 + +$$$$ +21-30 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -5.1003 0.2781 0.4789 N 0 0 0 0 0 0 + -5.1425 -1.0513 0.4143 C 0 0 0 0 0 0 + -4.0769 -1.8428 0.5301 N 0 0 0 0 0 0 + -2.8851 -1.2517 0.7287 C 0 0 0 0 0 0 + -2.7009 0.1301 0.8148 C 0 0 0 0 0 0 + -3.8910 0.8467 0.6636 C 0 0 0 0 0 0 + -1.7498 -2.0360 0.8593 C 0 0 0 0 0 0 + -0.4936 -1.4663 1.0689 C 0 0 0 0 0 0 + -0.3914 -0.0854 1.1518 C 0 0 0 0 0 0 + -1.4791 0.7152 1.0171 N 0 0 0 0 0 0 + 0.9646 0.5703 1.3527 C 0 0 0 0 0 0 + 1.7056 0.6228 0.0965 N 0 0 0 0 0 0 + 2.9921 1.1028 -0.0345 C 0 0 0 0 0 0 + 3.5842 1.1141 -1.3032 C 0 0 0 0 0 0 + 4.8958 1.5691 -1.4978 C 0 0 0 0 0 0 + 5.6554 2.0216 -0.4142 C 0 0 0 0 0 0 + 5.0773 2.0055 0.8601 C 0 0 0 0 0 0 + 3.7634 1.5474 1.0428 C 0 0 0 0 0 0 + -3.8980 2.2331 0.7720 N 0 0 0 0 0 0 + -6.3516 -1.6418 0.2203 N 0 0 0 0 0 0 + 5.9323 2.5390 2.2709 Cl 0 0 0 0 0 0 + 7.2807 2.5881 -0.6448 Cl 0 0 0 0 0 0 + 5.5137 1.5393 -3.1165 Cl 0 0 0 0 0 0 + -1.8359 -3.1191 0.7953 H 0 0 0 0 0 0 + 0.3862 -2.0978 1.1604 H 0 0 0 0 0 0 + 1.5192 0.0024 2.1093 H 0 0 0 0 0 0 + 0.8128 1.5853 1.7387 H 0 0 0 0 0 0 + 1.1724 0.4155 -0.7471 H 0 0 0 0 0 0 + 3.0138 0.7615 -2.1614 H 0 0 0 0 0 0 + 3.3516 1.5485 2.0493 H 0 0 0 0 0 0 + -3.0531 2.7252 0.4953 H 0 0 0 0 0 0 + -4.7826 2.7016 0.6123 H 0 0 0 0 0 0 + -6.4165 -2.6479 0.1727 H 0 0 0 0 0 0 + -7.1796 -1.0712 0.1337 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-30 + +> <Family> +I.1 + +> <PC_uM> +0.660000 + +> <TG_uM> +0.087000 + +> <RL_uM> +0.044000 + +> <set> +0 + +$$$$ +21-31 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.5903 -2.4101 1.1844 N 0 0 0 0 0 0 + -4.1940 -3.4088 0.3976 C 0 0 0 0 0 0 + -2.9546 -3.5479 -0.0717 N 0 0 0 0 0 0 + -2.0503 -2.6162 0.2812 C 0 0 0 0 0 0 + -2.3327 -1.5232 1.1014 C 0 0 0 0 0 0 + -3.6614 -1.4960 1.5323 C 0 0 0 0 0 0 + -0.7470 -2.7220 -0.1779 C 0 0 0 0 0 0 + 0.2265 -1.7842 0.1703 C 0 0 0 0 0 0 + -0.1276 -0.7258 0.9928 C 0 0 0 0 0 0 + -1.3972 -0.5879 1.4563 N 0 0 0 0 0 0 + 0.8950 0.3215 1.4096 C 0 0 0 0 0 0 + 1.3178 1.1783 0.2794 N 0 0 0 0 0 0 + 2.5596 1.0970 -0.3364 C 0 0 0 0 0 0 + 2.9560 2.0148 -1.3263 C 0 0 0 0 0 0 + 4.2127 1.9584 -1.9552 C 0 0 0 0 0 0 + 5.1321 0.9664 -1.6139 C 0 0 0 0 0 0 + 4.7644 0.0361 -0.6412 C 0 0 0 0 0 0 + 3.5032 0.1061 -0.0209 C 0 0 0 0 0 0 + -4.1255 -0.4479 2.3198 N 0 0 0 0 0 0 + -5.1110 -4.3506 0.0515 N 0 0 0 0 0 0 + 5.8204 -1.2466 -0.1428 Cl 0 0 0 0 0 0 + 6.6881 0.8905 -2.3783 Cl 0 0 0 0 0 0 + 4.5554 3.1648 -3.1526 Cl 0 0 0 0 0 0 + 0.3343 2.1847 -0.1415 C 0 0 0 0 0 0 + -0.4731 -3.5549 -0.8223 H 0 0 0 0 0 0 + 1.2399 -1.8925 -0.2035 H 0 0 0 0 0 0 + 1.7259 -0.1651 1.9288 H 0 0 0 0 0 0 + 0.4384 0.9633 2.1758 H 0 0 0 0 0 0 + 2.2865 2.8159 -1.6328 H 0 0 0 0 0 0 + 3.2839 -0.6580 0.7197 H 0 0 0 0 0 0 + -3.4554 0.0003 2.9382 H 0 0 0 0 0 0 + -5.0857 -0.5071 2.6396 H 0 0 0 0 0 0 + -4.8367 -5.1263 -0.5326 H 0 0 0 0 0 0 + -6.0558 -4.2824 0.3994 H 0 0 0 0 0 0 + 0.0896 2.0710 -1.2033 H 0 0 0 0 0 0 + 0.7130 3.1955 0.0433 H 0 0 0 0 0 0 + -0.6060 2.0923 0.4136 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 24 35 1 0 0 0 + 24 36 1 0 0 0 + 24 37 1 0 0 0 +M END +> <Name> +21-31 + +> <Family> +I.1 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.038000 + +> <RL_uM> +0.087000 + +> <set> +0 + +$$$$ +21-32 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.8639 -1.2237 0.9173 N 0 0 0 0 0 0 + -4.7863 -2.4680 0.4496 C 0 0 0 0 0 0 + -3.6501 -3.0675 0.0956 N 0 0 0 0 0 0 + -2.5123 -2.3609 0.2197 C 0 0 0 0 0 0 + -2.4526 -1.0506 0.6997 C 0 0 0 0 0 0 + -3.7070 -0.5423 1.0473 C 0 0 0 0 0 0 + -1.3074 -2.9411 -0.1454 C 0 0 0 0 0 0 + -0.1028 -2.2458 -0.0340 C 0 0 0 0 0 0 + -0.1231 -0.9516 0.4635 C 0 0 0 0 0 0 + -1.2841 -0.3475 0.8237 N 0 0 0 0 0 0 + 1.1645 -0.1546 0.5752 C 0 0 0 0 0 0 + 1.4976 0.4441 -0.7195 N 0 0 0 0 0 0 + 2.7402 1.0921 -0.8338 C 0 0 0 0 0 0 + 2.7997 2.5030 -0.8904 C 0 0 0 0 0 0 + 4.0173 3.1869 -0.9357 C 0 0 0 0 0 0 + 5.2061 2.4673 -0.9218 C 0 0 0 0 0 0 + 5.1901 1.0774 -0.8712 C 0 0 0 0 0 0 + 3.9681 0.3969 -0.8267 C 0 0 0 0 0 0 + -3.8375 0.7669 1.4972 N 0 0 0 0 0 0 + -5.9413 -3.1736 0.3219 N 0 0 0 0 0 0 + 6.7108 3.3029 -0.9737 Cl 0 0 0 0 0 0 + 4.0347 -1.3367 -0.8434 Cl 0 0 0 0 0 0 + 1.3452 3.4478 -0.8960 Cl 0 0 0 0 0 0 + -1.2975 -3.9586 -0.5315 H 0 0 0 0 0 0 + 0.8302 -2.7133 -0.3372 H 0 0 0 0 0 0 + 1.9553 -0.8096 0.9550 H 0 0 0 0 0 0 + 1.0249 0.6400 1.3186 H 0 0 0 0 0 0 + 0.7168 0.9761 -1.1100 H 0 0 0 0 0 0 + 4.0350 4.2725 -0.9771 H 0 0 0 0 0 0 + 6.1248 0.5223 -0.8747 H 0 0 0 0 0 0 + -3.0468 1.1705 1.9913 H 0 0 0 0 0 0 + -4.7645 1.0676 1.7749 H 0 0 0 0 0 0 + -5.9162 -4.1180 -0.0334 H 0 0 0 0 0 0 + -6.8199 -2.7461 0.5748 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 23 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 22 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +21-32 + +> <Family> +I.1 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.046000 + +> <RL_uM> +0.570000 + +> <set> +0 + +$$$$ +21-33 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.7738 -1.9259 1.0483 N 0 0 0 0 0 0 + -4.3128 -3.1666 0.9022 C 0 0 0 0 0 0 + -3.0225 -3.4795 0.7904 N 0 0 0 0 0 0 + -2.1347 -2.4697 0.8269 C 0 0 0 0 0 0 + -2.4837 -1.1260 0.9783 C 0 0 0 0 0 0 + -3.8624 -0.9327 1.0964 C 0 0 0 0 0 0 + -0.7819 -2.7477 0.7096 C 0 0 0 0 0 0 + 0.1738 -1.7320 0.7425 C 0 0 0 0 0 0 + -0.2501 -0.4208 0.8993 C 0 0 0 0 0 0 + -1.5665 -0.1100 1.0167 N 0 0 0 0 0 0 + 0.7605 0.7162 0.9227 C 0 0 0 0 0 0 + 1.3009 0.9821 -0.4197 N 0 0 0 0 0 0 + 2.6721 1.2563 -0.5373 C 0 0 0 0 0 0 + 3.3021 2.3740 0.0582 C 0 0 0 0 0 0 + 4.6753 2.6034 -0.0899 C 0 0 0 0 0 0 + 5.4477 1.7260 -0.8417 C 0 0 0 0 0 0 + 4.8662 0.6224 -1.4519 C 0 0 0 0 0 0 + 3.4949 0.3941 -1.3024 C 0 0 0 0 0 0 + -4.3879 0.3502 1.2040 N 0 0 0 0 0 0 + -5.2163 -4.1817 0.8630 N 0 0 0 0 0 0 + 7.1358 2.0126 -1.0223 Cl 0 0 0 0 0 0 + 2.8376 -1.0087 -2.0861 Cl 0 0 0 0 0 0 + 2.4199 3.5479 0.9806 Cl 0 0 0 0 0 0 + 0.4391 1.6616 -1.3838 C 0 0 0 0 0 0 + -0.4549 -3.7784 0.5868 H 0 0 0 0 0 0 + 1.2293 -1.9698 0.6421 H 0 0 0 0 0 0 + 1.5563 0.4407 1.6275 H 0 0 0 0 0 0 + 0.2733 1.6143 1.3212 H 0 0 0 0 0 0 + 5.1378 3.4696 0.3771 H 0 0 0 0 0 0 + 5.4740 -0.0594 -2.0411 H 0 0 0 0 0 0 + -3.8071 1.0553 1.6486 H 0 0 0 0 0 0 + -5.3909 0.4266 1.3293 H 0 0 0 0 0 0 + -4.8974 -5.1330 0.7530 H 0 0 0 0 0 0 + -6.2016 -3.9787 0.9452 H 0 0 0 0 0 0 + 0.8416 1.5846 -2.4002 H 0 0 0 0 0 0 + 0.3276 2.7220 -1.1345 H 0 0 0 0 0 0 + -0.5586 1.2114 -1.3995 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 23 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 22 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 24 35 1 0 0 0 + 24 36 1 0 0 0 + 24 37 1 0 0 0 +M END +> <Name> +21-33 + +> <Family> +I.1 + +> <PC_uM> +0.120000 + +> <TG_uM> +0.044000 + +> <RL_uM> +0.052000 + +> <set> +0 + +$$$$ +21-34 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.8182 -0.3455 2.7350 N 0 0 0 0 0 0 + -4.9897 -1.4530 2.0159 C 0 0 0 0 0 0 + -4.0772 -1.9588 1.1872 N 0 0 0 0 0 0 + -2.9072 -1.3039 1.0798 C 0 0 0 0 0 0 + -2.5982 -0.1338 1.7763 C 0 0 0 0 0 0 + -3.6416 0.3005 2.5982 C 0 0 0 0 0 0 + -1.9260 -1.7973 0.2342 C 0 0 0 0 0 0 + -0.6966 -1.1530 0.0932 C 0 0 0 0 0 0 + -0.4624 0.0049 0.8200 C 0 0 0 0 0 0 + -1.4000 0.5189 1.6552 N 0 0 0 0 0 0 + 0.8645 0.7219 0.7196 C 0 0 0 0 0 0 + 2.1431 -0.0918 1.7477 S 0 0 0 0 0 0 + 3.5009 1.0426 1.4297 C 0 0 0 0 0 0 + 3.7157 2.0392 2.3932 C 0 0 0 0 0 0 + 4.7391 2.9669 2.2334 C 0 0 0 0 0 0 + 5.5607 2.9050 1.1112 C 0 0 0 0 0 0 + 5.3772 1.9132 0.1359 C 0 0 0 0 0 0 + 4.3400 0.9557 0.2825 C 0 0 0 0 0 0 + -3.4863 1.4256 3.4005 N 0 0 0 0 0 0 + -6.1713 -2.1144 2.1358 N 0 0 0 0 0 0 + 6.2238 1.8696 -0.9842 C 0 0 0 0 0 0 + 6.0680 0.8924 -1.9657 C 0 0 0 0 0 0 + 5.0641 -0.0572 -1.8386 C 0 0 0 0 0 0 + 4.2136 -0.0276 -0.7304 C 0 0 0 0 0 0 + -2.1142 -2.7082 -0.3308 H 0 0 0 0 0 0 + 0.0596 -1.5615 -0.5720 H 0 0 0 0 0 0 + 0.7406 1.7564 1.0590 H 0 0 0 0 0 0 + 1.1865 0.7547 -0.3270 H 0 0 0 0 0 0 + 3.0834 2.1044 3.2776 H 0 0 0 0 0 0 + 4.8972 3.7395 2.9835 H 0 0 0 0 0 0 + 6.3559 3.6434 1.0059 H 0 0 0 0 0 0 + -2.8618 2.1533 3.0644 H 0 0 0 0 0 0 + -4.2917 1.7172 3.9426 H 0 0 0 0 0 0 + -6.3283 -2.9592 1.6059 H 0 0 0 0 0 0 + -6.8828 -1.7606 2.7582 H 0 0 0 0 0 0 + 7.0211 2.6035 -1.1024 H 0 0 0 0 0 0 + 6.7334 0.8735 -2.8268 H 0 0 0 0 0 0 + 4.9390 -0.8253 -2.5997 H 0 0 0 0 0 0 + 3.4440 -0.7954 -0.6688 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +21-34 + +> <Family> +I.1 + +> <PC_uM> +0.470000 + +> <TG_uM> +0.049000 + +> <RL_uM> +0.160000 + +> <set> +0 + +$$$$ +21-35 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -6.2139 -0.9883 0.4683 N 0 0 0 0 0 0 + -6.1257 -2.3156 0.4043 C 0 0 0 0 0 0 + -4.9777 -2.9907 0.3663 N 0 0 0 0 0 0 + -3.8383 -2.2765 0.3931 C 0 0 0 0 0 0 + -3.7888 -0.8827 0.4620 C 0 0 0 0 0 0 + -5.0565 -0.2964 0.5083 C 0 0 0 0 0 0 + -2.6203 -2.9367 0.3509 C 0 0 0 0 0 0 + -1.4132 -2.2376 0.3766 C 0 0 0 0 0 0 + -1.4448 -0.8529 0.4486 C 0 0 0 0 0 0 + -2.6180 -0.1725 0.4912 N 0 0 0 0 0 0 + -0.1615 -0.0537 0.4660 C 0 0 0 0 0 0 + 0.5141 0.1649 -1.2237 S 0 0 0 0 0 0 + 2.0728 0.9388 -0.8298 C 0 0 0 0 0 0 + 2.1338 2.1370 -0.1165 C 0 0 0 0 0 0 + 3.3685 2.7281 0.1667 C 0 0 0 0 0 0 + 4.5637 2.1354 -0.2665 C 0 0 0 0 0 0 + 4.5088 0.9288 -1.0009 C 0 0 0 0 0 0 + 3.2592 0.3469 -1.2778 C 0 0 0 0 0 0 + -5.1933 1.0873 0.5290 N 0 0 0 0 0 0 + -7.2816 -3.0307 0.3741 N 0 0 0 0 0 0 + 5.8114 2.7168 0.0106 C 0 0 0 0 0 0 + 6.9914 2.1159 -0.4306 C 0 0 0 0 0 0 + 6.9386 0.9280 -1.1541 C 0 0 0 0 0 0 + 5.7057 0.3379 -1.4382 C 0 0 0 0 0 0 + -2.6014 -4.0233 0.2949 H 0 0 0 0 0 0 + -0.4701 -2.7766 0.3390 H 0 0 0 0 0 0 + 0.5770 -0.5576 1.0997 H 0 0 0 0 0 0 + -0.3613 0.9292 0.9058 H 0 0 0 0 0 0 + 1.2270 2.6346 0.2218 H 0 0 0 0 0 0 + 3.3869 3.6621 0.7275 H 0 0 0 0 0 0 + 3.2158 -0.5820 -1.8460 H 0 0 0 0 0 0 + -4.4469 1.6220 0.9641 H 0 0 0 0 0 0 + -6.1350 1.4547 0.6056 H 0 0 0 0 0 0 + -7.2465 -4.0382 0.3247 H 0 0 0 0 0 0 + -8.1688 -2.5503 0.4010 H 0 0 0 0 0 0 + 5.8743 3.6469 0.5749 H 0 0 0 0 0 0 + 7.9523 2.5770 -0.2087 H 0 0 0 0 0 0 + 7.8583 0.4587 -1.4991 H 0 0 0 0 0 0 + 5.6872 -0.5921 -2.0059 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +21-35 + +> <Family> +I.1 + +> <PC_uM> +0.380000 + +> <TG_uM> +0.048000 + +> <RL_uM> +0.086000 + +> <set> +0 + +$$$$ +21-36 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -4.9524 0.3008 1.5690 N 0 0 0 0 0 0 + -4.9750 -1.0304 1.5427 C 0 0 0 0 0 0 + -3.9009 -1.8024 1.7020 N 0 0 0 0 0 0 + -2.7205 -1.1885 1.8988 C 0 0 0 0 0 0 + -2.5571 0.1976 1.9499 C 0 0 0 0 0 0 + -3.7585 0.8917 1.7823 C 0 0 0 0 0 0 + -1.5760 -1.9528 2.0626 C 0 0 0 0 0 0 + -0.3303 -1.3597 2.2685 C 0 0 0 0 0 0 + -0.2483 0.0244 2.3158 C 0 0 0 0 0 0 + -1.3465 0.8056 2.1528 N 0 0 0 0 0 0 + 1.0978 0.7039 2.5100 C 0 0 0 0 0 0 + 1.8596 0.7021 1.2650 N 0 0 0 0 0 0 + 3.1670 1.1579 1.1374 C 0 0 0 0 0 0 + 3.8606 1.6766 2.2445 C 0 0 0 0 0 0 + 5.1792 2.1165 2.1426 C 0 0 0 0 0 0 + 5.8458 2.0336 0.9272 C 0 0 0 0 0 0 + 5.2091 1.5007 -0.1989 C 0 0 0 0 0 0 + 3.8642 1.0466 -0.1092 C 0 0 0 0 0 0 + -3.7725 2.2819 1.7575 N 0 0 0 0 0 0 + -6.1706 -1.6444 1.3385 N 0 0 0 0 0 0 + 5.9114 1.4129 -1.4131 C 0 0 0 0 0 0 + 5.3151 0.8755 -2.5512 C 0 0 0 0 0 0 + 4.0081 0.4156 -2.4879 C 0 0 0 0 0 0 + 3.2962 0.4985 -1.2869 C 0 0 0 0 0 0 + -1.6460 -3.0382 2.0269 H 0 0 0 0 0 0 + 0.5578 -1.9754 2.3842 H 0 0 0 0 0 0 + 1.6404 0.1747 3.3027 H 0 0 0 0 0 0 + 0.9287 1.7345 2.8438 H 0 0 0 0 0 0 + 1.3064 0.5707 0.4227 H 0 0 0 0 0 0 + 3.3815 1.7640 3.2175 H 0 0 0 0 0 0 + 5.6855 2.5245 3.0156 H 0 0 0 0 0 0 + 6.8762 2.3839 0.8701 H 0 0 0 0 0 0 + -3.0592 2.7643 2.2968 H 0 0 0 0 0 0 + -4.6777 2.7308 1.6758 H 0 0 0 0 0 0 + -6.2183 -2.6522 1.3129 H 0 0 0 0 0 0 + -7.0043 -1.0893 1.2132 H 0 0 0 0 0 0 + 6.9413 1.7634 -1.4819 H 0 0 0 0 0 0 + 5.8736 0.8133 -3.4832 H 0 0 0 0 0 0 + 3.5356 -0.0114 -3.3708 H 0 0 0 0 0 0 + 2.2778 0.1154 -1.2889 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +21-36 + +> <Family> +I.1 + +> <PC_uM> +0.230000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.040000 + +> <set> +1 + +$$$$ +21-37 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -5.5527 -0.7472 0.8289 N 0 0 0 0 0 0 + -5.7559 -2.0627 0.7912 C 0 0 0 0 0 0 + -4.7970 -2.9646 0.5864 N 0 0 0 0 0 0 + -3.5454 -2.5074 0.4038 C 0 0 0 0 0 0 + -3.1948 -1.1556 0.4204 C 0 0 0 0 0 0 + -4.2861 -0.3153 0.6575 C 0 0 0 0 0 0 + -2.5178 -3.4113 0.1830 C 0 0 0 0 0 0 + -1.2035 -2.9858 -0.0122 C 0 0 0 0 0 0 + -0.9310 -1.6265 0.0166 C 0 0 0 0 0 0 + -1.9136 -0.7095 0.2336 N 0 0 0 0 0 0 + 0.5004 -1.1441 -0.1923 C 0 0 0 0 0 0 + 0.5708 0.3125 -0.1801 N 0 0 0 0 0 0 + 1.7157 1.0575 -0.3427 C 0 0 0 0 0 0 + 1.6264 2.4531 -0.3096 C 0 0 0 0 0 0 + 2.7564 3.2630 -0.4704 C 0 0 0 0 0 0 + 4.0189 2.6925 -0.6710 C 0 0 0 0 0 0 + 4.1349 1.2864 -0.7088 C 0 0 0 0 0 0 + 2.9813 0.4929 -0.5443 C 0 0 0 0 0 0 + -4.1263 1.0662 0.6599 N 0 0 0 0 0 0 + -7.0244 -2.5173 0.9716 N 0 0 0 0 0 0 + 5.1664 3.4860 -0.8348 C 0 0 0 0 0 0 + 6.4163 2.8979 -1.0337 C 0 0 0 0 0 0 + 6.5336 1.5117 -1.0713 C 0 0 0 0 0 0 + 5.4011 0.7110 -0.9101 C 0 0 0 0 0 0 + -2.7375 -4.4771 0.1607 H 0 0 0 0 0 0 + -0.4140 -3.7128 -0.1836 H 0 0 0 0 0 0 + 0.8555 -1.5246 -1.1570 H 0 0 0 0 0 0 + 1.1222 -1.5545 0.6116 H 0 0 0 0 0 0 + -0.3269 0.7759 -0.0307 H 0 0 0 0 0 0 + 0.6608 2.9339 -0.1558 H 0 0 0 0 0 0 + 2.6359 4.3451 -0.4368 H 0 0 0 0 0 0 + 3.0916 -0.5898 -0.5768 H 0 0 0 0 0 0 + -3.2246 1.4287 0.9555 H 0 0 0 0 0 0 + -4.9453 1.6217 0.8791 H 0 0 0 0 0 0 + -7.2098 -3.5091 0.9469 H 0 0 0 0 0 0 + -7.7746 -1.8603 1.1278 H 0 0 0 0 0 0 + 5.0943 4.5729 -0.8084 H 0 0 0 0 0 0 + 7.2983 3.5236 -1.1592 H 0 0 0 0 0 0 + 7.5076 1.0509 -1.2264 H 0 0 0 0 0 0 + 5.5157 -0.3722 -0.9431 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +21-37 + +> <Family> +I.1 + +> <PC_uM> +1.600000 + +> <TG_uM> +0.160000 + +> <RL_uM> +0.210000 + +> <set> +0 + +$$$$ +21-38 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -4.2488 -1.6499 1.5245 N 0 0 0 0 0 0 + -4.4003 -2.9466 1.2617 C 0 0 0 0 0 0 + -3.4094 -3.7597 0.8980 N 0 0 0 0 0 0 + -2.1793 -3.2266 0.7891 C 0 0 0 0 0 0 + -1.8831 -1.8850 1.0367 C 0 0 0 0 0 0 + -3.0029 -1.1429 1.4215 C 0 0 0 0 0 0 + -1.1184 -4.0338 0.4090 C 0 0 0 0 0 0 + 0.1745 -3.5243 0.2815 C 0 0 0 0 0 0 + 0.3918 -2.1796 0.5448 C 0 0 0 0 0 0 + -0.6238 -1.3609 0.9234 N 0 0 0 0 0 0 + 1.7856 -1.5825 0.4088 C 0 0 0 0 0 0 + 1.9545 -0.8076 -0.8415 N 0 0 0 0 0 0 + 2.9407 0.1943 -0.7560 C 0 0 0 0 0 0 + 4.2606 -0.0718 -1.1601 C 0 0 0 0 0 0 + 5.2570 0.8955 -1.0495 C 0 0 0 0 0 0 + 4.9535 2.1500 -0.5291 C 0 0 0 0 0 0 + 3.6504 2.4579 -0.1158 C 0 0 0 0 0 0 + 2.6261 1.4817 -0.2262 C 0 0 0 0 0 0 + -2.8964 0.2226 1.6605 N 0 0 0 0 0 0 + -5.6474 -3.4771 1.3691 N 0 0 0 0 0 0 + 3.3562 3.7301 0.4036 C 0 0 0 0 0 0 + 2.0637 4.0582 0.8109 C 0 0 0 0 0 0 + 1.0468 3.1191 0.7011 C 0 0 0 0 0 0 + 1.3248 1.8504 0.1871 C 0 0 0 0 0 0 + 1.8632 -1.5376 -2.1061 C 0 0 0 0 0 0 + -1.2943 -5.0880 0.2031 H 0 0 0 0 0 0 + 0.9885 -4.1770 -0.0222 H 0 0 0 0 0 0 + 2.5457 -2.3727 0.4619 H 0 0 0 0 0 0 + 1.9411 -0.9445 1.2892 H 0 0 0 0 0 0 + 4.5340 -1.0500 -1.5514 H 0 0 0 0 0 0 + 6.2738 0.6677 -1.3641 H 0 0 0 0 0 0 + 5.7493 2.8904 -0.4494 H 0 0 0 0 0 0 + -2.0018 0.5682 1.9955 H 0 0 0 0 0 0 + -3.7314 0.7007 1.9786 H 0 0 0 0 0 0 + -5.7939 -4.4568 1.1756 H 0 0 0 0 0 0 + -6.4205 -2.8881 1.6414 H 0 0 0 0 0 0 + 4.1386 4.4836 0.4937 H 0 0 0 0 0 0 + 1.8528 5.0486 1.2098 H 0 0 0 0 0 0 + 0.0342 3.3693 1.0119 H 0 0 0 0 0 0 + 0.5044 1.1377 0.1042 H 0 0 0 0 0 0 + 1.9684 -0.8593 -2.9607 H 0 0 0 0 0 0 + 0.8832 -2.0152 -2.2037 H 0 0 0 0 0 0 + 2.6297 -2.3169 -2.1745 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +21-38 + +> <Family> +I.1 + +> <PC_uM> +0.040000 + +> <TG_uM> +0.018000 + +> <RL_uM> +0.007300 + +> <set> +0 + +$$$$ +21-39 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -5.3391 -2.4058 1.2738 N 0 0 0 0 0 0 + -4.9350 -3.3326 0.4074 C 0 0 0 0 0 0 + -3.7137 -3.3797 -0.1266 N 0 0 0 0 0 0 + -2.8449 -2.4156 0.2261 C 0 0 0 0 0 0 + -3.1435 -1.3849 1.1184 C 0 0 0 0 0 0 + -4.4432 -1.4623 1.6271 C 0 0 0 0 0 0 + -1.5688 -2.4112 -0.3180 C 0 0 0 0 0 0 + -0.6410 -1.4201 0.0063 C 0 0 0 0 0 0 + -1.0131 -0.4247 0.8964 C 0 0 0 0 0 0 + -2.2505 -0.4054 1.4589 N 0 0 0 0 0 0 + -0.0529 0.6971 1.2641 C 0 0 0 0 0 0 + 0.2380 1.5829 0.1151 N 0 0 0 0 0 0 + 1.5165 1.7619 -0.3982 C 0 0 0 0 0 0 + 1.8463 2.8755 -1.1897 C 0 0 0 0 0 0 + 3.1340 3.0794 -1.7074 C 0 0 0 0 0 0 + 4.1576 2.1632 -1.4539 C 0 0 0 0 0 0 + 3.8680 1.0235 -0.6787 C 0 0 0 0 0 0 + 2.5587 0.8426 -0.1756 C 0 0 0 0 0 0 + -4.9185 -0.4880 2.4981 N 0 0 0 0 0 0 + -5.8260 -4.2876 0.0305 N 0 0 0 0 0 0 + 5.4561 2.3523 -1.9555 C 0 0 0 0 0 0 + 6.4637 1.4242 -1.6866 C 0 0 0 0 0 0 + 6.1826 0.2961 -0.9220 C 0 0 0 0 0 0 + 4.8914 0.0931 -0.4274 C 0 0 0 0 0 0 + -0.8619 2.4623 -0.2952 C 0 0 0 0 0 0 + -1.2840 -3.1900 -1.0231 H 0 0 0 0 0 0 + 0.3463 -1.4288 -0.4452 H 0 0 0 0 0 0 + 0.8389 0.2676 1.7293 H 0 0 0 0 0 0 + -0.5162 1.3047 2.0541 H 0 0 0 0 0 0 + 1.1062 3.6399 -1.4200 H 0 0 0 0 0 0 + 3.3232 3.9706 -2.3061 H 0 0 0 0 0 0 + 2.3764 -0.0672 0.3925 H 0 0 0 0 0 0 + -4.2383 -0.0339 3.1009 H 0 0 0 0 0 0 + -5.8541 -0.6163 2.8683 H 0 0 0 0 0 0 + -5.5550 -4.9821 -0.6503 H 0 0 0 0 0 0 + -6.7723 -4.2551 0.3817 H 0 0 0 0 0 0 + 5.6943 3.2285 -2.5581 H 0 0 0 0 0 0 + 7.4676 1.5815 -2.0800 H 0 0 0 0 0 0 + 6.9664 -0.4293 -0.7101 H 0 0 0 0 0 0 + 4.6915 -0.8008 0.1628 H 0 0 0 0 0 0 + -0.9509 2.4987 -1.3870 H 0 0 0 0 0 0 + -0.7134 3.4737 0.0963 H 0 0 0 0 0 0 + -1.8262 2.1078 0.0860 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +21-39 + +> <Family> +I.1 + +> <PC_uM> +0.052000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.007200 + +> <set> +0 + +$$$$ +21-40 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.0123 -1.2111 0.6296 N 0 0 0 0 0 0 + -5.2095 -2.5263 0.5631 C 0 0 0 0 0 0 + -4.2431 -3.4208 0.3607 N 0 0 0 0 0 0 + -2.9899 -2.9557 0.2118 C 0 0 0 0 0 0 + -2.6451 -1.6032 0.2609 C 0 0 0 0 0 0 + -3.7442 -0.7714 0.4918 C 0 0 0 0 0 0 + -1.9545 -3.8516 -0.0056 C 0 0 0 0 0 0 + -0.6383 -3.4176 -0.1668 C 0 0 0 0 0 0 + -0.3719 -2.0581 -0.1066 C 0 0 0 0 0 0 + -1.3623 -1.1490 0.1081 N 0 0 0 0 0 0 + 1.0611 -1.5664 -0.2793 C 0 0 0 0 0 0 + 1.1264 -0.1103 -0.2268 N 0 0 0 0 0 0 + 2.2708 0.6402 -0.3518 C 0 0 0 0 0 0 + 2.1806 2.0361 -0.2808 C 0 0 0 0 0 0 + 3.3119 2.8557 -0.4018 C 0 0 0 0 0 0 + 4.5716 2.2870 -0.5988 C 0 0 0 0 0 0 + 4.6769 0.8941 -0.6716 C 0 0 0 0 0 0 + 3.5382 0.0849 -0.5492 C 0 0 0 0 0 0 + -3.5901 0.6103 0.5231 N 0 0 0 0 0 0 + -6.4795 -2.9888 0.7093 N 0 0 0 0 0 0 + 5.8090 3.1151 -0.7343 C 0 0 0 0 0 0 + 6.9029 2.5714 -0.9070 O 0 0 0 0 0 0 + 5.6927 4.6156 -0.6562 C 0 0 0 0 0 0 + -2.1694 -4.9175 -0.0524 H 0 0 0 0 0 0 + 0.1573 -4.1383 -0.3365 H 0 0 0 0 0 0 + 1.4328 -1.9201 -1.2480 H 0 0 0 0 0 0 + 1.6715 -1.9963 0.5232 H 0 0 0 0 0 0 + 0.2246 0.3463 -0.0823 H 0 0 0 0 0 0 + 1.2113 2.5103 -0.1278 H 0 0 0 0 0 0 + 3.1731 3.9318 -0.3376 H 0 0 0 0 0 0 + 5.6440 0.4183 -0.8245 H 0 0 0 0 0 0 + 3.6731 -0.9930 -0.6130 H 0 0 0 0 0 0 + -2.6958 0.9705 0.8432 H 0 0 0 0 0 0 + -4.4155 1.1586 0.7362 H 0 0 0 0 0 0 + -6.6605 -3.9807 0.6623 H 0 0 0 0 0 0 + -7.2353 -2.3375 0.8621 H 0 0 0 0 0 0 + 6.6864 5.0592 -0.7734 H 0 0 0 0 0 0 + 5.3017 4.9154 0.3195 H 0 0 0 0 0 0 + 5.0583 4.9892 -1.4641 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +21-40 + +> <Family> +I.1 + +> <PC_uM> +0.410000 + +> <TG_uM> +0.027000 + +> <RL_uM> +0.002500 + +> <set> +0 + +$$$$ +21-41 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -4.9480 -3.0160 0.9887 N 0 0 0 0 0 0 + -4.4503 -3.8421 0.0703 C 0 0 0 0 0 0 + -3.1977 -3.7950 -0.3826 N 0 0 0 0 0 0 + -2.3947 -2.8388 0.1160 C 0 0 0 0 0 0 + -2.7903 -1.9027 1.0730 C 0 0 0 0 0 0 + -4.1171 -2.0748 1.4843 C 0 0 0 0 0 0 + -1.0866 -2.7509 -0.3308 C 0 0 0 0 0 0 + -0.2173 -1.7698 0.1479 C 0 0 0 0 0 0 + -0.6819 -0.8673 1.0915 C 0 0 0 0 0 0 + -1.9570 -0.9309 1.5609 N 0 0 0 0 0 0 + 0.2223 0.2289 1.6395 C 0 0 0 0 0 0 + 0.6149 1.2082 0.6022 N 0 0 0 0 0 0 + 1.9141 1.3538 0.1358 C 0 0 0 0 0 0 + 2.2967 2.4447 -0.6700 C 0 0 0 0 0 0 + 3.6086 2.6203 -1.1457 C 0 0 0 0 0 0 + 4.6004 1.6971 -0.8251 C 0 0 0 0 0 0 + 4.2519 0.5997 -0.0382 C 0 0 0 0 0 0 + 2.9338 0.4336 0.4239 C 0 0 0 0 0 0 + -4.6852 -1.2090 2.4119 N 0 0 0 0 0 0 + -5.2713 -4.7985 -0.4394 N 0 0 0 0 0 0 + 6.0163 1.8449 -1.2825 C 0 0 0 0 0 0 + 6.8578 0.9980 -0.9691 O 0 0 0 0 0 0 + 6.3928 3.0369 -2.1269 C 0 0 0 0 0 0 + -0.4393 2.1393 0.1825 C 0 0 0 0 0 0 + -0.7281 -3.4587 -1.0753 H 0 0 0 0 0 0 + 0.8017 -1.7173 -0.2254 H 0 0 0 0 0 0 + 1.0714 -0.2343 2.1498 H 0 0 0 0 0 0 + -0.3169 0.7647 2.4321 H 0 0 0 0 0 0 + 1.5769 3.2136 -0.9474 H 0 0 0 0 0 0 + 3.8186 3.4952 -1.7568 H 0 0 0 0 0 0 + 4.9979 -0.1464 0.2342 H 0 0 0 0 0 0 + 2.7468 -0.4602 1.0148 H 0 0 0 0 0 0 + -4.0618 -0.7842 3.0941 H 0 0 0 0 0 0 + -5.6341 -1.4064 2.7100 H 0 0 0 0 0 0 + -4.9219 -5.4442 -1.1321 H 0 0 0 0 0 0 + -6.2227 -4.8697 -0.1113 H 0 0 0 0 0 0 + 7.4736 3.0280 -2.3032 H 0 0 0 0 0 0 + 6.1516 3.9679 -1.6074 H 0 0 0 0 0 0 + 5.8898 2.9869 -3.0960 H 0 0 0 0 0 0 + -0.5141 2.1835 -0.9102 H 0 0 0 0 0 0 + -0.2464 3.1425 0.5779 H 0 0 0 0 0 0 + -1.4229 1.8320 0.5536 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +21-41 + +> <Family> +I.1 + +> <PC_uM> +0.130000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.005100 + +> <set> +1 + +$$$$ +21-42 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -5.2385 -2.6189 1.5972 N 0 0 0 0 0 0 + -4.9733 -3.4869 0.6228 C 0 0 0 0 0 0 + -3.7850 -3.6158 0.0354 N 0 0 0 0 0 0 + -2.8013 -2.7998 0.4476 C 0 0 0 0 0 0 + -2.9439 -1.8381 1.4516 C 0 0 0 0 0 0 + -4.2272 -1.8240 2.0058 C 0 0 0 0 0 0 + -1.5553 -2.8956 -0.1487 C 0 0 0 0 0 0 + -0.5054 -2.0614 0.2271 C 0 0 0 0 0 0 + -0.7260 -1.1176 1.2209 C 0 0 0 0 0 0 + -1.9271 -1.0083 1.8457 N 0 0 0 0 0 0 + 0.3958 -0.1618 1.6184 C 0 0 0 0 0 0 + 0.7598 0.7821 0.5375 N 0 0 0 0 0 0 + 2.0834 1.2170 0.3390 C 0 0 0 0 0 0 + 2.4141 2.0844 -0.7231 C 0 0 0 0 0 0 + 3.7260 2.5251 -0.9601 C 0 0 0 0 0 0 + 4.7682 2.1000 -0.1390 C 0 0 0 0 0 0 + 4.4726 1.2466 0.9254 C 0 0 0 0 0 0 + 3.1534 0.8181 1.1575 C 0 0 0 0 0 0 + -4.5612 -0.9046 2.9941 N 0 0 0 0 0 0 + -5.9797 -4.2938 0.1909 N 0 0 0 0 0 0 + 6.1833 2.5287 -0.3577 C 0 0 0 0 0 0 + 7.0643 2.1923 0.4366 O 0 0 0 0 0 0 + 6.5060 3.3784 -1.5593 C 0 0 0 0 0 0 + -0.2858 1.4038 -0.1224 C 0 0 0 0 0 0 + -1.1962 1.9291 -0.7038 C 0 0 0 0 0 0 + -1.3917 -3.6318 -0.9322 H 0 0 0 0 0 0 + 0.4618 -2.1423 -0.2618 H 0 0 0 0 0 0 + 1.2305 -0.8080 1.9107 H 0 0 0 0 0 0 + 0.0977 0.4074 2.5074 H 0 0 0 0 0 0 + 1.6487 2.4389 -1.4119 H 0 0 0 0 0 0 + 3.8944 3.1978 -1.7975 H 0 0 0 0 0 0 + 5.2618 0.9002 1.5912 H 0 0 0 0 0 0 + 3.0079 0.1654 2.0142 H 0 0 0 0 0 0 + -3.8182 -0.5902 3.6113 H 0 0 0 0 0 0 + -5.4931 -0.9793 3.3863 H 0 0 0 0 0 0 + -5.8076 -4.9525 -0.5548 H 0 0 0 0 0 0 + -6.9004 -4.2069 0.5937 H 0 0 0 0 0 0 + 7.5903 3.5085 -1.6209 H 0 0 0 0 0 0 + 6.0470 4.3648 -1.4568 H 0 0 0 0 0 0 + 6.1749 2.8856 -2.4773 H 0 0 0 0 0 0 + -2.0006 2.3927 -1.2268 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 24 25 3 0 0 0 + 25 41 1 0 0 0 +M END +> <Name> +21-42 + +> <Family> +I.1 + +> <PC_uM> +0.220000 + +> <TG_uM> +0.020000 + +> <RL_uM> +0.015000 + +> <set> +1 + +$$$$ +21-43 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.3545 0.9267 1.4176 N 0 0 0 0 0 0 + -5.9385 -0.2495 1.1966 C 0 0 0 0 0 0 + -5.3212 -1.3067 0.6709 N 0 0 0 0 0 0 + -4.0241 -1.1671 0.3436 C 0 0 0 0 0 0 + -3.2925 0.0081 0.5249 C 0 0 0 0 0 0 + -4.0494 1.0361 1.0935 C 0 0 0 0 0 0 + -3.3436 -2.2390 -0.2122 C 0 0 0 0 0 0 + -1.9977 -2.1414 -0.5676 C 0 0 0 0 0 0 + -1.3343 -0.9422 -0.3518 C 0 0 0 0 0 0 + -1.9713 0.1303 0.1870 N 0 0 0 0 0 0 + 0.1362 -0.7975 -0.7330 C 0 0 0 0 0 0 + 1.0318 -0.5512 0.4192 N 0 0 0 0 0 0 + 2.1411 0.2765 0.3101 C 0 0 0 0 0 0 + 2.7288 0.5835 -0.9275 C 0 0 0 0 0 0 + 3.8541 1.4195 -1.0404 C 0 0 0 0 0 0 + 4.4342 1.9822 0.0969 C 0 0 0 0 0 0 + 3.8666 1.6895 1.3411 C 0 0 0 0 0 0 + 2.7442 0.8522 1.4395 C 0 0 0 0 0 0 + -3.4912 2.2934 1.2960 N 0 0 0 0 0 0 + -7.2509 -0.3821 1.5260 N 0 0 0 0 0 0 + 5.6319 2.8784 0.0438 C 0 0 0 0 0 0 + 6.0790 3.3402 1.1031 O 0 0 0 0 0 0 + 0.8064 -1.3041 1.6546 C 0 0 0 0 0 0 + 6.2457 3.1797 -1.3160 C 0 0 0 0 0 0 + 7.3339 4.0091 -1.2337 F 0 0 0 0 0 0 + 5.3796 3.8004 -2.1744 F 0 0 0 0 0 0 + 6.6893 2.0614 -1.9679 F 0 0 0 0 0 0 + -3.8674 -3.1787 -0.3771 H 0 0 0 0 0 0 + -1.4877 -2.9973 -1.0017 H 0 0 0 0 0 0 + 0.1656 0.0407 -1.4403 H 0 0 0 0 0 0 + 0.4844 -1.6886 -1.2689 H 0 0 0 0 0 0 + 2.3414 0.1554 -1.8508 H 0 0 0 0 0 0 + 4.2445 1.5972 -2.0395 H 0 0 0 0 0 0 + 4.2834 2.1083 2.2559 H 0 0 0 0 0 0 + 2.3395 0.6783 2.4355 H 0 0 0 0 0 0 + -2.4907 2.3349 1.4686 H 0 0 0 0 0 0 + -4.0732 2.9878 1.7505 H 0 0 0 0 0 0 + -7.7206 -1.2614 1.3683 H 0 0 0 0 0 0 + -7.7487 0.3991 1.9267 H 0 0 0 0 0 0 + 0.3125 -0.6741 2.4019 H 0 0 0 0 0 0 + 1.7484 -1.6812 2.0693 H 0 0 0 0 0 0 + 0.1795 -2.1854 1.4846 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 24 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 24 26 1 0 0 0 + 24 27 1 0 0 0 +M END +> <Name> +21-43 + +> <Family> +I.1 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.046000 + +> <RL_uM> +0.032000 + +> <set> +0 + +$$$$ +21-44 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.7489 1.1390 2.3584 N 0 0 0 0 0 0 + -4.7188 -0.1215 2.7856 C 0 0 0 0 0 0 + -3.9408 -1.0700 2.2670 N 0 0 0 0 0 0 + -3.1406 -0.7231 1.2435 C 0 0 0 0 0 0 + -3.0706 0.5618 0.7022 C 0 0 0 0 0 0 + -3.9250 1.4655 1.3408 C 0 0 0 0 0 0 + -2.3293 -1.6831 0.6620 C 0 0 0 0 0 0 + -1.4912 -1.3747 -0.4097 C 0 0 0 0 0 0 + -1.4634 -0.0731 -0.8888 C 0 0 0 0 0 0 + -2.2488 0.8926 -0.3435 N 0 0 0 0 0 0 + -0.5949 0.3071 -2.0805 C 0 0 0 0 0 0 + 0.8175 -0.0944 -1.9319 N 0 0 0 0 0 0 + 1.7220 0.6082 -1.1190 C 0 0 0 0 0 0 + 3.0670 0.2068 -0.9981 C 0 0 0 0 0 0 + 3.9959 0.9013 -0.2044 C 0 0 0 0 0 0 + 3.6065 2.0374 0.5040 C 0 0 0 0 0 0 + 2.2735 2.4494 0.4142 C 0 0 0 0 0 0 + 1.3551 1.7477 -0.3845 C 0 0 0 0 0 0 + -4.0293 2.7771 0.8911 N 0 0 0 0 0 0 + -5.5394 -0.4664 3.8128 N 0 0 0 0 0 0 + 4.5500 2.8296 1.3516 C 0 0 0 0 0 0 + 4.0878 3.6829 2.1210 O 0 0 0 0 0 0 + 1.2135 -1.1926 -2.6706 C 0 0 0 0 0 0 + 1.5397 -2.1537 -3.3123 C 0 0 0 0 0 0 + 6.0392 2.5380 1.2292 C 0 0 0 0 0 0 + 6.8141 3.4546 1.8909 F 0 0 0 0 0 0 + 6.4921 2.5434 -0.0618 F 0 0 0 0 0 0 + 6.3895 1.3219 1.7490 F 0 0 0 0 0 0 + -2.3483 -2.7026 1.0415 H 0 0 0 0 0 0 + -0.8750 -2.1522 -0.8524 H 0 0 0 0 0 0 + -0.6656 1.3847 -2.2718 H 0 0 0 0 0 0 + -1.0397 -0.1675 -2.9665 H 0 0 0 0 0 0 + 3.4343 -0.6715 -1.5279 H 0 0 0 0 0 0 + 5.0118 0.5139 -0.1670 H 0 0 0 0 0 0 + 1.9251 3.3273 0.9567 H 0 0 0 0 0 0 + 0.3388 2.1342 -0.4075 H 0 0 0 0 0 0 + -3.2075 3.1892 0.4589 H 0 0 0 0 0 0 + -4.6355 3.3956 1.4183 H 0 0 0 0 0 0 + -5.5477 -1.4173 4.1511 H 0 0 0 0 0 0 + -6.1491 0.2272 4.2196 H 0 0 0 0 0 0 + 1.8301 -3.0099 -3.8767 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 21 22 2 0 0 0 + 21 25 1 0 0 0 + 23 24 3 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 25 27 1 0 0 0 + 25 28 1 0 0 0 +M END +> <Name> +21-44 + +> <Family> +I.1 + +> <PC_uM> +0.120000 + +> <TG_uM> +0.054000 + +> <RL_uM> +0.007500 + +> <set> +0 + +$$$$ +22-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -3.5023 -0.2029 2.5087 N 0 0 0 0 0 0 + -3.8888 -1.4733 2.4114 C 0 0 0 0 0 0 + -3.1388 -2.4485 1.9001 N 0 0 0 0 0 0 + -1.9176 -2.1166 1.4473 C 0 0 0 0 0 0 + -1.3911 -0.8232 1.4861 C 0 0 0 0 0 0 + -2.2659 0.1011 2.0610 C 0 0 0 0 0 0 + -1.1062 -3.0966 0.8989 C 0 0 0 0 0 0 + 0.1634 -2.7931 0.4048 C 0 0 0 0 0 0 + 0.6027 -1.4836 0.4715 C 0 0 0 0 0 0 + -0.1475 -0.5016 1.0157 N 0 0 0 0 0 0 + -1.9209 1.4454 2.1378 N 0 0 0 0 0 0 + -5.1309 -1.7983 2.8585 N 0 0 0 0 0 0 + 2.2202 -1.0658 -0.1483 S 0 0 0 0 0 0 + 1.8888 0.4792 -0.9991 C 0 0 0 0 0 0 + 1.1191 0.4492 -2.1735 C 0 0 0 0 0 0 + 0.8557 1.6228 -2.8781 C 0 0 0 0 0 0 + 1.3612 2.8342 -2.4170 C 0 0 0 0 0 0 + 2.1358 2.8768 -1.2547 C 0 0 0 0 0 0 + 2.4164 1.7044 -0.5418 C 0 0 0 0 0 0 + 3.1809 1.6630 0.5981 O 0 0 0 0 0 0 + 3.8396 2.8657 0.9879 C 0 0 0 0 0 0 + -1.4639 -4.1230 0.8468 H 0 0 0 0 0 0 + 0.7806 -3.5764 -0.0251 H 0 0 0 0 0 0 + -0.9328 1.6712 2.2069 H 0 0 0 0 0 0 + -2.5764 2.0633 2.6019 H 0 0 0 0 0 0 + -5.4557 -2.7516 2.7902 H 0 0 0 0 0 0 + -5.7268 -1.0815 3.2458 H 0 0 0 0 0 0 + 0.7191 -0.4901 -2.5521 H 0 0 0 0 0 0 + 0.2579 1.5920 -3.7871 H 0 0 0 0 0 0 + 1.1556 3.7529 -2.9645 H 0 0 0 0 0 0 + 2.5052 3.8474 -0.9348 H 0 0 0 0 0 0 + 4.4719 2.6333 1.8500 H 0 0 0 0 0 0 + 3.1154 3.6257 1.2986 H 0 0 0 0 0 0 + 4.4908 3.2371 0.1897 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 17 30 1 0 0 0 + 18 19 2 0 0 0 + 18 31 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 32 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 +M END +> <Name> +22-4 + +> <Family> +I.1 + +> <PC_uM> +2.200000 + +> <TG_uM> +0.058000 + +> <RL_uM> +0.230000 + +> <set> +1 + +$$$$ +22-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -3.0418 -0.8299 3.1195 N 0 0 0 0 0 0 + -3.1480 -2.1502 2.9820 C 0 0 0 0 0 0 + -2.1209 -2.9645 2.7431 N 0 0 0 0 0 0 + -0.9028 -2.4073 2.6310 C 0 0 0 0 0 0 + -0.6527 -1.0381 2.7532 C 0 0 0 0 0 0 + -1.8068 -0.2971 3.0169 C 0 0 0 0 0 0 + 0.1951 -3.2154 2.3801 C 0 0 0 0 0 0 + 1.4765 -2.6782 2.2544 C 0 0 0 0 0 0 + 1.6320 -1.3105 2.3815 C 0 0 0 0 0 0 + 0.5933 -0.4865 2.6381 N 0 0 0 0 0 0 + -1.7474 1.0876 3.1221 N 0 0 0 0 0 0 + -4.3844 -2.7050 3.0899 N 0 0 0 0 0 0 + 3.2480 -0.5769 2.2453 S 0 0 0 0 0 0 + 3.0224 0.4574 0.8117 C 0 0 0 0 0 0 + 2.8786 -0.1005 -0.4611 C 0 0 0 0 0 0 + 2.7235 0.7267 -1.5780 C 0 0 0 0 0 0 + 2.7175 2.1171 -1.4407 C 0 0 0 0 0 0 + 2.8690 2.6757 -0.1718 C 0 0 0 0 0 0 + 3.0240 1.8485 0.9483 C 0 0 0 0 0 0 + 2.5605 2.8092 -2.6096 O 0 0 0 0 0 0 + 2.5686 4.2332 -2.5182 C 0 0 0 0 0 0 + 0.0590 -4.2903 2.2797 H 0 0 0 0 0 0 + 2.3225 -3.3298 2.0587 H 0 0 0 0 0 0 + -0.8782 1.4939 3.4557 H 0 0 0 0 0 0 + -2.6079 1.5687 3.3575 H 0 0 0 0 0 0 + -4.4973 -3.7024 2.9849 H 0 0 0 0 0 0 + -5.1841 -2.1152 3.2666 H 0 0 0 0 0 0 + 2.8887 -1.1796 -0.6017 H 0 0 0 0 0 0 + 2.6105 0.2759 -2.5627 H 0 0 0 0 0 0 + 2.8727 3.7506 -0.0116 H 0 0 0 0 0 0 + 3.1421 2.3070 1.9290 H 0 0 0 0 0 0 + 2.4398 4.6322 -3.5290 H 0 0 0 0 0 0 + 3.5276 4.5977 -2.1351 H 0 0 0 0 0 0 + 1.7333 4.5925 -1.9084 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 20 21 1 0 0 0 + 21 32 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 +M END +> <Name> +22-5 + +> <Family> +I.1 + +> <PC_uM> +0.700000 + +> <TG_uM> +0.045000 + +> <RL_uM> +0.075000 + +> <set> +1 + +$$$$ +22-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -4.7169 0.9816 1.9917 N 0 0 0 0 0 0 + -5.0998 0.0763 1.0933 C 0 0 0 0 0 0 + -4.3405 -0.3458 0.0826 N 0 0 0 0 0 0 + -3.1064 0.1777 -0.0249 C 0 0 0 0 0 0 + -2.5821 1.1323 0.8497 C 0 0 0 0 0 0 + -3.4811 1.5026 1.8522 C 0 0 0 0 0 0 + -2.2777 -0.2341 -1.0568 C 0 0 0 0 0 0 + -0.9899 0.2828 -1.2020 C 0 0 0 0 0 0 + -0.5475 1.2196 -0.2849 C 0 0 0 0 0 0 + -1.3247 1.6571 0.7286 N 0 0 0 0 0 0 + -3.1049 2.4110 2.8352 N 0 0 0 0 0 0 + -6.3457 -0.4545 1.2138 N 0 0 0 0 0 0 + 1.0782 1.9349 -0.3994 S 0 0 0 0 0 0 + 2.1043 0.4973 -0.1499 C 0 0 0 0 0 0 + 2.0492 -0.2332 1.0419 C 0 0 0 0 0 0 + 2.8526 -1.3668 1.2257 C 0 0 0 0 0 0 + 3.7331 -1.7772 0.2234 C 0 0 0 0 0 0 + 3.8119 -1.0143 -0.9514 C 0 0 0 0 0 0 + 2.9954 0.1027 -1.1493 C 0 0 0 0 0 0 + 4.5477 -2.8763 0.2877 O 0 0 0 0 0 0 + 4.4331 -3.6991 1.4469 C 0 0 0 0 0 0 + 4.6519 -1.3923 -1.9717 O 0 0 0 0 0 0 + 5.9170 -0.7355 -1.8245 C 0 0 0 0 0 0 + -2.6360 -0.9738 -1.7701 H 0 0 0 0 0 0 + -0.3602 -0.0509 -2.0211 H 0 0 0 0 0 0 + -2.4171 3.1144 2.5811 H 0 0 0 0 0 0 + -3.8127 2.6759 3.5107 H 0 0 0 0 0 0 + -6.6613 -1.1489 0.5526 H 0 0 0 0 0 0 + -6.9445 -0.1617 1.9716 H 0 0 0 0 0 0 + 1.3758 0.0666 1.8439 H 0 0 0 0 0 0 + 2.7598 -1.9030 2.1665 H 0 0 0 0 0 0 + 3.0606 0.6546 -2.0845 H 0 0 0 0 0 0 + 5.1091 -4.5498 1.3178 H 0 0 0 0 0 0 + 3.4174 -4.0936 1.5537 H 0 0 0 0 0 0 + 4.7462 -3.1557 2.3443 H 0 0 0 0 0 0 + 6.5589 -1.0588 -2.6492 H 0 0 0 0 0 0 + 6.4026 -1.0173 -0.8839 H 0 0 0 0 0 0 + 5.8060 0.3527 -1.8864 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 22 23 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +22-6 + +> <Family> +I.1 + +> <PC_uM> +0.086000 + +> <TG_uM> +0.019000 + +> <RL_uM> +0.018000 + +> <set> +0 + +$$$$ +22-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.2565 -0.6959 2.1831 N 0 0 0 0 0 0 + -4.4077 -1.9680 1.8190 C 0 0 0 0 0 0 + -3.4205 -2.7436 1.3717 N 0 0 0 0 0 0 + -2.1952 -2.1989 1.2835 C 0 0 0 0 0 0 + -1.8999 -0.8767 1.6367 C 0 0 0 0 0 0 + -3.0154 -0.1752 2.0999 C 0 0 0 0 0 0 + -1.1388 -2.9729 0.8168 C 0 0 0 0 0 0 + 0.1529 -2.4576 0.7062 C 0 0 0 0 0 0 + 0.3395 -1.1421 1.0754 C 0 0 0 0 0 0 + -0.6482 -0.3342 1.5447 N 0 0 0 0 0 0 + -2.9085 1.1675 2.4438 N 0 0 0 0 0 0 + -5.6500 -2.5130 1.9072 N 0 0 0 0 0 0 + 1.9963 0.8592 -0.2801 C 0 0 0 0 0 0 + 0.8992 1.0141 -1.1392 C 0 0 0 0 0 0 + 0.9350 1.9797 -2.1442 C 0 0 0 0 0 0 + 2.0601 2.7844 -2.2935 C 0 0 0 0 0 0 + 3.1573 2.6271 -1.4413 C 0 0 0 0 0 0 + 3.1412 1.6626 -0.4258 C 0 0 0 0 0 0 + 4.1821 1.4433 0.4367 O 0 0 0 0 0 0 + 5.3456 2.2576 0.2926 C 0 0 0 0 0 0 + 1.9573 -0.3738 1.0042 S 0 0 0 0 0 0 + 2.9137 -1.4070 0.6094 O 0 0 0 0 0 0 + 2.1486 0.3079 2.2838 O 0 0 0 0 0 0 + -1.3208 -4.0076 0.5316 H 0 0 0 0 0 0 + 0.9662 -3.0763 0.3437 H 0 0 0 0 0 0 + -2.0127 1.4878 2.8002 H 0 0 0 0 0 0 + -3.7411 1.6139 2.8113 H 0 0 0 0 0 0 + -5.7955 -3.4751 1.6390 H 0 0 0 0 0 0 + -6.4199 -1.9537 2.2435 H 0 0 0 0 0 0 + 0.0074 0.4003 -1.0525 H 0 0 0 0 0 0 + 0.0838 2.1041 -2.8119 H 0 0 0 0 0 0 + 2.0880 3.5386 -3.0787 H 0 0 0 0 0 0 + 4.0123 3.2786 -1.6046 H 0 0 0 0 0 0 + 6.0626 1.9491 1.0594 H 0 0 0 0 0 0 + 5.1102 3.3134 0.4615 H 0 0 0 0 0 0 + 5.8148 2.1030 -0.6844 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 21 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 21 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 23 2 0 0 0 +M END +> <Name> +22-7 + +> <Family> +I.1 + +> <PC_uM> +3.200000 + +> <TG_uM> +0.210000 + +> <RL_uM> +1.400000 + +> <set> +2 + +$$$$ +22-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -5.0324 0.7446 1.0204 N 0 0 0 0 0 0 + -5.1256 -0.4397 0.4185 C 0 0 0 0 0 0 + -4.0998 -1.0804 -0.1410 N 0 0 0 0 0 0 + -2.8948 -0.4876 -0.0881 C 0 0 0 0 0 0 + -2.6601 0.7549 0.5114 C 0 0 0 0 0 0 + -3.8164 1.3270 1.0479 C 0 0 0 0 0 0 + -1.7975 -1.1250 -0.6556 C 0 0 0 0 0 0 + -0.5230 -0.5561 -0.6297 C 0 0 0 0 0 0 + -0.3944 0.6714 -0.0153 C 0 0 0 0 0 0 + -1.4286 1.3473 0.5566 N 0 0 0 0 0 0 + -3.7534 2.5400 1.7244 N 0 0 0 0 0 0 + -6.3458 -1.0373 0.3722 N 0 0 0 0 0 0 + 2.4906 0.3836 -0.2801 C 0 0 0 0 0 0 + 2.9427 -0.5017 0.7031 C 0 0 0 0 0 0 + 3.9889 -1.3866 0.4158 C 0 0 0 0 0 0 + 4.5878 -1.3820 -0.8462 C 0 0 0 0 0 0 + 4.1337 -0.4836 -1.8183 C 0 0 0 0 0 0 + 3.0900 0.4036 -1.5408 C 0 0 0 0 0 0 + 5.6140 -2.1911 -1.2503 O 0 0 0 0 0 0 + 6.1064 -3.1298 -0.2949 C 0 0 0 0 0 0 + 1.1735 1.5230 0.1033 S 0 0 0 0 0 0 + 1.3680 1.9182 1.4979 O 0 0 0 0 0 0 + 1.1792 2.5648 -0.9221 O 0 0 0 0 0 0 + -1.9333 -2.0935 -1.1344 H 0 0 0 0 0 0 + 0.3108 -1.0750 -1.0869 H 0 0 0 0 0 0 + -3.0372 3.1997 1.4346 H 0 0 0 0 0 0 + -4.6306 2.9248 2.0563 H 0 0 0 0 0 0 + -6.4471 -1.9357 -0.0764 H 0 0 0 0 0 0 + -7.1440 -0.5797 0.7872 H 0 0 0 0 0 0 + 2.4903 -0.5153 1.6930 H 0 0 0 0 0 0 + 4.3113 -2.0634 1.2029 H 0 0 0 0 0 0 + 4.5964 -0.4697 -2.8040 H 0 0 0 0 0 0 + 2.7576 1.0939 -2.3129 H 0 0 0 0 0 0 + 6.9125 -3.6965 -0.7704 H 0 0 0 0 0 0 + 5.3255 -3.8398 -0.0030 H 0 0 0 0 0 0 + 6.5267 -2.6187 0.5775 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 21 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 21 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 19 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 19 20 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 23 2 0 0 0 +M END +> <Name> +22-8 + +> <Family> +I.1 + +> <PC_uM> +10.500000 + +> <TG_uM> +1.000000 + +> <RL_uM> +2.000000 + +> <set> +1 + +$$$$ +22-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -3.3488 -0.9003 2.6940 N 0 0 0 0 0 0 + -3.5394 -2.2157 2.6091 C 0 0 0 0 0 0 + -2.5627 -3.1064 2.4328 N 0 0 0 0 0 0 + -1.3069 -2.6372 2.3297 C 0 0 0 0 0 0 + -0.9715 -1.2798 2.4028 C 0 0 0 0 0 0 + -2.0797 -0.4542 2.6028 C 0 0 0 0 0 0 + -0.2592 -3.5302 2.1324 C 0 0 0 0 0 0 + 1.0606 -3.0931 2.0100 C 0 0 0 0 0 0 + 1.2836 -1.7357 2.0981 C 0 0 0 0 0 0 + 0.3076 -0.8108 2.2926 N 0 0 0 0 0 0 + -1.9279 0.9266 2.6461 N 0 0 0 0 0 0 + -4.8140 -2.6789 2.7058 N 0 0 0 0 0 0 + 2.8074 0.2323 0.6801 C 0 0 0 0 0 0 + 2.7459 -0.1237 -0.6713 C 0 0 0 0 0 0 + 2.6550 0.8711 -1.6538 C 0 0 0 0 0 0 + 2.6421 2.2213 -1.2935 C 0 0 0 0 0 0 + 2.7315 2.5572 0.0686 C 0 0 0 0 0 0 + 2.8001 1.5746 1.0594 C 0 0 0 0 0 0 + 2.5471 3.2717 -2.1685 O 0 0 0 0 0 0 + 2.5041 2.9596 -3.5593 C 0 0 0 0 0 0 + 2.6804 3.8716 0.4661 O 0 0 0 0 0 0 + 4.0038 4.4156 0.5243 C 0 0 0 0 0 0 + 2.9208 -1.0470 1.9156 S 0 0 0 0 0 0 + 3.8062 -2.0745 1.3702 O 0 0 0 0 0 0 + 3.2852 -0.4274 3.1879 O 0 0 0 0 0 0 + -0.4717 -4.5956 2.0671 H 0 0 0 0 0 0 + 1.8678 -3.7995 1.8480 H 0 0 0 0 0 0 + -1.0425 1.2883 2.9878 H 0 0 0 0 0 0 + -2.7592 1.4750 2.8341 H 0 0 0 0 0 0 + -4.9956 -3.6698 2.6487 H 0 0 0 0 0 0 + -5.5732 -2.0262 2.8357 H 0 0 0 0 0 0 + 2.7588 -1.1701 -0.9740 H 0 0 0 0 0 0 + 2.5928 0.5525 -2.6911 H 0 0 0 0 0 0 + 2.8406 1.8629 2.1065 H 0 0 0 0 0 0 + 2.4676 3.9042 -4.1102 H 0 0 0 0 0 0 + 1.6003 2.3932 -3.8062 H 0 0 0 0 0 0 + 3.4082 2.4271 -3.8724 H 0 0 0 0 0 0 + 3.9181 5.4653 0.8207 H 0 0 0 0 0 0 + 4.4970 4.3765 -0.4529 H 0 0 0 0 0 0 + 4.6077 3.8983 1.2775 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 23 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 23 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 19 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 2 0 0 0 + 23 25 2 0 0 0 +M END +> <Name> +22-9 + +> <Family> +I.1 + +> <PC_uM> +2.700000 + +> <TG_uM> +0.940000 + +> <RL_uM> +0.880000 + +> <set> +1 + +$$$$ +22-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.2901 -0.5962 1.4642 N 0 0 0 0 0 0 + -4.3121 -1.9085 1.6895 C 0 0 0 0 0 0 + -3.2417 -2.6989 1.6221 N 0 0 0 0 0 0 + -2.0683 -2.1237 1.3037 C 0 0 0 0 0 0 + -1.9055 -0.7630 1.0472 C 0 0 0 0 0 0 + -3.0973 -0.0436 1.1606 C 0 0 0 0 0 0 + -0.9286 -2.9015 1.2127 C 0 0 0 0 0 0 + 0.3055 -2.3360 0.8843 C 0 0 0 0 0 0 + 0.3966 -0.9701 0.6524 C 0 0 0 0 0 0 + -0.7020 -0.1946 0.7265 N 0 0 0 0 0 0 + -3.1277 1.3193 0.8870 N 0 0 0 0 0 0 + -5.5033 -2.4815 2.0069 N 0 0 0 0 0 0 + 1.6442 -0.4353 0.3025 N 0 0 0 0 0 0 + 2.0361 0.8093 -0.2367 C 0 0 0 0 0 0 + 1.1311 1.7122 -0.8092 C 0 0 0 0 0 0 + 1.5672 2.9285 -1.3411 C 0 0 0 0 0 0 + 2.9184 3.2575 -1.3131 C 0 0 0 0 0 0 + 3.8418 2.3714 -0.7575 C 0 0 0 0 0 0 + 3.4116 1.1514 -0.2236 C 0 0 0 0 0 0 + 4.2416 0.2101 0.3431 O 0 0 0 0 0 0 + 5.6360 0.5087 0.3718 C 0 0 0 0 0 0 + -0.9897 -3.9720 1.3962 H 0 0 0 0 0 0 + 1.1827 -2.9733 0.8116 H 0 0 0 0 0 0 + -2.2780 1.8480 1.0621 H 0 0 0 0 0 0 + -4.0110 1.7964 1.0268 H 0 0 0 0 0 0 + -5.5513 -3.4743 2.1825 H 0 0 0 0 0 0 + -6.3339 -1.9110 2.0652 H 0 0 0 0 0 0 + 2.4365 -0.9697 0.6607 H 0 0 0 0 0 0 + 0.0701 1.4827 -0.8642 H 0 0 0 0 0 0 + 0.8475 3.6169 -1.7810 H 0 0 0 0 0 0 + 3.2563 4.2056 -1.7285 H 0 0 0 0 0 0 + 4.8878 2.6648 -0.7588 H 0 0 0 0 0 0 + 6.1464 -0.3358 0.8448 H 0 0 0 0 0 0 + 5.8352 1.3995 0.9764 H 0 0 0 0 0 0 + 6.0368 0.6152 -0.6415 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 17 31 1 0 0 0 + 18 19 2 0 0 0 + 18 32 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +22-11 + +> <Family> +I.1 + +> <PC_uM> +8.700000 + +> <TG_uM> +0.460000 + +> <RL_uM> +0.260000 + +> <set> +0 + +$$$$ +22-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.7658 -0.9472 2.3007 N 0 0 0 0 0 0 + -3.7718 -2.2210 2.6889 C 0 0 0 0 0 0 + -2.6903 -2.9980 2.7280 N 0 0 0 0 0 0 + -1.5223 -2.4506 2.3468 C 0 0 0 0 0 0 + -1.3760 -1.1307 1.9222 C 0 0 0 0 0 0 + -2.5782 -0.4199 1.9374 C 0 0 0 0 0 0 + -0.3715 -3.2172 2.3612 C 0 0 0 0 0 0 + 0.8573 -2.6801 1.9712 C 0 0 0 0 0 0 + 0.9316 -1.3530 1.5691 C 0 0 0 0 0 0 + -0.1779 -0.5899 1.5393 N 0 0 0 0 0 0 + -2.6249 0.8975 1.4949 N 0 0 0 0 0 0 + -4.9577 -2.7668 3.0680 N 0 0 0 0 0 0 + 2.1777 -0.8479 1.1609 N 0 0 0 0 0 0 + 2.5373 0.3110 0.4535 C 0 0 0 0 0 0 + 1.6277 1.1120 -0.2414 C 0 0 0 0 0 0 + 2.0520 2.2521 -0.9371 C 0 0 0 0 0 0 + 3.3980 2.6164 -0.9591 C 0 0 0 0 0 0 + 4.3191 1.8250 -0.2795 C 0 0 0 0 0 0 + 3.8896 0.6848 0.4150 C 0 0 0 0 0 0 + 3.6787 3.7478 -1.6725 O 0 0 0 0 0 0 + 5.0458 4.1547 -1.7174 C 0 0 0 0 0 0 + -0.4198 -4.2569 2.6776 H 0 0 0 0 0 0 + 1.7432 -3.3094 1.9843 H 0 0 0 0 0 0 + -1.7839 1.4562 1.6084 H 0 0 0 0 0 0 + -3.5156 1.3755 1.5687 H 0 0 0 0 0 0 + -4.9939 -3.7306 3.3656 H 0 0 0 0 0 0 + -5.7965 -2.2057 3.0484 H 0 0 0 0 0 0 + 2.9606 -1.3382 1.5910 H 0 0 0 0 0 0 + 0.5697 0.8641 -0.2700 H 0 0 0 0 0 0 + 1.3156 2.8538 -1.4675 H 0 0 0 0 0 0 + 5.3805 2.0574 -0.2644 H 0 0 0 0 0 0 + 4.6371 0.0866 0.9355 H 0 0 0 0 0 0 + 5.1013 5.0674 -2.3184 H 0 0 0 0 0 0 + 5.6662 3.3953 -2.2047 H 0 0 0 0 0 0 + 5.4190 4.3909 -0.7155 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 22 1 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +22-12 + +> <Family> +I.1 + +> <PC_uM> +90.400000 + +> <TG_uM> +2.800000 + +> <RL_uM> +3.800000 + +> <set> +2 + +$$$$ +22-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.3034 0.6403 1.0227 N 0 0 0 0 0 0 + -5.5016 -0.6361 0.7001 C 0 0 0 0 0 0 + -4.5292 -1.4878 0.3801 N 0 0 0 0 0 0 + -3.2701 -1.0173 0.3880 C 0 0 0 0 0 0 + -2.9215 0.2937 0.7108 C 0 0 0 0 0 0 + -4.0285 1.0815 1.0372 C 0 0 0 0 0 0 + -2.2273 -1.8602 0.0536 C 0 0 0 0 0 0 + -0.9049 -1.4102 0.0521 C 0 0 0 0 0 0 + -0.6286 -0.0985 0.4007 C 0 0 0 0 0 0 + -1.6293 0.7504 0.7127 N 0 0 0 0 0 0 + -3.8732 2.4300 1.3387 N 0 0 0 0 0 0 + -6.7782 -1.1025 0.6955 N 0 0 0 0 0 0 + 0.6536 0.4432 0.4173 N 0 0 0 0 0 0 + 1.9448 -0.1031 0.4303 C 0 0 0 0 0 0 + 2.2370 -1.3847 0.9088 C 0 0 0 0 0 0 + 3.5395 -1.9066 0.8625 C 0 0 0 0 0 0 + 4.5822 -1.1573 0.3208 C 0 0 0 0 0 0 + 4.2921 0.1197 -0.1754 C 0 0 0 0 0 0 + 2.9979 0.6476 -0.1076 C 0 0 0 0 0 0 + 5.8868 -1.5640 0.2335 O 0 0 0 0 0 0 + 6.1873 -2.8786 0.6961 C 0 0 0 0 0 0 + 5.2893 0.9157 -0.6852 O 0 0 0 0 0 0 + 5.4283 0.6803 -2.0912 C 0 0 0 0 0 0 + -2.4360 -2.8915 -0.2234 H 0 0 0 0 0 0 + -0.1235 -2.0955 -0.2566 H 0 0 0 0 0 0 + -2.9996 2.7120 1.7735 H 0 0 0 0 0 0 + -4.7092 2.9363 1.6087 H 0 0 0 0 0 0 + -6.9588 -2.0650 0.4512 H 0 0 0 0 0 0 + -7.5396 -0.4802 0.9232 H 0 0 0 0 0 0 + 0.6158 1.4531 0.5448 H 0 0 0 0 0 0 + 1.4654 -1.9959 1.3723 H 0 0 0 0 0 0 + 3.6963 -2.9018 1.2714 H 0 0 0 0 0 0 + 2.8126 1.6486 -0.4919 H 0 0 0 0 0 0 + 7.2523 -3.0583 0.5206 H 0 0 0 0 0 0 + 5.6258 -3.6329 0.1355 H 0 0 0 0 0 0 + 6.0058 -2.9651 1.7719 H 0 0 0 0 0 0 + 6.2535 1.3007 -2.4537 H 0 0 0 0 0 0 + 4.5201 0.9734 -2.6288 H 0 0 0 0 0 0 + 5.6756 -0.3665 -2.2983 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +22-15 + +> <Family> +I.1 + +> <PC_uM> +40.400000 + +> <TG_uM> +0.680000 + +> <RL_uM> +1.100000 + +> <set> +0 + +$$$$ +22-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -3.8246 -0.5308 1.7697 N 0 0 0 0 0 0 + -4.0046 -1.8438 1.8996 C 0 0 0 0 0 0 + -3.0203 -2.7412 1.8741 N 0 0 0 0 0 0 + -1.7682 -2.2800 1.7046 C 0 0 0 0 0 0 + -1.4408 -0.9334 1.5599 C 0 0 0 0 0 0 + -2.5569 -0.0955 1.6143 C 0 0 0 0 0 0 + -0.7121 -3.1707 1.6599 C 0 0 0 0 0 0 + 0.6018 -2.7269 1.4864 C 0 0 0 0 0 0 + 0.8639 -1.3667 1.3634 C 0 0 0 0 0 0 + -0.1586 -0.4836 1.3910 N 0 0 0 0 0 0 + -2.4189 1.2759 1.4344 N 0 0 0 0 0 0 + -5.2741 -2.3004 2.0666 N 0 0 0 0 0 0 + 2.1810 -0.8914 1.1801 N 0 0 0 0 0 0 + 2.5670 0.1973 0.3611 C 0 0 0 0 0 0 + 1.7725 0.5965 -0.7281 C 0 0 0 0 0 0 + 2.1408 1.6586 -1.5657 C 0 0 0 0 0 0 + 3.3236 2.3588 -1.3468 C 0 0 0 0 0 0 + 4.1339 1.9823 -0.2817 C 0 0 0 0 0 0 + 3.7594 0.9164 0.5547 C 0 0 0 0 0 0 + 3.5702 3.3710 -2.2306 O 0 0 0 0 0 0 + 4.7780 4.1072 -2.0419 C 0 0 0 0 0 0 + 3.1623 -1.3972 2.1539 C 0 0 0 0 0 0 + -0.9028 -4.2378 1.7534 H 0 0 0 0 0 0 + 1.3987 -3.4626 1.4232 H 0 0 0 0 0 0 + -1.5358 1.6962 1.7098 H 0 0 0 0 0 0 + -3.2555 1.8403 1.5270 H 0 0 0 0 0 0 + -5.4419 -3.2908 2.1656 H 0 0 0 0 0 0 + -6.0429 -1.6468 2.0873 H 0 0 0 0 0 0 + 0.8451 0.0742 -0.9578 H 0 0 0 0 0 0 + 1.4907 1.9297 -2.3959 H 0 0 0 0 0 0 + 5.0689 2.4911 -0.0618 H 0 0 0 0 0 0 + 4.4362 0.6794 1.3733 H 0 0 0 0 0 0 + 4.8263 4.8724 -2.8225 H 0 0 0 0 0 0 + 5.6543 3.4602 -2.1533 H 0 0 0 0 0 0 + 4.7804 4.6174 -1.0730 H 0 0 0 0 0 0 + 3.3325 -0.6546 2.9427 H 0 0 0 0 0 0 + 4.1152 -1.6263 1.6624 H 0 0 0 0 0 0 + 2.8531 -2.3178 2.6600 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 22 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +22-19 + +> <Family> +I.1 + +> <PC_uM> +0.220000 + +> <TG_uM> +0.008600 + +> <RL_uM> +0.006800 + +> <set> +0 + +$$$$ +22-21 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.2799 0.3409 1.0986 N 0 0 0 0 0 0 + -5.3825 -0.9136 0.6640 C 0 0 0 0 0 0 + -4.3546 -1.6445 0.2352 N 0 0 0 0 0 0 + -3.1395 -1.0673 0.2455 C 0 0 0 0 0 0 + -2.8928 0.2330 0.6767 C 0 0 0 0 0 0 + -4.0470 0.8885 1.1112 C 0 0 0 0 0 0 + -2.0399 -1.7759 -0.1992 C 0 0 0 0 0 0 + -0.7624 -1.2068 -0.1994 C 0 0 0 0 0 0 + -0.5761 0.0923 0.2603 C 0 0 0 0 0 0 + -1.6468 0.8023 0.6806 N 0 0 0 0 0 0 + -3.9904 2.2135 1.5293 N 0 0 0 0 0 0 + -6.6153 -1.4863 0.6529 N 0 0 0 0 0 0 + 0.6987 0.6986 0.2658 N 0 0 0 0 0 0 + 1.9621 0.0975 0.1031 C 0 0 0 0 0 0 + 2.3048 -1.0672 0.8088 C 0 0 0 0 0 0 + 3.5545 -1.6865 0.6518 C 0 0 0 0 0 0 + 4.5021 -1.1483 -0.2161 C 0 0 0 0 0 0 + 4.1792 0.0284 -0.9039 C 0 0 0 0 0 0 + 2.9251 0.6346 -0.7619 C 0 0 0 0 0 0 + 5.7446 -1.6714 -0.4566 O 0 0 0 0 0 0 + 6.0775 -2.8847 0.2149 C 0 0 0 0 0 0 + 5.0723 0.5719 -1.7963 O 0 0 0 0 0 0 + 5.8265 1.6082 -1.1574 C 0 0 0 0 0 0 + 0.6825 2.1600 0.4217 C 0 0 0 0 0 0 + -2.1657 -2.7935 -0.5631 H 0 0 0 0 0 0 + 0.0632 -1.7965 -0.5856 H 0 0 0 0 0 0 + -3.1240 2.5310 1.9542 H 0 0 0 0 0 0 + -4.8523 2.6226 1.8721 H 0 0 0 0 0 0 + -6.7241 -2.4344 0.3243 H 0 0 0 0 0 0 + -7.4162 -0.9580 0.9666 H 0 0 0 0 0 0 + 1.5996 -1.5071 1.5137 H 0 0 0 0 0 0 + 3.7460 -2.5872 1.2292 H 0 0 0 0 0 0 + 2.7005 1.5194 -1.3535 H 0 0 0 0 0 0 + 7.0854 -3.1724 -0.0994 H 0 0 0 0 0 0 + 5.3957 -3.6929 -0.0694 H 0 0 0 0 0 0 + 6.0945 -2.7411 1.3002 H 0 0 0 0 0 0 + 6.5833 1.9551 -1.8669 H 0 0 0 0 0 0 + 6.3418 1.2357 -0.2651 H 0 0 0 0 0 0 + 5.1846 2.4581 -0.9019 H 0 0 0 0 0 0 + 1.6806 2.5754 0.6064 H 0 0 0 0 0 0 + 0.0776 2.4662 1.2838 H 0 0 0 0 0 0 + 0.2816 2.6356 -0.4807 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +22-21 + +> <Family> +I.1 + +> <PC_uM> +0.002300 + +> <TG_uM> +0.000880 + +> <RL_uM> +0.000400 + +> <set> +2 + +$$$$ +22-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.3899 1.6768 0.6623 N 0 0 0 0 0 0 + -4.6956 0.5839 -0.0348 C 0 0 0 0 0 0 + -3.7978 -0.2073 -0.6201 N 0 0 0 0 0 0 + -2.5017 0.1289 -0.4917 C 0 0 0 0 0 0 + -2.0457 1.2414 0.2123 C 0 0 0 0 0 0 + -3.0818 1.9825 0.7854 C 0 0 0 0 0 0 + -1.5293 -0.6511 -1.0899 C 0 0 0 0 0 0 + -0.1724 -0.3350 -0.9741 C 0 0 0 0 0 0 + 0.2099 0.7718 -0.2379 C 0 0 0 0 0 0 + -0.7203 1.5634 0.3342 N 0 0 0 0 0 0 + -2.8094 3.1558 1.4798 N 0 0 0 0 0 0 + -6.0085 0.2544 -0.1601 N 0 0 0 0 0 0 + 1.5262 1.1728 -0.0532 N 0 0 0 0 0 0 + 2.7963 0.5787 -0.1936 C 0 0 0 0 0 0 + 2.9926 -0.8074 -0.2558 C 0 0 0 0 0 0 + 4.2660 -1.3610 -0.4363 C 0 0 0 0 0 0 + 5.3661 -0.5180 -0.5595 C 0 0 0 0 0 0 + 5.1986 0.8692 -0.4945 C 0 0 0 0 0 0 + 3.9272 1.4212 -0.3125 C 0 0 0 0 0 0 + 3.6660 2.7695 -0.2305 O 0 0 0 0 0 0 + 4.7766 3.6565 -0.3453 C 0 0 0 0 0 0 + 4.2953 -2.7286 -0.4684 O 0 0 0 0 0 0 + 5.5713 -3.3411 -0.6487 C 0 0 0 0 0 0 + -1.8218 -1.5243 -1.6695 H 0 0 0 0 0 0 + 0.5486 -0.9505 -1.4994 H 0 0 0 0 0 0 + -1.9094 3.2256 1.9460 H 0 0 0 0 0 0 + -3.5952 3.6297 1.9100 H 0 0 0 0 0 0 + -6.2721 -0.5675 -0.6833 H 0 0 0 0 0 0 + -6.7134 0.8332 0.2722 H 0 0 0 0 0 0 + 1.5692 2.1040 0.3609 H 0 0 0 0 0 0 + 2.1587 -1.4903 -0.1206 H 0 0 0 0 0 0 + 6.3735 -0.9012 -0.7009 H 0 0 0 0 0 0 + 6.0871 1.4875 -0.5896 H 0 0 0 0 0 0 + 4.3954 4.6786 -0.2592 H 0 0 0 0 0 0 + 5.2565 3.5612 -1.3246 H 0 0 0 0 0 0 + 5.4921 3.4988 0.4683 H 0 0 0 0 0 0 + 5.4223 -4.4253 -0.6547 H 0 0 0 0 0 0 + 6.2431 -3.1008 0.1818 H 0 0 0 0 0 0 + 6.0107 -3.0592 -1.6112 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 18 33 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +22-14 + +> <Family> +I.1 + +> <PC_uM> +16.100000 + +> <TG_uM> +0.730000 + +> <RL_uM> +3.600000 + +> <set> +2 + +$$$$ +22-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -3.8344 -0.1062 2.2191 N 0 0 0 0 0 0 + -4.0414 -1.3316 2.6971 C 0 0 0 0 0 0 + -3.1121 -2.2859 2.7421 N 0 0 0 0 0 0 + -1.8908 -1.9813 2.2656 C 0 0 0 0 0 0 + -1.5444 -0.7408 1.7403 C 0 0 0 0 0 0 + -2.5975 0.1746 1.7619 C 0 0 0 0 0 0 + -0.8875 -2.9309 2.2793 C 0 0 0 0 0 0 + 0.3913 -2.6463 1.7840 C 0 0 0 0 0 0 + 0.6757 -1.3888 1.2644 C 0 0 0 0 0 0 + -0.2974 -0.4494 1.2613 N 0 0 0 0 0 0 + -2.4371 1.4475 1.2258 N 0 0 0 0 0 0 + -5.2817 -1.6291 3.1666 N 0 0 0 0 0 0 + 1.9399 -1.0378 0.7664 N 0 0 0 0 0 0 + 2.3121 0.2540 0.3109 C 0 0 0 0 0 0 + 1.6054 0.8424 -0.7564 C 0 0 0 0 0 0 + 1.9353 2.1093 -1.2477 C 0 0 0 0 0 0 + 2.9953 2.8035 -0.6732 C 0 0 0 0 0 0 + 3.7061 2.2465 0.3962 C 0 0 0 0 0 0 + 3.3648 0.9876 0.9057 C 0 0 0 0 0 0 + 3.9863 0.4072 1.9848 O 0 0 0 0 0 0 + 4.8212 1.2462 2.7806 C 0 0 0 0 0 0 + 1.1555 2.5488 -2.2822 O 0 0 0 0 0 0 + 1.4517 3.8429 -2.8047 C 0 0 0 0 0 0 + 3.0122 -2.0396 0.7236 C 0 0 0 0 0 0 + -1.0875 -3.9203 2.6840 H 0 0 0 0 0 0 + 1.1379 -3.4326 1.8313 H 0 0 0 0 0 0 + -1.5019 1.8434 1.2391 H 0 0 0 0 0 0 + -3.2189 2.0856 1.3116 H 0 0 0 0 0 0 + -5.4730 -2.5482 3.5379 H 0 0 0 0 0 0 + -6.0066 -0.9270 3.1399 H 0 0 0 0 0 0 + 0.7821 0.2969 -1.2161 H 0 0 0 0 0 0 + 3.2955 3.7881 -1.0227 H 0 0 0 0 0 0 + 4.5227 2.8308 0.8125 H 0 0 0 0 0 0 + 5.0985 0.6835 3.6766 H 0 0 0 0 0 0 + 4.2923 2.1488 3.1058 H 0 0 0 0 0 0 + 5.7414 1.4963 2.2440 H 0 0 0 0 0 0 + 0.7243 4.0579 -3.5931 H 0 0 0 0 0 0 + 2.4496 3.8645 -3.2545 H 0 0 0 0 0 0 + 1.3459 4.6147 -2.0356 H 0 0 0 0 0 0 + 3.3436 -2.3004 1.7348 H 0 0 0 0 0 0 + 3.8877 -1.6942 0.1591 H 0 0 0 0 0 0 + 2.6719 -2.9488 0.2124 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 18 33 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +22-20 + +> <Family> +I.1 + +> <PC_uM> +0.034000 + +> <TG_uM> +0.041000 + +> <RL_uM> +0.004200 + +> <set> +0 + +$$$$ +22-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.2939 -1.6898 2.2823 N 0 0 0 0 0 0 + -4.2634 -2.9754 2.6282 C 0 0 0 0 0 0 + -3.1511 -3.7045 2.7071 N 0 0 0 0 0 0 + -1.9894 -3.0926 2.4151 C 0 0 0 0 0 0 + -1.8801 -1.7533 2.0430 C 0 0 0 0 0 0 + -3.1129 -1.0978 2.0085 C 0 0 0 0 0 0 + -0.8069 -3.8071 2.4738 C 0 0 0 0 0 0 + 0.4163 -3.2023 2.1769 C 0 0 0 0 0 0 + 0.4516 -1.8598 1.8239 C 0 0 0 0 0 0 + -0.6883 -1.1462 1.7512 N 0 0 0 0 0 0 + -3.1942 0.2308 1.6064 N 0 0 0 0 0 0 + -5.4428 -3.5864 2.9176 N 0 0 0 0 0 0 + 1.6941 -1.2835 1.5095 N 0 0 0 0 0 0 + 2.0362 -0.0834 0.8615 C 0 0 0 0 0 0 + 1.1275 0.6856 0.1268 C 0 0 0 0 0 0 + 1.5341 1.8682 -0.4989 C 0 0 0 0 0 0 + 2.8487 2.3270 -0.3765 C 0 0 0 0 0 0 + 3.7836 1.5430 0.3023 C 0 0 0 0 0 0 + 3.3682 0.3630 0.9326 C 0 0 0 0 0 0 + 0.5928 2.6093 -1.1691 O 0 0 0 0 0 0 + 0.5787 2.2385 -2.5521 C 0 0 0 0 0 0 + 5.1044 1.8694 0.4693 O 0 0 0 0 0 0 + 5.7726 2.1955 -0.7528 C 0 0 0 0 0 0 + 3.2024 3.5180 -0.9554 O 0 0 0 0 0 0 + 3.0285 4.5850 -0.0158 C 0 0 0 0 0 0 + -0.8251 -4.8585 2.7526 H 0 0 0 0 0 0 + 1.3284 -3.7911 2.2231 H 0 0 0 0 0 0 + -2.3883 0.8219 1.7887 H 0 0 0 0 0 0 + -4.1089 0.6659 1.6412 H 0 0 0 0 0 0 + -5.4515 -4.5607 3.1810 H 0 0 0 0 0 0 + -6.3041 -3.0627 2.8657 H 0 0 0 0 0 0 + 2.4716 -1.7495 1.9753 H 0 0 0 0 0 0 + 0.0917 0.3760 0.0210 H 0 0 0 0 0 0 + 4.1043 -0.2189 1.4861 H 0 0 0 0 0 0 + -0.1823 2.8451 -3.0519 H 0 0 0 0 0 0 + 0.3081 1.1840 -2.6746 H 0 0 0 0 0 0 + 1.5437 2.4435 -3.0282 H 0 0 0 0 0 0 + 6.8266 1.9260 -0.6348 H 0 0 0 0 0 0 + 5.7240 3.2729 -0.9339 H 0 0 0 0 0 0 + 5.3779 1.6374 -1.6095 H 0 0 0 0 0 0 + 3.3166 5.5160 -0.5128 H 0 0 0 0 0 0 + 3.6757 4.4516 0.8578 H 0 0 0 0 0 0 + 1.9817 4.6749 0.2941 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 24 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +22-16 + +> <Family> +I.1 + +> <PC_uM> +25.900000 + +> <TG_uM> +2.400000 + +> <RL_uM> +3.200000 + +> <set> +1 + +$$$$ +22-22 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.2553 -1.0559 2.2205 N 0 0 0 0 0 0 + -4.4737 -2.3672 2.1437 C 0 0 0 0 0 0 + -3.5206 -3.2749 1.9379 N 0 0 0 0 0 0 + -2.2600 -2.8265 1.8000 C 0 0 0 0 0 0 + -1.8938 -1.4838 1.8625 C 0 0 0 0 0 0 + -2.9796 -0.6358 2.0918 C 0 0 0 0 0 0 + -1.2350 -3.7262 1.5741 C 0 0 0 0 0 0 + 0.0868 -3.2958 1.4276 C 0 0 0 0 0 0 + 0.3887 -1.9416 1.5173 C 0 0 0 0 0 0 + -0.6037 -1.0473 1.7222 N 0 0 0 0 0 0 + -2.8024 0.7424 2.1313 N 0 0 0 0 0 0 + -5.7516 -2.8102 2.2820 N 0 0 0 0 0 0 + 1.7132 -1.4745 1.3665 N 0 0 0 0 0 0 + 2.0939 -0.2543 0.7532 C 0 0 0 0 0 0 + 1.2908 0.3207 -0.2504 C 0 0 0 0 0 0 + 1.6493 1.5172 -0.8796 C 0 0 0 0 0 0 + 2.8061 2.1995 -0.5020 C 0 0 0 0 0 0 + 3.6520 1.6251 0.4472 C 0 0 0 0 0 0 + 3.2829 0.4270 1.0789 C 0 0 0 0 0 0 + 0.7963 2.0426 -1.8172 O 0 0 0 0 0 0 + 1.1889 1.6143 -3.1259 C 0 0 0 0 0 0 + 4.8254 2.1861 0.8831 O 0 0 0 0 0 0 + 5.7225 2.5246 -0.1788 C 0 0 0 0 0 0 + 3.1063 3.3984 -1.0937 O 0 0 0 0 0 0 + 2.5522 4.4718 -0.3240 C 0 0 0 0 0 0 + 2.7108 -2.1597 2.2050 C 0 0 0 0 0 0 + -1.4573 -4.7887 1.5009 H 0 0 0 0 0 0 + 0.8558 -4.0333 1.2163 H 0 0 0 0 0 0 + -1.8992 1.0871 2.4434 H 0 0 0 0 0 0 + -3.6174 1.3059 2.3438 H 0 0 0 0 0 0 + -5.9483 -3.7987 2.2292 H 0 0 0 0 0 0 + -6.4968 -2.1480 2.4399 H 0 0 0 0 0 0 + 0.3696 -0.1664 -0.5637 H 0 0 0 0 0 0 + 3.9550 0.0445 1.8440 H 0 0 0 0 0 0 + 0.4878 2.0508 -3.8434 H 0 0 0 0 0 0 + 1.1336 0.5238 -3.2158 H 0 0 0 0 0 0 + 2.1951 1.9679 -3.3754 H 0 0 0 0 0 0 + 6.7414 2.4512 0.2136 H 0 0 0 0 0 0 + 5.5621 3.5595 -0.4938 H 0 0 0 0 0 0 + 5.6412 1.8406 -1.0315 H 0 0 0 0 0 0 + 2.8124 5.4090 -0.8248 H 0 0 0 0 0 0 + 2.9782 4.4961 0.6850 H 0 0 0 0 0 0 + 1.4600 4.4033 -0.2763 H 0 0 0 0 0 0 + 2.8740 -1.6009 3.1343 H 0 0 0 0 0 0 + 3.6643 -2.2597 1.6730 H 0 0 0 0 0 0 + 2.4241 -3.1750 2.4973 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 24 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +22-22 + +> <Family> +I.1 + +> <PC_uM> +0.021000 + +> <TG_uM> +0.007600 + +> <RL_uM> +0.003700 + +> <set> +0 + +$$$$ +22-23 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -3.2787 -1.1057 0.5269 N 0 0 0 0 0 0 + -3.3767 -2.3503 0.9902 C 0 0 0 0 0 0 + -2.3334 -3.1209 1.2943 N 0 0 0 0 0 0 + -1.1069 -2.5963 1.1198 C 0 0 0 0 0 0 + -0.8638 -1.3121 0.6424 C 0 0 0 0 0 0 + -2.0359 -0.6111 0.3495 C 0 0 0 0 0 0 + 0.0108 -3.3494 1.4238 C 0 0 0 0 0 0 + 1.3017 -2.8366 1.2533 C 0 0 0 0 0 0 + 1.4822 -1.5477 0.7650 C 0 0 0 0 0 0 + 0.3937 -0.7999 0.4704 N 0 0 0 0 0 0 + -1.9788 0.7060 -0.0910 N 0 0 0 0 0 0 + -4.6205 -2.8694 1.1671 N 0 0 0 0 0 0 + 2.7500 -0.9748 0.5844 N 0 0 0 0 0 0 + 3.0038 0.2553 -0.0795 C 0 0 0 0 0 0 + 2.6619 0.3745 -1.4392 C 0 0 0 0 0 0 + 2.9311 1.5425 -2.1462 C 0 0 0 0 0 0 + 3.5465 2.6140 -1.5048 C 0 0 0 0 0 0 + 3.8919 2.5390 -0.1473 C 0 0 0 0 0 0 + 3.6189 1.3562 0.5880 C 0 0 0 0 0 0 + 4.5025 3.6346 0.4859 C 0 0 0 0 0 0 + 4.8397 3.5867 1.8379 C 0 0 0 0 0 0 + 4.5658 2.4438 2.5770 C 0 0 0 0 0 0 + 3.9608 1.3456 1.9612 C 0 0 0 0 0 0 + 3.9567 -1.7814 0.8047 C 0 0 0 0 0 0 + -0.1100 -4.3617 1.8042 H 0 0 0 0 0 0 + 2.1387 -3.4774 1.5118 H 0 0 0 0 0 0 + -1.1506 0.9893 -0.6071 H 0 0 0 0 0 0 + -2.8567 1.1520 -0.3306 H 0 0 0 0 0 0 + -4.7262 -3.8097 1.5184 H 0 0 0 0 0 0 + -5.4323 -2.3110 0.9481 H 0 0 0 0 0 0 + 2.1897 -0.4592 -1.9564 H 0 0 0 0 0 0 + 2.6648 1.6163 -3.1988 H 0 0 0 0 0 0 + 3.7507 3.5184 -2.0778 H 0 0 0 0 0 0 + 4.7190 4.5447 -0.0736 H 0 0 0 0 0 0 + 5.3106 4.4455 2.3129 H 0 0 0 0 0 0 + 4.8183 2.4033 3.6351 H 0 0 0 0 0 0 + 3.7472 0.4705 2.5736 H 0 0 0 0 0 0 + 4.8819 -1.2136 0.6464 H 0 0 0 0 0 0 + 3.9832 -2.6304 0.1116 H 0 0 0 0 0 0 + 3.9925 -2.1552 1.8342 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 33 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 23 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +22-23 + +> <Family> +I.1 + +> <PC_uM> +5.100000 + +> <TG_uM> +2.100000 + +> <RL_uM> +3.300000 + +> <set> +0 + +$$$$ +22-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -4.4756 -1.4215 1.8071 N 0 0 0 0 0 0 + -4.4624 -2.7134 2.1301 C 0 0 0 0 0 0 + -3.3645 -3.4674 2.1610 N 0 0 0 0 0 0 + -2.1995 -2.8755 1.8421 C 0 0 0 0 0 0 + -2.0726 -1.5326 1.4893 C 0 0 0 0 0 0 + -3.2911 -0.8503 1.5054 C 0 0 0 0 0 0 + -1.0317 -3.6161 1.8510 C 0 0 0 0 0 0 + 0.1946 -3.0325 1.5250 C 0 0 0 0 0 0 + 0.2486 -1.6852 1.1932 C 0 0 0 0 0 0 + -0.8775 -0.9465 1.1696 N 0 0 0 0 0 0 + -3.3565 0.4866 1.1287 N 0 0 0 0 0 0 + -5.6453 -3.3037 2.4470 N 0 0 0 0 0 0 + 1.4934 -1.1312 0.8494 N 0 0 0 0 0 0 + 1.8439 0.0706 0.2096 C 0 0 0 0 0 0 + 0.9339 0.8710 -0.4855 C 0 0 0 0 0 0 + 1.3404 2.0562 -1.1115 C 0 0 0 0 0 0 + 2.6770 2.4725 -1.0624 C 0 0 0 0 0 0 + 3.6159 1.6763 -0.3730 C 0 0 0 0 0 0 + 3.1855 0.4884 0.2483 C 0 0 0 0 0 0 + 3.1013 3.6585 -1.6840 C 0 0 0 0 0 0 + 4.4385 4.0544 -1.6251 C 0 0 0 0 0 0 + 5.3660 3.2702 -0.9456 C 0 0 0 0 0 0 + 4.9582 2.0888 -0.3236 C 0 0 0 0 0 0 + -1.0643 -4.6715 2.1128 H 0 0 0 0 0 0 + 1.0944 -3.6417 1.5323 H 0 0 0 0 0 0 + -2.5320 1.0570 1.2935 H 0 0 0 0 0 0 + -4.2598 0.9406 1.2006 H 0 0 0 0 0 0 + -5.6671 -4.2819 2.6947 H 0 0 0 0 0 0 + -6.4961 -2.7608 2.4314 H 0 0 0 0 0 0 + 2.2747 -1.6221 1.2818 H 0 0 0 0 0 0 + -0.1121 0.5865 -0.5687 H 0 0 0 0 0 0 + 0.5962 2.6492 -1.6423 H 0 0 0 0 0 0 + 3.9164 -0.1226 0.7787 H 0 0 0 0 0 0 + 2.3900 4.2853 -2.2210 H 0 0 0 0 0 0 + 4.7548 4.9759 -2.1108 H 0 0 0 0 0 0 + 6.4095 3.5773 -0.8987 H 0 0 0 0 0 0 + 5.7003 1.4894 0.2032 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 24 1 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +22-17 + +> <Family> +I.1 + +> <PC_uM> +15.000000 + +> <TG_uM> +1.100000 + +> <RL_uM> +2.000000 + +> <set> +1 + +$$$$ +22-24 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -4.4803 -0.8680 1.4201 N 0 0 0 0 0 0 + -4.6822 -2.1839 1.4479 C 0 0 0 0 0 0 + -3.7137 -3.0930 1.3467 N 0 0 0 0 0 0 + -2.4546 -2.6410 1.2076 C 0 0 0 0 0 0 + -2.1046 -1.2930 1.1673 C 0 0 0 0 0 0 + -3.2060 -0.4432 1.2926 C 0 0 0 0 0 0 + -1.4140 -3.5430 1.0877 C 0 0 0 0 0 0 + -0.0932 -3.1092 0.9430 C 0 0 0 0 0 0 + 0.1919 -1.7484 0.9265 C 0 0 0 0 0 0 + -0.8155 -0.8532 1.0281 N 0 0 0 0 0 0 + -3.0454 0.9355 1.2192 N 0 0 0 0 0 0 + -5.9586 -2.6309 1.5857 N 0 0 0 0 0 0 + 1.5161 -1.2807 0.7750 N 0 0 0 0 0 0 + 1.9102 -0.1239 0.0569 C 0 0 0 0 0 0 + 1.1288 0.3563 -1.0085 C 0 0 0 0 0 0 + 1.4974 1.4850 -1.7518 C 0 0 0 0 0 0 + 2.6744 2.1797 -1.4572 C 0 0 0 0 0 0 + 3.4871 1.7241 -0.3990 C 0 0 0 0 0 0 + 3.0950 0.5841 0.3350 C 0 0 0 0 0 0 + 3.0617 3.3138 -2.1902 C 0 0 0 0 0 0 + 4.2411 3.9926 -1.8808 C 0 0 0 0 0 0 + 5.0454 3.5460 -0.8369 C 0 0 0 0 0 0 + 4.6714 2.4198 -0.1010 C 0 0 0 0 0 0 + 2.4951 -1.8816 1.6954 C 0 0 0 0 0 0 + -1.6227 -4.6107 1.0979 H 0 0 0 0 0 0 + 0.6897 -3.8517 0.8170 H 0 0 0 0 0 0 + -2.1534 1.3182 1.5195 H 0 0 0 0 0 0 + -3.8714 1.5054 1.3596 H 0 0 0 0 0 0 + -6.1429 -3.6230 1.6081 H 0 0 0 0 0 0 + -6.7159 -1.9681 1.6632 H 0 0 0 0 0 0 + 0.2103 -0.1548 -1.2937 H 0 0 0 0 0 0 + 0.8512 1.8097 -2.5665 H 0 0 0 0 0 0 + 3.7438 0.2690 1.1502 H 0 0 0 0 0 0 + 2.4446 3.6779 -3.0110 H 0 0 0 0 0 0 + 4.5308 4.8703 -2.4559 H 0 0 0 0 0 0 + 5.9660 4.0735 -0.5934 H 0 0 0 0 0 0 + 5.3165 2.0876 0.7120 H 0 0 0 0 0 0 + 2.6507 -1.2297 2.5633 H 0 0 0 0 0 0 + 3.4546 -2.0453 1.1906 H 0 0 0 0 0 0 + 2.1935 -2.8571 2.0910 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +22-24 + +> <Family> +I.1 + +> <PC_uM> +0.031700 + +> <TG_uM> +0.014500 + +> <RL_uM> +0.009900 + +> <set> +0 + +$$$$ +22-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -3.6242 -0.6345 1.3679 N 0 0 0 0 0 0 + -3.6239 -1.9447 1.6063 C 0 0 0 0 0 0 + -2.5326 -2.7089 1.5932 N 0 0 0 0 0 0 + -1.3610 -2.1080 1.3185 C 0 0 0 0 0 0 + -1.2206 -0.7463 1.0541 C 0 0 0 0 0 0 + -2.4333 -0.0555 1.1092 C 0 0 0 0 0 0 + -0.1999 -2.8582 1.2848 C 0 0 0 0 0 0 + 1.0331 -2.2659 1.0026 C 0 0 0 0 0 0 + 1.1008 -0.9004 0.7586 C 0 0 0 0 0 0 + -0.0187 -0.1516 0.7780 N 0 0 0 0 0 0 + -2.4853 1.3036 0.8202 N 0 0 0 0 0 0 + -4.8133 -2.5439 1.8787 N 0 0 0 0 0 0 + 2.3522 -0.3379 0.4556 N 0 0 0 0 0 0 + 2.7185 0.8985 -0.1033 C 0 0 0 0 0 0 + 1.8188 1.7604 -0.7410 C 0 0 0 0 0 0 + 2.2441 2.9769 -1.2883 C 0 0 0 0 0 0 + 3.5825 3.3502 -1.2102 C 0 0 0 0 0 0 + 4.4960 2.5054 -0.5886 C 0 0 0 0 0 0 + 4.0662 1.2910 -0.0440 C 0 0 0 0 0 0 + -0.2430 -3.9280 1.4776 H 0 0 0 0 0 0 + 1.9274 -2.8825 0.9745 H 0 0 0 0 0 0 + -1.6568 1.8548 1.0256 H 0 0 0 0 0 0 + -3.3850 1.7600 0.9178 H 0 0 0 0 0 0 + -4.8448 -3.5358 2.0623 H 0 0 0 0 0 0 + -5.6593 -1.9935 1.8949 H 0 0 0 0 0 0 + 3.1275 -0.8638 0.8565 H 0 0 0 0 0 0 + 0.7678 1.4995 -0.8379 H 0 0 0 0 0 0 + 1.5245 3.6299 -1.7791 H 0 0 0 0 0 0 + 3.9128 4.2958 -1.6362 H 0 0 0 0 0 0 + 5.5455 2.7874 -0.5259 H 0 0 0 0 0 0 + 4.8037 0.6486 0.4360 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 20 1 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 18 1 0 0 0 + 17 29 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 +M END +> <Name> +22-10 + +> <Family> +I.1 + +> <PC_uM> +8.300000 + +> <TG_uM> +0.300000 + +> <RL_uM> +0.430000 + +> <set> +0 + +$$$$ +22-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -3.6364 -0.3449 1.0798 N 0 0 0 0 0 0 + -3.7643 -1.6703 1.0643 C 0 0 0 0 0 0 + -2.7453 -2.5202 0.9456 N 0 0 0 0 0 0 + -1.5123 -1.9943 0.8348 C 0 0 0 0 0 0 + -1.2383 -0.6283 0.8403 C 0 0 0 0 0 0 + -2.3869 0.1542 0.9799 C 0 0 0 0 0 0 + -0.4216 -2.8327 0.6992 C 0 0 0 0 0 0 + 0.8740 -2.3214 0.5832 C 0 0 0 0 0 0 + 1.0823 -0.9468 0.6116 C 0 0 0 0 0 0 + 0.0253 -0.1129 0.7294 N 0 0 0 0 0 0 + -2.3033 1.5414 0.9516 N 0 0 0 0 0 0 + -5.0148 -2.1921 1.1740 N 0 0 0 0 0 0 + 2.3800 -0.4029 0.4905 N 0 0 0 0 0 0 + 2.7222 0.7886 -0.1958 C 0 0 0 0 0 0 + 1.9191 1.2669 -1.2497 C 0 0 0 0 0 0 + 2.2404 2.4302 -1.9602 C 0 0 0 0 0 0 + 3.3837 3.1497 -1.6368 C 0 0 0 0 0 0 + 4.2025 2.7027 -0.6067 C 0 0 0 0 0 0 + 3.8762 1.5372 0.1002 C 0 0 0 0 0 0 + 3.3795 -0.9740 1.4078 C 0 0 0 0 0 0 + -0.5701 -3.9102 0.6743 H 0 0 0 0 0 0 + 1.6992 -3.0142 0.4445 H 0 0 0 0 0 0 + -1.4372 1.9635 1.2742 H 0 0 0 0 0 0 + -3.1615 2.0594 1.1007 H 0 0 0 0 0 0 + -5.1431 -3.1931 1.1644 H 0 0 0 0 0 0 + -5.8088 -1.5755 1.2644 H 0 0 0 0 0 0 + 1.0223 0.7263 -1.5490 H 0 0 0 0 0 0 + 1.5937 2.7669 -2.7685 H 0 0 0 0 0 0 + 3.6371 4.0541 -2.1863 H 0 0 0 0 0 0 + 5.1013 3.2593 -0.3459 H 0 0 0 0 0 0 + 4.5531 1.2439 0.8997 H 0 0 0 0 0 0 + 3.5059 -0.3262 2.2834 H 0 0 0 0 0 0 + 4.3463 -1.0931 0.9044 H 0 0 0 0 0 0 + 3.1154 -1.9646 1.7927 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 20 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 18 1 0 0 0 + 17 29 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +22-18 + +> <Family> +I.1 + +> <PC_uM> +0.099500 + +> <TG_uM> +0.002200 + +> <RL_uM> +0.001300 + +> <set> +2 + +$$$$ +22-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -3.6223 -0.8680 1.5502 N 0 0 0 0 0 0 + -3.6222 -2.1766 1.7968 C 0 0 0 0 0 0 + -2.5311 -2.9411 1.7886 N 0 0 0 0 0 0 + -1.3594 -2.3422 1.5105 C 0 0 0 0 0 0 + -1.2188 -0.9822 1.2376 C 0 0 0 0 0 0 + -2.4312 -0.2909 1.2881 C 0 0 0 0 0 0 + -0.1982 -3.0928 1.4816 C 0 0 0 0 0 0 + 1.0348 -2.5024 1.1958 C 0 0 0 0 0 0 + 1.1023 -1.1386 0.9434 C 0 0 0 0 0 0 + -0.0169 -0.3893 0.9581 N 0 0 0 0 0 0 + -2.4826 1.0664 0.9905 N 0 0 0 0 0 0 + -4.8118 -2.7738 2.0728 N 0 0 0 0 0 0 + 2.3534 -0.5771 0.6370 N 0 0 0 0 0 0 + 2.7170 0.6559 0.0701 C 0 0 0 0 0 0 + 1.8151 1.5083 -0.5785 C 0 0 0 0 0 0 + 2.2362 2.7240 -1.1331 C 0 0 0 0 0 0 + 3.5726 3.0998 -1.0481 C 0 0 0 0 0 0 + 4.4906 2.2681 -0.4169 C 0 0 0 0 0 0 + 4.0629 1.0549 0.1343 C 0 0 0 0 0 0 + 4.0910 4.5924 -1.7291 Cl 0 0 0 0 0 0 + -0.2415 -4.1613 1.6811 H 0 0 0 0 0 0 + 1.9292 -3.1191 1.1714 H 0 0 0 0 0 0 + -1.6540 1.6185 1.1929 H 0 0 0 0 0 0 + -3.3821 1.5237 1.0850 H 0 0 0 0 0 0 + -4.8436 -3.7646 2.2623 H 0 0 0 0 0 0 + -5.6577 -2.2232 2.0854 H 0 0 0 0 0 0 + 3.1288 -1.0995 1.0422 H 0 0 0 0 0 0 + 0.7662 1.2408 -0.6791 H 0 0 0 0 0 0 + 1.5108 3.3638 -1.6303 H 0 0 0 0 0 0 + 5.5388 2.5490 -0.3469 H 0 0 0 0 0 0 + 4.8007 0.4196 0.6230 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 +M END +> <Name> +22-13 + +> <Family> +I.1 + +> <PC_uM> +14.600000 + +> <TG_uM> +0.830000 + +> <RL_uM> +0.820000 + +> <set> +2 + +$$$$ +22-25 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.3480 -2.2449 0.6393 N 0 0 0 0 0 0 + -5.3478 -3.1642 1.6027 C 0 0 0 0 0 0 + -4.2639 -3.5395 2.2804 N 0 0 0 0 0 0 + -3.0994 -2.9467 1.9613 C 0 0 0 0 0 0 + -2.9606 -1.9697 0.9759 C 0 0 0 0 0 0 + -4.1690 -1.6564 0.3495 C 0 0 0 0 0 0 + -1.9438 -3.3065 2.6307 C 0 0 0 0 0 0 + -0.7187 -2.7105 2.3249 C 0 0 0 0 0 0 + -0.6611 -1.7350 1.3439 C 0 0 0 0 0 0 + -1.7655 -1.3772 0.6649 N 0 0 0 0 0 0 + -4.2064 -0.7354 -0.6919 N 0 0 0 0 0 0 + -6.5284 -3.7606 1.9161 N 0 0 0 0 0 0 + 0.5561 -1.1788 1.0114 N 0 0 0 0 0 0 + 2.0766 0.1917 -0.2738 C 0 0 0 0 0 0 + 2.5636 1.4101 0.2383 C 0 0 0 0 0 0 + 3.8980 1.7877 0.0480 C 0 0 0 0 0 0 + 4.7504 0.9287 -0.6633 C 0 0 0 0 0 0 + 4.2859 -0.3067 -1.1279 C 0 0 0 0 0 0 + 2.9513 -0.6657 -0.9567 C 0 0 0 0 0 0 + 4.4602 2.9522 0.5042 O 0 0 0 0 0 0 + 3.6107 3.8506 1.2147 C 0 0 0 0 0 0 + 5.1109 -1.1574 -1.8170 O 0 0 0 0 0 0 + 5.7757 -2.0355 -0.9018 C 0 0 0 0 0 0 + 6.0703 1.2715 -0.8442 O 0 0 0 0 0 0 + 6.2280 1.9402 -2.1005 C 0 0 0 0 0 0 + 0.6326 -0.2091 -0.0620 C 0 0 0 0 0 0 + -1.9847 -4.0679 3.4065 H 0 0 0 0 0 0 + 0.1772 -3.0183 2.8570 H 0 0 0 0 0 0 + -3.5184 0.0119 -0.6764 H 0 0 0 0 0 0 + -5.1181 -0.5189 -1.0787 H 0 0 0 0 0 0 + -6.5579 -4.4629 2.6404 H 0 0 0 0 0 0 + -7.3690 -3.5000 1.4217 H 0 0 0 0 0 0 + 1.2473 -1.1001 1.7526 H 0 0 0 0 0 0 + 1.8710 2.0473 0.7837 H 0 0 0 0 0 0 + 2.5907 -1.6174 -1.3437 H 0 0 0 0 0 0 + 4.2098 4.7216 1.4967 H 0 0 0 0 0 0 + 3.2352 3.3916 2.1350 H 0 0 0 0 0 0 + 2.7905 4.2013 0.5798 H 0 0 0 0 0 0 + 6.4172 -2.7020 -1.4859 H 0 0 0 0 0 0 + 5.0553 -2.6515 -0.3524 H 0 0 0 0 0 0 + 6.4104 -1.4768 -0.2054 H 0 0 0 0 0 0 + 7.2768 2.2382 -2.1896 H 0 0 0 0 0 0 + 5.6120 2.8448 -2.1507 H 0 0 0 0 0 0 + 5.9930 1.2721 -2.9361 H 0 0 0 0 0 0 + 0.0298 0.6769 0.1731 H 0 0 0 0 0 0 + 0.2448 -0.6278 -0.9996 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 26 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 24 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +22-25 + +> <Family> +I.1 + +> <PC_uM> +29.400000 + +> <TG_uM> +0.490000 + +> <RL_uM> +1.400000 + +> <set> +2 + +$$$$ +18-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 50 0 0 0 0 0 0 0 0999 V2000 + -4.2134 1.5265 1.6786 N 0 0 0 0 0 0 + -4.5673 0.4798 0.9354 C 0 0 0 0 0 0 + -3.7076 -0.3056 0.2880 N 0 0 0 0 0 0 + -2.3992 -0.0122 0.3960 C 0 0 0 0 0 0 + -1.8942 1.0519 1.1421 C 0 0 0 0 0 0 + -2.8943 1.7890 1.7819 C 0 0 0 0 0 0 + -2.5707 2.9162 2.5294 N 0 0 0 0 0 0 + -5.8919 0.1939 0.8269 N 0 0 0 0 0 0 + -1.4670 -0.7958 -0.2627 C 0 0 0 0 0 0 + -0.0986 -0.5272 -0.1791 C 0 0 0 0 0 0 + 0.3388 0.5457 0.5847 C 0 0 0 0 0 0 + -0.5566 1.3329 1.2400 N 0 0 0 0 0 0 + 1.8047 0.9452 0.7307 C 0 0 0 0 0 0 + 2.8414 -0.0073 0.2382 N 0 0 0 0 0 0 + 3.3338 -0.9150 1.2152 C 0 0 0 0 0 0 + 4.6978 -1.0619 1.5395 C 0 0 0 0 0 0 + 5.7766 -0.2087 1.0355 C 0 0 0 0 0 0 + 5.8343 0.4473 -0.1258 C 0 0 0 0 0 0 + 4.8313 0.4911 -1.1928 C 0 0 0 0 0 0 + 3.4419 0.3598 -0.9975 C 0 0 0 0 0 0 + 2.4223 -1.7476 1.9066 C 0 0 0 0 0 0 + 2.8281 -2.6860 2.8606 C 0 0 0 0 0 0 + 4.1710 -2.8220 3.1605 C 0 0 0 0 0 0 + 5.0954 -2.0117 2.5091 C 0 0 0 0 0 0 + 5.3361 0.8217 -2.4717 C 0 0 0 0 0 0 + 4.4928 1.0271 -3.5594 C 0 0 0 0 0 0 + 3.1254 0.9226 -3.3810 C 0 0 0 0 0 0 + 2.6140 0.5987 -2.1208 C 0 0 0 0 0 0 + -1.6627 2.9274 2.9849 H 0 0 0 0 0 0 + -3.3339 3.3853 3.0038 H 0 0 0 0 0 0 + -6.1910 -0.5929 0.2699 H 0 0 0 0 0 0 + -6.5695 0.7713 1.3026 H 0 0 0 0 0 0 + -1.8037 -1.6414 -0.8594 H 0 0 0 0 0 0 + 0.6000 -1.1732 -0.7037 H 0 0 0 0 0 0 + 1.9855 1.1550 1.7949 H 0 0 0 0 0 0 + 1.9203 1.9192 0.2339 H 0 0 0 0 0 0 + 6.6430 -0.1177 1.6925 H 0 0 0 0 0 0 + 6.7429 1.0197 -0.3190 H 0 0 0 0 0 0 + 1.3579 -1.7052 1.7001 H 0 0 0 0 0 0 + 2.0885 -3.3093 3.3598 H 0 0 0 0 0 0 + 4.5011 -3.5470 3.9013 H 0 0 0 0 0 0 + 6.1479 -2.1229 2.7726 H 0 0 0 0 0 0 + 6.4095 0.9341 -2.6284 H 0 0 0 0 0 0 + 4.9049 1.2801 -4.5340 H 0 0 0 0 0 0 + 2.4486 1.0879 -4.2172 H 0 0 0 0 0 0 + 1.5338 0.5203 -2.0446 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 9 1 0 0 0 + 5 6 2 0 0 0 + 5 12 1 0 0 0 + 6 7 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 9 33 1 0 0 0 + 10 11 1 0 0 0 + 10 34 1 0 0 0 + 11 12 2 0 0 0 + 11 13 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 15 1 0 0 0 + 14 20 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 19 20 2 0 0 0 + 19 25 1 0 0 0 + 20 28 1 0 0 0 + 21 22 2 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 23 24 2 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 2 0 0 0 + 25 43 1 0 0 0 + 26 27 1 0 0 0 + 26 44 1 0 0 0 + 27 28 2 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 +M END +> <Name> +18-4 + +> <Family> +I.2 + +> <PC_uM> +0.037000 + +> <TG_uM> +0.034000 + +> <RL_uM> +0.053000 + +> <set> +2 + +$$$$ +8-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.7660 -0.5990 -0.2245 N 0 0 0 0 0 0 + -4.6795 -1.9224 -0.1102 C 0 0 0 0 0 0 + -3.5566 -2.5886 0.1450 N 0 0 0 0 0 0 + -2.4398 -1.8918 0.2935 C 0 0 0 0 0 0 + -2.4123 -0.5030 0.2038 C 0 0 0 0 0 0 + -3.6421 0.1063 -0.0498 C 0 0 0 0 0 0 + -1.3266 -2.5920 0.5341 N 0 0 0 0 0 0 + -0.1474 -1.9333 0.6806 C 0 0 0 0 0 0 + -0.0106 -0.5585 0.6067 C 0 0 0 0 0 0 + -1.1756 0.1662 0.3639 C 0 0 0 0 0 0 + 1.3288 0.1114 0.7523 C 0 0 0 0 0 0 + 1.9856 0.6070 -0.8838 S 0 0 0 0 0 0 + 3.6616 1.0864 -0.4935 C 0 0 0 0 0 0 + 4.6375 0.8779 -1.4768 C 0 0 0 0 0 0 + 5.9670 1.2451 -1.2545 C 0 0 0 0 0 0 + 6.3329 1.8324 -0.0467 C 0 0 0 0 0 0 + 5.3687 2.0577 0.9331 C 0 0 0 0 0 0 + 4.0376 1.6912 0.7094 C 0 0 0 0 0 0 + -3.7709 1.4744 -0.2069 N 0 0 0 0 0 0 + -5.8234 -2.6438 -0.2627 N 0 0 0 0 0 0 + 0.7135 -2.5746 0.8640 H 0 0 0 0 0 0 + -1.1257 1.2503 0.2839 H 0 0 0 0 0 0 + 2.0381 -0.5661 1.2402 H 0 0 0 0 0 0 + 1.2182 0.9930 1.3923 H 0 0 0 0 0 0 + 4.3749 0.4234 -2.4312 H 0 0 0 0 0 0 + 6.7144 1.0738 -2.0265 H 0 0 0 0 0 0 + 7.3678 2.1201 0.1285 H 0 0 0 0 0 0 + 5.6506 2.5272 1.8739 H 0 0 0 0 0 0 + 3.3108 1.9043 1.4898 H 0 0 0 0 0 0 + -3.2281 2.0856 0.3946 H 0 0 0 0 0 0 + -4.7143 1.8003 -0.3963 H 0 0 0 0 0 0 + -5.8010 -3.6482 -0.1665 H 0 0 0 0 0 0 + -6.6962 -2.1665 -0.4350 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +8-3 + +> <Family> +J.1 + +> <PC_uM> +1.300000 + +> <TG_uM> +0.470000 + +> <RL_uM> +1.900000 + +> <set> +1 + +$$$$ +8-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -5.0670 -0.7268 1.8387 N 0 0 0 0 0 0 + -5.0889 -1.8578 1.1375 C 0 0 0 0 0 0 + -4.0538 -2.3509 0.4637 N 0 0 0 0 0 0 + -2.9190 -1.6683 0.4792 C 0 0 0 0 0 0 + -2.7790 -0.4734 1.1803 C 0 0 0 0 0 0 + -3.9125 -0.0507 1.8759 C 0 0 0 0 0 0 + -1.9041 -2.1844 -0.2203 N 0 0 0 0 0 0 + -0.7173 -1.5251 -0.2499 C 0 0 0 0 0 0 + -0.4779 -0.3262 0.3983 C 0 0 0 0 0 0 + -1.5361 0.2032 1.1327 C 0 0 0 0 0 0 + 0.8623 0.3492 0.3319 C 0 0 0 0 0 0 + 1.9695 -0.2535 1.6546 S 0 0 0 0 0 0 + 3.3940 0.7847 1.2984 C 0 0 0 0 0 0 + 3.5035 1.9666 2.0460 C 0 0 0 0 0 0 + 4.5675 2.8373 1.8380 C 0 0 0 0 0 0 + 5.5346 2.5334 0.8840 C 0 0 0 0 0 0 + 5.4572 1.3548 0.1273 C 0 0 0 0 0 0 + 4.3801 0.4519 0.3265 C 0 0 0 0 0 0 + -3.9418 1.1316 2.5935 N 0 0 0 0 0 0 + -6.2547 -2.5598 1.1089 N 0 0 0 0 0 0 + 6.4490 1.0704 -0.8257 C 0 0 0 0 0 0 + 6.4006 -0.0953 -1.5879 C 0 0 0 0 0 0 + 5.3591 -0.9943 -1.4054 C 0 0 0 0 0 0 + 4.3640 -0.7258 -0.4620 C 0 0 0 0 0 0 + 0.0618 -2.0115 -0.8354 H 0 0 0 0 0 0 + -1.4043 1.1427 1.6664 H 0 0 0 0 0 0 + 0.7357 1.4338 0.4269 H 0 0 0 0 0 0 + 1.3214 0.1660 -0.6461 H 0 0 0 0 0 0 + 2.7567 2.2224 2.7962 H 0 0 0 0 0 0 + 4.6441 3.7542 2.4193 H 0 0 0 0 0 0 + 6.3597 3.2304 0.7374 H 0 0 0 0 0 0 + -3.1213 1.3926 3.1310 H 0 0 0 0 0 0 + -4.8259 1.3368 3.0504 H 0 0 0 0 0 0 + -6.3087 -3.4233 0.5894 H 0 0 0 0 0 0 + -7.0600 -2.2123 1.6086 H 0 0 0 0 0 0 + 7.2773 1.7615 -0.9834 H 0 0 0 0 0 0 + 7.1781 -0.2993 -2.3216 H 0 0 0 0 0 0 + 5.3166 -1.9082 -1.9955 H 0 0 0 0 0 0 + 3.5681 -1.4603 -0.3497 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +8-4 + +> <Family> +J.1 + +> <PC_uM> +0.950000 + +> <TG_uM> +0.390000 + +> <RL_uM> +3.400000 + +> <set> +0 + +$$$$ +8-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -6.0186 -1.3944 0.5177 N 0 0 0 0 0 0 + -5.9384 -2.6840 0.1973 C 0 0 0 0 0 0 + -4.8028 -3.3403 -0.0213 N 0 0 0 0 0 0 + -3.6666 -2.6664 0.0737 C 0 0 0 0 0 0 + -3.6286 -1.3140 0.4039 C 0 0 0 0 0 0 + -4.8690 -0.7202 0.6404 C 0 0 0 0 0 0 + -2.5465 -3.3522 -0.1704 N 0 0 0 0 0 0 + -1.3506 -2.7128 -0.1021 C 0 0 0 0 0 0 + -1.2020 -1.3741 0.2144 C 0 0 0 0 0 0 + -2.3727 -0.6636 0.4675 C 0 0 0 0 0 0 + 0.1506 -0.7209 0.2495 C 0 0 0 0 0 0 + 0.5579 0.0266 -1.3699 S 0 0 0 0 0 0 + 2.1197 0.7837 -0.9600 C 0 0 0 0 0 0 + 2.2528 2.1701 -1.0500 C 0 0 0 0 0 0 + 3.4701 2.7843 -0.7419 C 0 0 0 0 0 0 + 4.5782 2.0201 -0.3471 C 0 0 0 0 0 0 + 4.4536 0.6139 -0.2681 C 0 0 0 0 0 0 + 3.2229 0.0114 -0.5808 C 0 0 0 0 0 0 + -4.9993 0.6217 0.9506 N 0 0 0 0 0 0 + -7.1025 -3.3803 0.0859 N 0 0 0 0 0 0 + 5.8078 2.6206 -0.0317 C 0 0 0 0 0 0 + 6.9013 1.8442 0.3554 C 0 0 0 0 0 0 + 6.7798 0.4597 0.4311 C 0 0 0 0 0 0 + 5.5643 -0.1523 0.1212 C 0 0 0 0 0 0 + -0.4853 -3.3368 -0.3215 H 0 0 0 0 0 0 + -2.3172 0.3969 0.7059 H 0 0 0 0 0 0 + 0.9119 -1.4610 0.5204 H 0 0 0 0 0 0 + 0.1663 0.0553 1.0233 H 0 0 0 0 0 0 + 1.4123 2.7911 -1.3555 H 0 0 0 0 0 0 + 3.5442 3.8689 -0.8144 H 0 0 0 0 0 0 + 3.1325 -1.0731 -0.5328 H 0 0 0 0 0 0 + -4.3168 1.0437 1.5723 H 0 0 0 0 0 0 + -5.9530 0.9409 1.0952 H 0 0 0 0 0 0 + -7.0813 -4.3610 -0.1523 H 0 0 0 0 0 0 + -7.9821 -2.9108 0.2431 H 0 0 0 0 0 0 + 5.9242 3.7028 -0.0855 H 0 0 0 0 0 0 + 7.8491 2.3220 0.5972 H 0 0 0 0 0 0 + 7.6322 -0.1471 0.7320 H 0 0 0 0 0 0 + 5.4909 -1.2375 0.1876 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +8-5 + +> <Family> +J.1 + +> <PC_uM> +0.170000 + +> <TG_uM> +0.090000 + +> <RL_uM> +0.220000 + +> <set> +0 + +$$$$ +8-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.8353 -1.7358 0.3510 N 0 0 0 0 0 0 + -4.6908 -3.0514 0.2093 C 0 0 0 0 0 0 + -3.5217 -3.6820 0.1459 N 0 0 0 0 0 0 + -2.4175 -2.9541 0.2187 C 0 0 0 0 0 0 + -2.4470 -1.5699 0.3691 C 0 0 0 0 0 0 + -3.7195 -1.0032 0.4501 C 0 0 0 0 0 0 + -1.2606 -3.6174 0.1349 N 0 0 0 0 0 0 + -0.0943 -2.9241 0.1911 C 0 0 0 0 0 0 + -0.0128 -1.5505 0.3385 C 0 0 0 0 0 0 + -1.2211 -0.8636 0.4227 C 0 0 0 0 0 0 + 1.3111 -0.8416 0.3731 C 0 0 0 0 0 0 + 1.8367 -0.3516 -1.3067 S 0 0 0 0 0 0 + 3.4047 0.4099 -0.8867 C 0 0 0 0 0 0 + 3.4242 1.8044 -0.7338 C 0 0 0 0 0 0 + 4.6134 2.4603 -0.4139 C 0 0 0 0 0 0 + 5.7944 1.7423 -0.2469 C 0 0 0 0 0 0 + 5.7884 0.3555 -0.4044 C 0 0 0 0 0 0 + 4.6012 -0.3115 -0.7258 C 0 0 0 0 0 0 + -3.9157 0.3611 0.5685 N 0 0 0 0 0 0 + -5.8212 -3.8044 0.1226 N 0 0 0 0 0 0 + 4.6811 -2.0301 -0.9161 Cl 0 0 0 0 0 0 + 4.6212 4.1715 -0.2244 Cl 0 0 0 0 0 0 + 0.8046 -3.5335 0.1077 H 0 0 0 0 0 0 + -1.2182 0.2201 0.5229 H 0 0 0 0 0 0 + 2.0678 -1.4919 0.8260 H 0 0 0 0 0 0 + 1.2378 0.0507 1.0054 H 0 0 0 0 0 0 + 2.5123 2.3838 -0.8624 H 0 0 0 0 0 0 + 6.7230 2.2507 0.0022 H 0 0 0 0 0 0 + 6.7164 -0.1980 -0.2769 H 0 0 0 0 0 0 + -3.2894 0.8914 1.1655 H 0 0 0 0 0 0 + -4.8873 0.6550 0.6120 H 0 0 0 0 0 0 + -5.7517 -4.8054 0.0140 H 0 0 0 0 0 0 + -6.7246 -3.3560 0.1670 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 21 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +8-6 + +> <Family> +J.1 + +> <PC_uM> +5.900000 + +> <TG_uM> +2.000000 + +> <RL_uM> +2.500000 + +> <set> +2 + +$$$$ +8-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.8776 -1.7062 0.4739 N 0 0 0 0 0 0 + -4.7913 -2.9975 0.1626 C 0 0 0 0 0 0 + -3.6518 -3.6544 -0.0330 N 0 0 0 0 0 0 + -2.5178 -2.9791 0.0773 C 0 0 0 0 0 0 + -2.4863 -1.6246 0.3993 C 0 0 0 0 0 0 + -3.7307 -1.0300 0.6111 C 0 0 0 0 0 0 + -1.3927 -3.6654 -0.1430 N 0 0 0 0 0 0 + -0.1988 -3.0244 -0.0569 C 0 0 0 0 0 0 + -0.0569 -1.6836 0.2550 C 0 0 0 0 0 0 + -1.2324 -0.9721 0.4810 C 0 0 0 0 0 0 + 1.2943 -1.0293 0.3149 C 0 0 0 0 0 0 + 1.7467 -0.3128 -1.3064 S 0 0 0 0 0 0 + 3.2677 0.5097 -0.8636 C 0 0 0 0 0 0 + 3.3826 1.8867 -1.0786 C 0 0 0 0 0 0 + 4.5691 2.5465 -0.7558 C 0 0 0 0 0 0 + 5.6503 1.8474 -0.2269 C 0 0 0 0 0 0 + 5.5371 0.4746 -0.0268 C 0 0 0 0 0 0 + 4.3563 -0.1982 -0.3448 C 0 0 0 0 0 0 + -3.8677 0.3139 0.9091 N 0 0 0 0 0 0 + -5.9534 -3.6942 0.0340 N 0 0 0 0 0 0 + 4.6978 4.2444 -1.0167 Cl 0 0 0 0 0 0 + 6.8713 -0.4054 0.6161 Cl 0 0 0 0 0 0 + 0.6710 -3.6486 -0.2570 H 0 0 0 0 0 0 + -1.1824 0.0901 0.7136 H 0 0 0 0 0 0 + 2.0474 -1.7641 0.6202 H 0 0 0 0 0 0 + 1.2886 -0.2388 1.0743 H 0 0 0 0 0 0 + 2.5494 2.4495 -1.4938 H 0 0 0 0 0 0 + 6.5721 2.3655 0.0218 H 0 0 0 0 0 0 + 4.2965 -1.2736 -0.1958 H 0 0 0 0 0 0 + -3.1963 0.7419 1.5385 H 0 0 0 0 0 0 + -4.8243 0.6322 1.0352 H 0 0 0 0 0 0 + -5.9283 -4.6748 -0.2032 H 0 0 0 0 0 0 + -6.8358 -3.2229 0.1698 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +8-7 + +> <Family> +J.1 + +> <PC_uM> +11.000000 + +> <TG_uM> +6.200000 + +> <RL_uM> +38.000000 + +> <set> +1 + +$$$$ +8-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -5.5356 -1.4890 -0.8884 N 0 0 0 0 0 0 + -5.5157 -2.7465 -0.4524 C 0 0 0 0 0 0 + -4.4546 -3.3473 0.0780 N 0 0 0 0 0 0 + -3.3296 -2.6547 0.1711 C 0 0 0 0 0 0 + -3.2328 -1.3319 -0.2537 C 0 0 0 0 0 0 + -4.4060 -0.7809 -0.7699 C 0 0 0 0 0 0 + -2.2786 -3.2938 0.6925 N 0 0 0 0 0 0 + -1.0935 -2.6396 0.8012 C 0 0 0 0 0 0 + -0.8901 -1.3282 0.4076 C 0 0 0 0 0 0 + -1.9882 -0.6675 -0.1365 C 0 0 0 0 0 0 + 0.4550 -0.6684 0.5356 C 0 0 0 0 0 0 + 1.4867 -1.0054 -0.9378 S 0 0 0 0 0 0 + 2.9102 0.0495 -0.6882 C 0 0 0 0 0 0 + 3.6978 0.3281 -1.8157 C 0 0 0 0 0 0 + 4.8467 1.1177 -1.7138 C 0 0 0 0 0 0 + 5.2257 1.6311 -0.4766 C 0 0 0 0 0 0 + 4.4274 1.4006 0.6471 C 0 0 0 0 0 0 + 3.2942 0.5848 0.5462 C 0 0 0 0 0 0 + -4.4643 0.5124 -1.2576 N 0 0 0 0 0 0 + -6.6644 -3.4689 -0.5579 N 0 0 0 0 0 0 + 4.7185 1.8834 1.8971 O 0 0 0 0 0 0 + 4.7264 3.3148 1.9311 C 0 0 0 0 0 0 + 6.3697 2.3808 -0.4220 O 0 0 0 0 0 0 + 7.4587 1.5804 0.0534 C 0 0 0 0 0 0 + -0.2828 -3.2287 1.2276 H 0 0 0 0 0 0 + -1.8836 0.3609 -0.4772 H 0 0 0 0 0 0 + 0.9581 -1.0452 1.4328 H 0 0 0 0 0 0 + 0.3237 0.4128 0.6568 H 0 0 0 0 0 0 + 3.4296 -0.0741 -2.7924 H 0 0 0 0 0 0 + 5.4481 1.3132 -2.5990 H 0 0 0 0 0 0 + 2.7272 0.3875 1.4507 H 0 0 0 0 0 0 + -3.9586 1.2399 -0.7624 H 0 0 0 0 0 0 + -5.3725 0.7990 -1.6116 H 0 0 0 0 0 0 + -6.6864 -4.4270 -0.2414 H 0 0 0 0 0 0 + -7.4878 -3.0426 -0.9574 H 0 0 0 0 0 0 + 4.5035 3.6225 2.9573 H 0 0 0 0 0 0 + 3.9637 3.7508 1.2754 H 0 0 0 0 0 0 + 5.7188 3.6969 1.6758 H 0 0 0 0 0 0 + 8.3705 2.1803 -0.0227 H 0 0 0 0 0 0 + 7.5906 0.6822 -0.5603 H 0 0 0 0 0 0 + 7.3180 1.3083 1.1045 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +8-8 + +> <Family> +J.1 + +> <PC_uM> +2.200000 + +> <TG_uM> +1.100000 + +> <RL_uM> +4.000000 + +> <set> +1 + +$$$$ +23-4a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.5564 -2.3269 1.4232 N 0 0 0 0 0 0 + -5.5765 -3.3009 0.5260 C 0 0 0 0 0 0 + -4.4973 -3.7850 -0.0683 N 0 0 0 0 0 0 + -3.3219 -3.2691 0.2475 C 0 0 0 0 0 0 + -3.1454 -2.2368 1.1769 C 0 0 0 0 0 0 + -4.3639 -1.8020 1.7458 C 0 0 0 0 0 0 + -2.3038 -3.8224 -0.4030 N 0 0 0 0 0 0 + -1.0487 -3.3822 -0.1656 C 0 0 0 0 0 0 + -0.7246 -2.3769 0.7299 C 0 0 0 0 0 0 + -1.7934 -1.7726 1.4210 C 0 0 0 0 0 0 + 0.7297 -1.9936 0.8799 C 0 0 0 0 0 0 + 0.9905 -0.7429 0.1881 N 0 0 0 0 0 0 + 2.2156 -0.1060 0.1465 C 0 0 0 0 0 0 + 2.3151 1.1127 -0.5381 C 0 0 0 0 0 0 + 3.5249 1.8044 -0.5987 C 0 0 0 0 0 0 + 4.6734 1.2650 -0.0174 C 0 0 0 0 0 0 + 4.6003 0.0608 0.6946 C 0 0 0 0 0 0 + 3.3711 -0.6125 0.7661 C 0 0 0 0 0 0 + -4.4486 -0.7930 2.6943 N 0 0 0 0 0 0 + -6.7820 -3.8384 0.1958 N 0 0 0 0 0 0 + 5.7687 -0.3672 1.2724 O 0 0 0 0 0 0 + 5.7271 -1.5913 2.0026 C 0 0 0 0 0 0 + 5.8605 1.9549 -0.0859 O 0 0 0 0 0 0 + 6.5819 1.5623 -1.2589 C 0 0 0 0 0 0 + -1.5226 -0.6560 2.4002 C 0 0 0 0 0 0 + 3.5760 2.9828 -1.2982 O 0 0 0 0 0 0 + 3.3128 4.0814 -0.4177 C 0 0 0 0 0 0 + -0.2768 -3.8859 -0.7465 H 0 0 0 0 0 0 + 1.3661 -2.7849 0.4638 H 0 0 0 0 0 0 + 0.9815 -1.9242 1.9448 H 0 0 0 0 0 0 + 0.2078 -0.3181 -0.3060 H 0 0 0 0 0 0 + 1.4399 1.5356 -1.0277 H 0 0 0 0 0 0 + 3.3015 -1.5506 1.3075 H 0 0 0 0 0 0 + -3.9995 -1.0021 3.5826 H 0 0 0 0 0 0 + -4.1707 0.1281 2.3649 H 0 0 0 0 0 0 + -6.8321 -4.5841 -0.4825 H 0 0 0 0 0 0 + -7.6212 -3.4897 0.6354 H 0 0 0 0 0 0 + 6.7321 -1.7805 2.3917 H 0 0 0 0 0 0 + 5.4589 -2.4292 1.3509 H 0 0 0 0 0 0 + 5.0471 -1.5166 2.8576 H 0 0 0 0 0 0 + 7.5291 2.1097 -1.2661 H 0 0 0 0 0 0 + 6.0312 1.8248 -2.1686 H 0 0 0 0 0 0 + 6.8091 0.4907 -1.2467 H 0 0 0 0 0 0 + -0.4665 -0.3907 2.4795 H 0 0 0 0 0 0 + -1.8375 -0.9490 3.4058 H 0 0 0 0 0 0 + -2.0368 0.2567 2.0855 H 0 0 0 0 0 0 + 3.3587 5.0008 -1.0088 H 0 0 0 0 0 0 + 4.0690 4.1465 0.3720 H 0 0 0 0 0 0 + 2.3103 4.0065 0.0178 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +23-4a + +> <Family> +J.1 + +> <PC_uM> +0.086000 + +> <TG_uM> +0.007400 + +> <RL_uM> +0.002100 + +> <set> +1 + +$$$$ +23-5a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 52 54 0 0 0 0 0 0 0 0999 V2000 + -5.0001 -1.9226 2.3214 N 0 0 0 0 0 0 + -5.2766 -3.1021 1.7868 C 0 0 0 0 0 0 + -4.3888 -3.8615 1.1649 N 0 0 0 0 0 0 + -3.1444 -3.4253 1.0732 C 0 0 0 0 0 0 + -2.7013 -2.2073 1.6024 C 0 0 0 0 0 0 + -3.7377 -1.4766 2.2265 C 0 0 0 0 0 0 + -2.3352 -4.2543 0.4226 N 0 0 0 0 0 0 + -1.0411 -3.9122 0.2431 C 0 0 0 0 0 0 + -0.4654 -2.7407 0.7074 C 0 0 0 0 0 0 + -1.3005 -1.8702 1.4371 C 0 0 0 0 0 0 + 0.9997 -2.4917 0.4018 C 0 0 0 0 0 0 + 1.2062 -1.3413 -0.4948 N 0 0 0 0 0 0 + 2.2440 -0.4353 -0.2990 C 0 0 0 0 0 0 + 2.1525 0.8836 -0.7741 C 0 0 0 0 0 0 + 3.1812 1.8051 -0.5669 C 0 0 0 0 0 0 + 4.3577 1.4168 0.0726 C 0 0 0 0 0 0 + 4.4798 0.1191 0.5804 C 0 0 0 0 0 0 + 3.4274 -0.7898 0.3825 C 0 0 0 0 0 0 + -3.5532 -0.2299 2.8060 N 0 0 0 0 0 0 + -6.5541 -3.5606 1.8807 N 0 0 0 0 0 0 + 5.6544 -0.1643 1.2299 O 0 0 0 0 0 0 + 5.7616 -1.4390 1.8603 C 0 0 0 0 0 0 + 5.3664 2.3295 0.2676 O 0 0 0 0 0 0 + 6.2380 2.3393 -0.8685 C 0 0 0 0 0 0 + -0.7349 -0.5984 2.0203 C 0 0 0 0 0 0 + 3.0334 3.0767 -1.0594 O 0 0 0 0 0 0 + 2.4571 3.9214 -0.0562 C 0 0 0 0 0 0 + 0.3824 -1.2321 -1.7014 C 0 0 0 0 0 0 + -0.4573 -4.6408 -0.3186 H 0 0 0 0 0 0 + 1.4554 -3.3760 -0.0614 H 0 0 0 0 0 0 + 1.5041 -2.3652 1.3677 H 0 0 0 0 0 0 + 1.2586 1.2238 -1.2924 H 0 0 0 0 0 0 + 3.5376 -1.8122 0.7317 H 0 0 0 0 0 0 + -2.9861 -0.2297 3.6500 H 0 0 0 0 0 0 + -3.2417 0.4977 2.1674 H 0 0 0 0 0 0 + -6.7980 -4.4558 1.4836 H 0 0 0 0 0 0 + -7.2514 -3.0022 2.3508 H 0 0 0 0 0 0 + 6.7244 -1.4730 2.3791 H 0 0 0 0 0 0 + 5.7543 -2.2441 1.1188 H 0 0 0 0 0 0 + 4.9740 -1.5777 2.6081 H 0 0 0 0 0 0 + 7.0575 3.0314 -0.6537 H 0 0 0 0 0 0 + 5.7176 2.6974 -1.7633 H 0 0 0 0 0 0 + 6.6686 1.3483 -1.0488 H 0 0 0 0 0 0 + -0.9770 -0.5240 3.0837 H 0 0 0 0 0 0 + -1.1164 0.2707 1.4768 H 0 0 0 0 0 0 + 0.3550 -0.5541 1.9819 H 0 0 0 0 0 0 + 2.3631 4.9255 -0.4801 H 0 0 0 0 0 0 + 3.1001 3.9849 0.8284 H 0 0 0 0 0 0 + 1.4562 3.5745 0.2227 H 0 0 0 0 0 0 + -0.4159 -0.4972 -1.5539 H 0 0 0 0 0 0 + -0.0803 -2.1899 -1.9609 H 0 0 0 0 0 0 + 0.9831 -0.9390 -2.5704 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 +M END +> <Name> +23-5a + +> <Family> +J.1 + +> <PC_uM> +0.013200 + +> <TG_uM> +0.000850 + +> <RL_uM> +0.007600 + +> <set> +0 + +$$$$ +23-6a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -5.0366 0.5695 -0.8086 N 0 0 0 0 0 0 + -4.5312 0.6726 -2.0270 C 0 0 0 0 0 0 + -3.2752 0.3906 -2.3351 N 0 0 0 0 0 0 + -2.4660 -0.0053 -1.3674 C 0 0 0 0 0 0 + -2.8510 -0.1392 -0.0299 C 0 0 0 0 0 0 + -4.2158 0.1672 0.1746 C 0 0 0 0 0 0 + -1.2326 -0.2731 -1.7781 N 0 0 0 0 0 0 + -0.3064 -0.6867 -0.8838 C 0 0 0 0 0 0 + -0.5303 -0.8492 0.4734 C 0 0 0 0 0 0 + -1.8391 -0.5617 0.9229 C 0 0 0 0 0 0 + 0.5681 -1.3221 1.4147 C 0 0 0 0 0 0 + 1.8444 -1.7020 0.7855 N 0 0 0 0 0 0 + 2.8151 -0.6938 0.4243 C 0 0 0 0 0 0 + 3.8952 -0.9854 -0.4288 C 0 0 0 0 0 0 + 4.8089 0.0023 -0.8226 C 0 0 0 0 0 0 + 4.6898 1.3054 -0.3446 C 0 0 0 0 0 0 + 3.6522 1.6070 0.5349 C 0 0 0 0 0 0 + 2.7021 0.6334 0.8790 C 0 0 0 0 0 0 + -4.8421 0.0898 1.4096 N 0 0 0 0 0 0 + -5.3539 1.1005 -3.0219 N 0 0 0 0 0 0 + 3.4799 2.8672 1.0484 O 0 0 0 0 0 0 + 4.3970 3.0948 2.1248 C 0 0 0 0 0 0 + 5.6184 2.2404 -0.7220 O 0 0 0 0 0 0 + 5.0557 3.1572 -1.6669 C 0 0 0 0 0 0 + -2.1844 -0.7088 2.3874 C 0 0 0 0 0 0 + 5.8596 -0.3107 -1.6491 O 0 0 0 0 0 0 + 5.4021 -0.6051 -2.9743 C 0 0 0 0 0 0 + 2.0432 -3.0735 0.5911 C 0 0 0 0 0 0 + 3.0553 -3.6632 0.2198 O 0 0 0 0 0 0 + 0.6609 -0.8910 -1.3366 H 0 0 0 0 0 0 + 0.1805 -2.2095 1.9328 H 0 0 0 0 0 0 + 0.7508 -0.5834 2.2010 H 0 0 0 0 0 0 + 4.0420 -1.9805 -0.8350 H 0 0 0 0 0 0 + 1.8993 0.9537 1.5356 H 0 0 0 0 0 0 + -4.8756 -0.8417 1.8167 H 0 0 0 0 0 0 + -4.5237 0.7694 2.0961 H 0 0 0 0 0 0 + -4.9960 1.2177 -3.9573 H 0 0 0 0 0 0 + -6.3061 1.3543 -2.8036 H 0 0 0 0 0 0 + 4.1944 4.0914 2.5281 H 0 0 0 0 0 0 + 5.4365 3.0766 1.7818 H 0 0 0 0 0 0 + 4.2480 2.3635 2.9267 H 0 0 0 0 0 0 + 5.8816 3.7007 -2.1347 H 0 0 0 0 0 0 + 4.4126 3.8878 -1.1665 H 0 0 0 0 0 0 + 4.5011 2.6369 -2.4568 H 0 0 0 0 0 0 + -2.9133 -1.5131 2.5253 H 0 0 0 0 0 0 + -2.5724 0.2344 2.7820 H 0 0 0 0 0 0 + -1.3283 -0.9567 3.0185 H 0 0 0 0 0 0 + 4.9615 -1.6063 -3.0226 H 0 0 0 0 0 0 + 6.2709 -0.5855 -3.6395 H 0 0 0 0 0 0 + 4.6884 0.1470 -3.3303 H 0 0 0 0 0 0 + 1.1398 -3.6601 0.8296 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 28 29 2 0 0 0 + 28 51 1 0 0 0 +M END +> <Name> +23-6a + +> <Family> +J.1 + +> <PC_uM> +0.550000 + +> <TG_uM> +0.013000 + +> <RL_uM> +0.110000 + +> <set> +2 + +$$$$ +23-4b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.9067 -1.4756 0.6628 N 0 0 0 0 0 0 + -4.7874 -2.7004 0.1736 C 0 0 0 0 0 0 + -3.6302 -3.2763 -0.1117 N 0 0 0 0 0 0 + -2.5190 -2.5922 0.1010 C 0 0 0 0 0 0 + -2.4890 -1.2891 0.6122 C 0 0 0 0 0 0 + -3.7797 -0.7795 0.8802 C 0 0 0 0 0 0 + -1.4134 -3.2571 -0.2176 N 0 0 0 0 0 0 + -0.2113 -2.6653 -0.0440 C 0 0 0 0 0 0 + -0.0296 -1.3878 0.4584 C 0 0 0 0 0 0 + -1.1923 -0.6645 0.7911 C 0 0 0 0 0 0 + 1.3821 -0.8642 0.5889 C 0 0 0 0 0 0 + 1.6687 0.0711 -0.4852 N 0 0 0 0 0 0 + 2.8595 0.7515 -0.6346 C 0 0 0 0 0 0 + 3.0015 1.6334 -1.7145 C 0 0 0 0 0 0 + 4.1823 2.3554 -1.9195 C 0 0 0 0 0 0 + 5.2518 2.2074 -1.0390 C 0 0 0 0 0 0 + 5.1317 1.3348 0.0449 C 0 0 0 0 0 0 + 3.9432 0.6159 0.2409 C 0 0 0 0 0 0 + -4.0104 0.4880 1.3949 N 0 0 0 0 0 0 + -5.9259 -3.4114 -0.0492 N 0 0 0 0 0 0 + 6.4144 1.0969 1.1825 Cl 0 0 0 0 0 0 + 6.6855 3.1238 -1.3411 Cl 0 0 0 0 0 0 + -1.0776 0.7427 1.3256 C 0 0 0 0 0 0 + 0.6400 -3.2789 -0.3371 H 0 0 0 0 0 0 + 2.0930 -1.6994 0.5499 H 0 0 0 0 0 0 + 1.5094 -0.3987 1.5735 H 0 0 0 0 0 0 + 0.9364 0.2182 -1.1776 H 0 0 0 0 0 0 + 2.1814 1.7702 -2.4189 H 0 0 0 0 0 0 + 4.2525 3.0295 -2.7702 H 0 0 0 0 0 0 + 3.8800 -0.0556 1.0935 H 0 0 0 0 0 0 + -3.6505 0.6403 2.3339 H 0 0 0 0 0 0 + -3.7395 1.2539 0.7830 H 0 0 0 0 0 0 + -5.8698 -4.3479 -0.4215 H 0 0 0 0 0 0 + -6.8225 -2.9968 0.1592 H 0 0 0 0 0 0 + -0.0488 1.1023 1.3930 H 0 0 0 0 0 0 + -1.4854 0.7975 2.3390 H 0 0 0 0 0 0 + -1.5951 1.4427 0.6633 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +23-4b + +> <Family> +J.1 + +> <PC_uM> +0.320000 + +> <TG_uM> +0.028000 + +> <RL_uM> +0.053000 + +> <set> +0 + +$$$$ +23-5b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.7186 -1.2040 1.5984 N 0 0 0 0 0 0 + -4.8033 -2.4764 1.2416 C 0 0 0 0 0 0 + -3.7714 -3.2077 0.8511 N 0 0 0 0 0 0 + -2.5774 -2.6411 0.8170 C 0 0 0 0 0 0 + -2.3325 -1.3103 1.1757 C 0 0 0 0 0 0 + -3.5075 -0.6261 1.5617 C 0 0 0 0 0 0 + -1.6119 -3.4557 0.4052 N 0 0 0 0 0 0 + -0.3478 -2.9897 0.3091 C 0 0 0 0 0 0 + 0.0409 -1.6976 0.6239 C 0 0 0 0 0 0 + -0.9650 -0.8319 1.0990 C 0 0 0 0 0 0 + 1.5006 -1.3241 0.4441 C 0 0 0 0 0 0 + 1.7081 -0.3289 -0.6227 N 0 0 0 0 0 0 + 2.6215 0.7105 -0.4885 C 0 0 0 0 0 0 + 2.5060 1.8853 -1.2518 C 0 0 0 0 0 0 + 3.4125 2.9464 -1.1271 C 0 0 0 0 0 0 + 4.4715 2.8593 -0.2286 C 0 0 0 0 0 0 + 4.6175 1.7057 0.5414 C 0 0 0 0 0 0 + 3.7014 0.6498 0.4083 C 0 0 0 0 0 0 + -3.5255 0.7063 1.9473 N 0 0 0 0 0 0 + -6.0279 -3.0685 1.2767 N 0 0 0 0 0 0 + 5.9118 1.5122 1.6745 Cl 0 0 0 0 0 0 + 5.5579 4.1980 -0.1179 Cl 0 0 0 0 0 0 + -0.6139 0.5775 1.5086 C 0 0 0 0 0 0 + 1.0618 -0.5458 -1.9198 C 0 0 0 0 0 0 + 0.3744 -3.7211 -0.0525 H 0 0 0 0 0 0 + 2.1028 -2.2111 0.2099 H 0 0 0 0 0 0 + 1.8534 -0.9721 1.4210 H 0 0 0 0 0 0 + 1.6839 2.0118 -1.9549 H 0 0 0 0 0 0 + 3.2745 3.8365 -1.7373 H 0 0 0 0 0 0 + 3.8688 -0.2428 1.0066 H 0 0 0 0 0 0 + -3.0613 0.9021 2.8306 H 0 0 0 0 0 0 + -3.2224 1.3636 1.2329 H 0 0 0 0 0 0 + -6.1265 -4.0369 1.0096 H 0 0 0 0 0 0 + -6.8330 -2.5342 1.5689 H 0 0 0 0 0 0 + -0.9711 0.7812 2.5217 H 0 0 0 0 0 0 + -1.0365 1.2952 0.7994 H 0 0 0 0 0 0 + 0.4611 0.7604 1.5505 H 0 0 0 0 0 0 + 0.1940 0.1130 -2.0297 H 0 0 0 0 0 0 + 0.7196 -1.5797 -2.0330 H 0 0 0 0 0 0 + 1.7570 -0.3649 -2.7480 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +23-5b + +> <Family> +J.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.027000 + +> <RL_uM> +0.042000 + +> <set> +1 + +$$$$ +23-6b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.1105 0.1146 -0.7525 N 0 0 0 0 0 0 + -4.8172 -1.0038 -1.3979 C 0 0 0 0 0 0 + -3.6185 -1.5650 -1.4011 N 0 0 0 0 0 0 + -2.6488 -0.9784 -0.7201 C 0 0 0 0 0 0 + -2.8080 0.2043 0.0081 C 0 0 0 0 0 0 + -4.1262 0.7114 -0.0619 C 0 0 0 0 0 0 + -1.4876 -1.6189 -0.7835 N 0 0 0 0 0 0 + -0.4124 -1.1202 -0.1315 C 0 0 0 0 0 0 + -0.4134 0.0417 0.6225 C 0 0 0 0 0 0 + -1.6466 0.7264 0.7070 C 0 0 0 0 0 0 + 0.8385 0.5324 1.3316 C 0 0 0 0 0 0 + 2.0696 -0.2418 1.0985 N 0 0 0 0 0 0 + 2.9175 0.0799 -0.0242 C 0 0 0 0 0 0 + 4.2175 -0.4333 -0.1463 C 0 0 0 0 0 0 + 5.0391 -0.1110 -1.2368 C 0 0 0 0 0 0 + 4.5793 0.7384 -2.2384 C 0 0 0 0 0 0 + 3.2932 1.2666 -2.1423 C 0 0 0 0 0 0 + 2.4772 0.9414 -1.0464 C 0 0 0 0 0 0 + -4.5345 1.8721 0.5783 N 0 0 0 0 0 0 + -5.8094 -1.6138 -2.1015 N 0 0 0 0 0 0 + 2.6424 2.3299 -3.3436 Cl 0 0 0 0 0 0 + 5.6390 1.0968 -3.5543 Cl 0 0 0 0 0 0 + -1.7504 1.9956 1.5213 C 0 0 0 0 0 0 + 2.3449 -1.2548 2.0228 C 0 0 0 0 0 0 + 3.2563 -2.0780 2.0231 O 0 0 0 0 0 0 + 0.4842 -1.7249 -0.2528 H 0 0 0 0 0 0 + 0.6273 0.5091 2.4087 H 0 0 0 0 0 0 + 1.0385 1.5812 1.0842 H 0 0 0 0 0 0 + 4.6565 -1.0785 0.6088 H 0 0 0 0 0 0 + 6.0428 -0.5290 -1.2848 H 0 0 0 0 0 0 + 1.4797 1.3710 -1.0321 H 0 0 0 0 0 0 + -4.5205 1.8298 1.5942 H 0 0 0 0 0 0 + -4.0857 2.7240 0.2514 H 0 0 0 0 0 0 + -5.6174 -2.4669 -2.6057 H 0 0 0 0 0 0 + -6.7328 -1.2059 -2.1198 H 0 0 0 0 0 0 + -2.4965 1.8779 2.3121 H 0 0 0 0 0 0 + -2.0025 2.8404 0.8740 H 0 0 0 0 0 0 + -0.8233 2.2671 2.0300 H 0 0 0 0 0 0 + 1.5908 -1.2914 2.8285 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 24 25 2 0 0 0 + 24 39 1 0 0 0 +M END +> <Name> +23-6b + +> <Family> +J.1 + +> <PC_uM> +0.510000 + +> <TG_uM> +0.083000 + +> <RL_uM> +0.140000 + +> <set> +2 + +$$$$ +23-4c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.9032 -1.7859 0.6733 N 0 0 0 0 0 0 + -4.7904 -2.9971 0.1498 C 0 0 0 0 0 0 + -3.6366 -3.5678 -0.1587 N 0 0 0 0 0 0 + -2.5223 -2.8927 0.0657 C 0 0 0 0 0 0 + -2.4854 -1.6044 0.6125 C 0 0 0 0 0 0 + -3.7730 -1.0989 0.9025 C 0 0 0 0 0 0 + -1.4205 -3.5513 -0.2786 N 0 0 0 0 0 0 + -0.2158 -2.9672 -0.0972 C 0 0 0 0 0 0 + -0.0275 -1.7046 0.4390 C 0 0 0 0 0 0 + -1.1859 -0.9884 0.8003 C 0 0 0 0 0 0 + 1.3860 -1.1872 0.5732 C 0 0 0 0 0 0 + 1.6636 -0.2177 -0.4733 N 0 0 0 0 0 0 + 2.8527 0.4683 -0.6110 C 0 0 0 0 0 0 + 2.9882 1.3830 -1.6623 C 0 0 0 0 0 0 + 4.1692 2.1135 -1.8524 C 0 0 0 0 0 0 + 5.2528 1.9446 -0.9846 C 0 0 0 0 0 0 + 5.1280 1.0342 0.0709 C 0 0 0 0 0 0 + 3.9406 0.3083 0.2514 C 0 0 0 0 0 0 + -3.9969 0.1547 1.4528 N 0 0 0 0 0 0 + -5.9322 -3.6987 -0.0855 N 0 0 0 0 0 0 + 6.4090 0.7493 1.2039 Cl 0 0 0 0 0 0 + 6.7203 2.8449 -1.2115 Cl 0 0 0 0 0 0 + -1.0638 0.4029 1.3736 C 0 0 0 0 0 0 + 4.2147 3.2138 -3.1906 Cl 0 0 0 0 0 0 + 0.6320 -3.5744 -0.4132 H 0 0 0 0 0 0 + 2.0958 -2.0211 0.5003 H 0 0 0 0 0 0 + 1.5228 -0.7538 1.5710 H 0 0 0 0 0 0 + 0.9270 -0.0568 -1.1583 H 0 0 0 0 0 0 + 2.1573 1.5324 -2.3504 H 0 0 0 0 0 0 + 3.8833 -0.3893 1.0837 H 0 0 0 0 0 0 + -3.6316 0.2804 2.3936 H 0 0 0 0 0 0 + -3.7270 0.9362 0.8605 H 0 0 0 0 0 0 + -5.8811 -4.6245 -0.4842 H 0 0 0 0 0 0 + -6.8264 -3.2877 0.1399 H 0 0 0 0 0 0 + -0.0335 0.7564 1.4481 H 0 0 0 0 0 0 + -1.4678 0.4307 2.3897 H 0 0 0 0 0 0 + -1.5811 1.1231 0.7332 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +23-4c + +> <Family> +J.1 + +> <PC_uM> +0.063000 + +> <TG_uM> +0.012000 + +> <RL_uM> +0.033000 + +> <set> +0 + +$$$$ +23-5c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.7174 -1.5225 1.6102 N 0 0 0 0 0 0 + -4.8044 -2.7888 1.2329 C 0 0 0 0 0 0 + -3.7746 -3.5141 0.8262 N 0 0 0 0 0 0 + -2.5804 -2.9479 0.7969 C 0 0 0 0 0 0 + -2.3331 -1.6233 1.1762 C 0 0 0 0 0 0 + -3.5061 -0.9448 1.5782 C 0 0 0 0 0 0 + -1.6169 -3.7565 0.3686 N 0 0 0 0 0 0 + -0.3528 -3.2899 0.2760 C 0 0 0 0 0 0 + 0.0380 -2.0034 0.6099 C 0 0 0 0 0 0 + -0.9657 -1.1446 1.1017 C 0 0 0 0 0 0 + 1.4974 -1.6287 0.4318 C 0 0 0 0 0 0 + 1.7027 -0.6165 -0.6202 N 0 0 0 0 0 0 + 2.6221 0.4166 -0.4752 C 0 0 0 0 0 0 + 2.5104 1.6030 -1.2183 C 0 0 0 0 0 0 + 3.4253 2.6590 -1.0816 C 0 0 0 0 0 0 + 4.4946 2.5594 -0.1883 C 0 0 0 0 0 0 + 4.6276 1.3861 0.5589 C 0 0 0 0 0 0 + 3.7044 0.3373 0.4133 C 0 0 0 0 0 0 + -3.5219 0.3813 1.9849 N 0 0 0 0 0 0 + -6.0293 -3.3805 1.2638 N 0 0 0 0 0 0 + 5.9212 1.1503 1.6891 Cl 0 0 0 0 0 0 + 5.6308 3.8602 -0.0119 Cl 0 0 0 0 0 0 + -0.6122 0.2581 1.5318 C 0 0 0 0 0 0 + 3.1609 4.0676 -2.0570 Cl 0 0 0 0 0 0 + 1.0548 -0.8171 -1.9198 C 0 0 0 0 0 0 + 0.3676 -4.0161 -0.0997 H 0 0 0 0 0 0 + 2.0980 -2.5125 0.1816 H 0 0 0 0 0 0 + 1.8536 -1.2919 1.4129 H 0 0 0 0 0 0 + 1.6810 1.7327 -1.9113 H 0 0 0 0 0 0 + 3.8700 -0.5658 0.9969 H 0 0 0 0 0 0 + -3.0519 0.5635 2.8681 H 0 0 0 0 0 0 + -3.2242 1.0499 1.2788 H 0 0 0 0 0 0 + -6.1303 -4.3441 0.9812 H 0 0 0 0 0 0 + -6.8323 -2.8505 1.5694 H 0 0 0 0 0 0 + -0.9629 0.4452 2.5503 H 0 0 0 0 0 0 + -1.0398 0.9868 0.8370 H 0 0 0 0 0 0 + 0.4630 0.4408 1.5692 H 0 0 0 0 0 0 + 0.1873 -0.1565 -2.0202 H 0 0 0 0 0 0 + 0.7121 -1.8492 -2.0457 H 0 0 0 0 0 0 + 1.7491 -0.6255 -2.7462 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 25 38 1 0 0 0 + 25 39 1 0 0 0 + 25 40 1 0 0 0 +M END +> <Name> +23-5c + +> <Family> +J.1 + +> <PC_uM> +0.104500 + +> <TG_uM> +0.038100 + +> <RL_uM> +0.036300 + +> <set> +0 + +$$$$ +23-6c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.1590 0.0325 -0.4501 N 0 0 0 0 0 0 + -4.8482 -1.0747 -1.1067 C 0 0 0 0 0 0 + -3.6317 -1.5940 -1.1506 N 0 0 0 0 0 0 + -2.6612 -0.9749 -0.5000 C 0 0 0 0 0 0 + -2.8372 0.2022 0.2338 C 0 0 0 0 0 0 + -4.1740 0.6621 0.2096 C 0 0 0 0 0 0 + -1.4816 -1.5759 -0.5995 N 0 0 0 0 0 0 + -0.4063 -1.0462 0.0269 C 0 0 0 0 0 0 + -0.4238 0.1117 0.7870 C 0 0 0 0 0 0 + -1.6726 0.7642 0.8956 C 0 0 0 0 0 0 + 2.0517 -0.1660 1.2977 N 0 0 0 0 0 0 + 2.9427 0.1077 0.1953 C 0 0 0 0 0 0 + 4.2404 -0.4190 0.1389 C 0 0 0 0 0 0 + 5.1048 -0.1471 -0.9352 C 0 0 0 0 0 0 + 4.6936 0.6676 -1.9927 C 0 0 0 0 0 0 + 3.4056 1.2063 -1.9507 C 0 0 0 0 0 0 + 2.5481 0.9308 -0.8722 C 0 0 0 0 0 0 + -4.6013 1.8066 0.8666 N 0 0 0 0 0 0 + -5.8422 -1.7190 -1.7763 N 0 0 0 0 0 0 + 2.7902 2.2294 -3.2083 Cl 0 0 0 0 0 0 + 5.7564 1.0039 -3.3231 Cl 0 0 0 0 0 0 + -1.7916 2.0367 1.7024 C 0 0 0 0 0 0 + 2.2747 -1.1622 2.2547 C 0 0 0 0 0 0 + 3.1684 -2.0025 2.3023 O 0 0 0 0 0 0 + 0.8285 0.6356 1.4713 C 0 0 0 0 0 0 + 6.6864 -0.8569 -0.8780 Cl 0 0 0 0 0 0 + 0.5044 -1.6236 -0.1193 H 0 0 0 0 0 0 + 4.6340 -1.0347 0.9411 H 0 0 0 0 0 0 + 1.5533 1.3664 -0.9109 H 0 0 0 0 0 0 + -4.5367 1.7684 1.8809 H 0 0 0 0 0 0 + -4.2055 2.6757 0.5171 H 0 0 0 0 0 0 + -5.6395 -2.5680 -2.2833 H 0 0 0 0 0 0 + -6.7804 -1.3470 -1.7569 H 0 0 0 0 0 0 + -2.4784 1.8893 2.5408 H 0 0 0 0 0 0 + -2.1297 2.8588 1.0649 H 0 0 0 0 0 0 + -0.8482 2.3681 2.1410 H 0 0 0 0 0 0 + 1.4926 -1.1648 3.0344 H 0 0 0 0 0 0 + 0.6154 0.6754 2.5479 H 0 0 0 0 0 0 + 1.0339 1.6675 1.1645 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 25 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 25 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 23 24 2 0 0 0 + 23 37 1 0 0 0 + 25 38 1 0 0 0 + 25 39 1 0 0 0 +M END +> <Name> +23-6c + +> <Family> +J.1 + +> <PC_uM> +0.520000 + +> <TG_uM> +0.094000 + +> <RL_uM> +0.250000 + +> <set> +0 + +$$$$ +24-2a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.7491 -2.4401 0.7558 N 0 0 0 0 0 0 + -4.7628 -3.3332 -0.2219 C 0 0 0 0 0 0 + -3.6787 -3.7702 -0.8431 N 0 0 0 0 0 0 + -2.5050 -3.2894 -0.4704 C 0 0 0 0 0 0 + -2.3350 -2.3419 0.5461 C 0 0 0 0 0 0 + -3.5583 -1.9510 1.1360 C 0 0 0 0 0 0 + -1.4820 -3.7902 -1.1551 N 0 0 0 0 0 0 + -0.2278 -3.3789 -0.8669 C 0 0 0 0 0 0 + 0.0908 -2.4563 0.1157 C 0 0 0 0 0 0 + -0.9835 -1.9080 0.8448 C 0 0 0 0 0 0 + 1.5476 -2.0968 0.3156 C 0 0 0 0 0 0 + 1.8204 -0.7947 -0.2651 N 0 0 0 0 0 0 + 3.0302 -0.1157 -0.2252 C 0 0 0 0 0 0 + 3.0492 1.1708 -0.8030 C 0 0 0 0 0 0 + 4.1962 1.9711 -0.8235 C 0 0 0 0 0 0 + 5.3648 1.4843 -0.2556 C 0 0 0 0 0 0 + 5.3813 0.2121 0.3255 C 0 0 0 0 0 0 + 4.2312 -0.5929 0.3477 C 0 0 0 0 0 0 + -3.6506 -1.0262 2.1660 N 0 0 0 0 0 0 + -5.9666 -3.8334 -0.6114 N 0 0 0 0 0 0 + -0.7200 -0.8817 1.9204 C 0 0 0 0 0 0 + 4.0387 3.1910 -1.4211 O 0 0 0 0 0 0 + 5.1816 4.0452 -1.4488 C 0 0 0 0 0 0 + 4.2104 -1.8470 0.9051 O 0 0 0 0 0 0 + 5.4207 -2.3563 1.4599 C 0 0 0 0 0 0 + 0.5483 -3.8346 -1.4811 H 0 0 0 0 0 0 + 2.1771 -2.8575 -0.1625 H 0 0 0 0 0 0 + 1.7739 -2.1208 1.3878 H 0 0 0 0 0 0 + 1.0417 -0.3425 -0.7406 H 0 0 0 0 0 0 + 2.1380 1.5671 -1.2513 H 0 0 0 0 0 0 + 6.2857 2.0611 -0.2430 H 0 0 0 0 0 0 + 6.3225 -0.1199 0.7569 H 0 0 0 0 0 0 + -3.2131 -1.3126 3.0383 H 0 0 0 0 0 0 + -3.3652 -0.0817 1.9199 H 0 0 0 0 0 0 + -6.0118 -4.5153 -1.3541 H 0 0 0 0 0 0 + -6.8096 -3.5187 -0.1539 H 0 0 0 0 0 0 + -1.0503 -1.2579 2.8929 H 0 0 0 0 0 0 + -1.2251 0.0579 1.6787 H 0 0 0 0 0 0 + 0.3364 -0.6311 2.0361 H 0 0 0 0 0 0 + 4.8909 4.9730 -1.9507 H 0 0 0 0 0 0 + 5.9955 3.5938 -2.0255 H 0 0 0 0 0 0 + 5.5057 4.3009 -0.4346 H 0 0 0 0 0 0 + 5.2136 -3.3619 1.8386 H 0 0 0 0 0 0 + 5.7539 -1.7453 2.3049 H 0 0 0 0 0 0 + 6.1995 -2.4429 0.6953 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +24-2a + +> <Family> +J.1 + +> <PC_uM> +0.046000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.128000 + +> <set> +0 + +$$$$ +24-2b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.8020 -1.3723 -0.2509 N 0 0 0 0 0 0 + -5.4611 -2.6496 -0.1760 C 0 0 0 0 0 0 + -4.2240 -3.0764 0.0216 N 0 0 0 0 0 0 + -3.2649 -2.1775 0.1639 C 0 0 0 0 0 0 + -3.4763 -0.7945 0.1312 C 0 0 0 0 0 0 + -4.8282 -0.4588 -0.1117 C 0 0 0 0 0 0 + -2.0611 -2.7069 0.3466 N 0 0 0 0 0 0 + -0.9910 -1.8899 0.4662 C 0 0 0 0 0 0 + -1.0418 -0.5046 0.4278 C 0 0 0 0 0 0 + -2.3254 0.0694 0.3295 C 0 0 0 0 0 0 + 0.2507 0.2744 0.5671 C 0 0 0 0 0 0 + 1.2985 -0.2905 -0.2757 N 0 0 0 0 0 0 + 2.6297 0.0799 -0.2128 C 0 0 0 0 0 0 + 3.5390 -0.5170 -1.0955 C 0 0 0 0 0 0 + 4.9073 -0.2195 -1.0628 C 0 0 0 0 0 0 + 5.3918 0.6881 -0.1210 C 0 0 0 0 0 0 + 4.5106 1.2839 0.7826 C 0 0 0 0 0 0 + 3.1445 0.9708 0.7333 C 0 0 0 0 0 0 + -5.2846 0.8462 -0.2238 N 0 0 0 0 0 0 + -6.4432 -3.5809 -0.3150 N 0 0 0 0 0 0 + -2.4934 1.5669 0.4197 C 0 0 0 0 0 0 + 5.6556 -0.8825 -1.9988 O 0 0 0 0 0 0 + 7.0587 -0.6238 -2.0082 C 0 0 0 0 0 0 + 4.8499 2.1825 1.7596 O 0 0 0 0 0 0 + 6.2280 2.5369 1.8639 C 0 0 0 0 0 0 + -0.0419 -2.4096 0.5974 H 0 0 0 0 0 0 + 0.5364 0.2469 1.6253 H 0 0 0 0 0 0 + 0.1281 1.3166 0.2646 H 0 0 0 0 0 0 + 0.9893 -0.7712 -1.1202 H 0 0 0 0 0 0 + 3.1786 -1.2348 -1.8319 H 0 0 0 0 0 0 + 6.4483 0.9265 -0.0884 H 0 0 0 0 0 0 + 2.4876 1.4518 1.4547 H 0 0 0 0 0 0 + -5.3050 1.3698 0.6477 H 0 0 0 0 0 0 + -4.8460 1.3937 -0.9603 H 0 0 0 0 0 0 + -6.2160 -4.5632 -0.2654 H 0 0 0 0 0 0 + -7.3951 -3.2835 -0.4713 H 0 0 0 0 0 0 + -3.3257 1.8241 1.0795 H 0 0 0 0 0 0 + -2.6468 1.9944 -0.5750 H 0 0 0 0 0 0 + -1.6375 2.0654 0.8800 H 0 0 0 0 0 0 + 7.5029 -1.2286 -2.8046 H 0 0 0 0 0 0 + 7.5205 -0.9254 -1.0624 H 0 0 0 0 0 0 + 7.2627 0.4280 -2.2340 H 0 0 0 0 0 0 + 6.3258 3.2532 2.6854 H 0 0 0 0 0 0 + 6.5780 3.0273 0.9496 H 0 0 0 0 0 0 + 6.8413 1.6633 2.1078 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +24-2b + +> <Family> +J.1 + +> <PC_uM> +0.022900 + +> <TG_uM> +0.004800 + +> <RL_uM> +0.042500 + +> <set> +0 + +$$$$ +24-2c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.4271 -1.3951 -1.6131 N 0 0 0 0 0 0 + -5.3011 -2.6984 -1.4152 C 0 0 0 0 0 0 + -4.1880 -3.2818 -0.9995 N 0 0 0 0 0 0 + -3.1292 -2.5236 -0.7708 C 0 0 0 0 0 0 + -3.1109 -1.1343 -0.9423 C 0 0 0 0 0 0 + -4.3540 -0.6239 -1.3806 C 0 0 0 0 0 0 + -2.0652 -3.2042 -0.3588 N 0 0 0 0 0 0 + -0.9181 -2.5418 -0.0931 C 0 0 0 0 0 0 + -0.7562 -1.1713 -0.2127 C 0 0 0 0 0 0 + -1.8721 -0.4354 -0.6588 C 0 0 0 0 0 0 + 0.5991 -0.5814 0.1117 C 0 0 0 0 0 0 + 1.3244 -0.3136 -1.1171 N 0 0 0 0 0 0 + 2.6071 0.2013 -1.2198 C 0 0 0 0 0 0 + 3.1203 0.3507 -2.5206 C 0 0 0 0 0 0 + 4.4028 0.8516 -2.7549 C 0 0 0 0 0 0 + 5.2182 1.2202 -1.6915 C 0 0 0 0 0 0 + 4.7366 1.0840 -0.3887 C 0 0 0 0 0 0 + 3.4423 0.5819 -0.1421 C 0 0 0 0 0 0 + -4.5892 0.7245 -1.6085 N 0 0 0 0 0 0 + -6.3834 -3.4876 -1.6536 N 0 0 0 0 0 0 + -1.7680 1.0603 -0.8389 C 0 0 0 0 0 0 + 2.9315 0.4341 1.1255 O 0 0 0 0 0 0 + 3.7257 0.8593 2.2303 C 0 0 0 0 0 0 + 6.4488 1.6946 -2.0526 O 0 0 0 0 0 0 + 7.3324 2.0758 -0.9994 C 0 0 0 0 0 0 + -0.0942 -3.1770 0.2293 H 0 0 0 0 0 0 + 1.1601 -1.2924 0.7305 H 0 0 0 0 0 0 + 0.4640 0.3259 0.7104 H 0 0 0 0 0 0 + 0.8329 -0.5251 -1.9838 H 0 0 0 0 0 0 + 2.5149 0.0701 -3.3826 H 0 0 0 0 0 0 + 4.7574 0.9490 -3.7793 H 0 0 0 0 0 0 + 5.3712 1.3690 0.4418 H 0 0 0 0 0 0 + -4.5312 1.3125 -0.7805 H 0 0 0 0 0 0 + -4.0499 1.1298 -2.3692 H 0 0 0 0 0 0 + -6.3200 -4.4847 -1.5087 H 0 0 0 0 0 0 + -7.2469 -3.0697 -1.9679 H 0 0 0 0 0 0 + -2.4557 1.5731 -0.1603 H 0 0 0 0 0 0 + -1.9764 1.3324 -1.8779 H 0 0 0 0 0 0 + -0.7743 1.4583 -0.6239 H 0 0 0 0 0 0 + 3.1455 0.6849 3.1412 H 0 0 0 0 0 0 + 3.9395 1.9314 2.1732 H 0 0 0 0 0 0 + 4.6454 0.2702 2.3049 H 0 0 0 0 0 0 + 8.2612 2.4289 -1.4574 H 0 0 0 0 0 0 + 7.5776 1.2185 -0.3639 H 0 0 0 0 0 0 + 6.9142 2.9008 -0.4133 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +24-2c + +> <Family> +J.1 + +> <PC_uM> +0.316000 + +> <TG_uM> +0.056500 + +> <RL_uM> +0.214000 + +> <set> +1 + +$$$$ +24-2d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.6504 -1.3860 1.4560 N 0 0 0 0 0 0 + -5.6717 -2.4833 0.7148 C 0 0 0 0 0 0 + -4.5939 -3.0472 0.1926 N 0 0 0 0 0 0 + -3.4188 -2.4854 0.4196 C 0 0 0 0 0 0 + -3.2413 -1.3248 1.1821 C 0 0 0 0 0 0 + -4.4582 -0.8145 1.6882 C 0 0 0 0 0 0 + -2.4023 -3.1262 -0.1480 N 0 0 0 0 0 0 + -1.1477 -2.6509 0.0117 C 0 0 0 0 0 0 + -0.8223 -1.5216 0.7440 C 0 0 0 0 0 0 + -1.8897 -0.8239 1.3437 C 0 0 0 0 0 0 + 0.6313 -1.1150 0.8239 C 0 0 0 0 0 0 + 0.8856 0.0057 -0.0644 N 0 0 0 0 0 0 + 2.1097 0.6249 -0.2106 C 0 0 0 0 0 0 + 2.2201 1.7040 -1.0986 C 0 0 0 0 0 0 + 3.4321 2.3799 -1.2837 C 0 0 0 0 0 0 + 4.5657 1.9949 -0.5730 C 0 0 0 0 0 0 + 4.4852 0.8892 0.2764 C 0 0 0 0 0 0 + 3.2635 0.2303 0.4752 C 0 0 0 0 0 0 + -4.5419 0.3249 2.4752 N 0 0 0 0 0 0 + -6.8769 -3.0675 0.4754 N 0 0 0 0 0 0 + -1.6181 0.4289 2.1411 C 0 0 0 0 0 0 + 5.6995 2.7177 -0.8263 O 0 0 0 0 0 0 + 6.4030 3.1242 0.3504 C 0 0 0 0 0 0 + 5.5767 0.4281 0.9663 O 0 0 0 0 0 0 + 6.2669 -0.5524 0.1820 C 0 0 0 0 0 0 + -0.3772 -3.2329 -0.4931 H 0 0 0 0 0 0 + 1.2683 -1.9626 0.5404 H 0 0 0 0 0 0 + 0.8880 -0.8727 1.8619 H 0 0 0 0 0 0 + 0.0957 0.3610 -0.6000 H 0 0 0 0 0 0 + 1.3491 2.0387 -1.6612 H 0 0 0 0 0 0 + 3.4768 3.2179 -1.9764 H 0 0 0 0 0 0 + 3.2393 -0.6063 1.1690 H 0 0 0 0 0 0 + -4.0845 0.2537 3.3808 H 0 0 0 0 0 0 + -4.2725 1.1877 2.0089 H 0 0 0 0 0 0 + -6.9280 -3.9048 -0.0859 H 0 0 0 0 0 0 + -7.7155 -2.6582 0.8608 H 0 0 0 0 0 0 + -0.5633 0.7096 2.1683 H 0 0 0 0 0 0 + -1.9221 0.2887 3.1824 H 0 0 0 0 0 0 + -2.1417 1.2808 1.6978 H 0 0 0 0 0 0 + 6.9284 4.0551 0.1157 H 0 0 0 0 0 0 + 7.1562 2.3777 0.6176 H 0 0 0 0 0 0 + 5.7317 3.3226 1.1936 H 0 0 0 0 0 0 + 7.1384 -0.8833 0.7546 H 0 0 0 0 0 0 + 6.6224 -0.1264 -0.7626 H 0 0 0 0 0 0 + 5.6315 -1.4247 -0.0062 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +24-2d + +> <Family> +J.1 + +> <PC_uM> +0.044000 + +> <TG_uM> +0.008800 + +> <RL_uM> +0.007600 + +> <set> +0 + +$$$$ +24-2e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -5.7961 -0.3744 -1.1215 N 0 0 0 0 0 0 + -5.7619 -1.6455 -0.7512 C 0 0 0 0 0 0 + -4.7073 -2.2322 -0.2087 N 0 0 0 0 0 0 + -3.6149 -1.5115 -0.0215 C 0 0 0 0 0 0 + -3.5009 -0.1598 -0.3686 C 0 0 0 0 0 0 + -4.6875 0.3588 -0.9332 C 0 0 0 0 0 0 + -2.6178 -2.1894 0.5364 N 0 0 0 0 0 0 + -1.4509 -1.5598 0.7938 C 0 0 0 0 0 0 + -1.1978 -0.2277 0.5112 C 0 0 0 0 0 0 + -2.2359 0.4993 -0.1058 C 0 0 0 0 0 0 + 0.1566 0.3381 0.8825 C 0 0 0 0 0 0 + 0.9953 0.4589 -0.2956 N 0 0 0 0 0 0 + 2.2981 0.9381 -0.3189 C 0 0 0 0 0 0 + 2.9374 0.9764 -1.5746 C 0 0 0 0 0 0 + 4.2504 1.4326 -1.7388 C 0 0 0 0 0 0 + 4.9559 1.8662 -0.6249 C 0 0 0 0 0 0 + 4.3540 1.8385 0.6369 C 0 0 0 0 0 0 + 3.0420 1.3683 0.8025 C 0 0 0 0 0 0 + -4.8309 1.6789 -1.3355 N 0 0 0 0 0 0 + -6.8833 -2.3937 -0.9369 N 0 0 0 0 0 0 + -2.0236 1.9458 -0.4835 C 0 0 0 0 0 0 + 4.7154 1.4011 -3.0255 O 0 0 0 0 0 0 + 6.0426 1.8892 -3.2462 C 0 0 0 0 0 0 + 2.4221 1.3469 2.0258 O 0 0 0 0 0 0 + 3.2564 1.2895 3.1866 C 0 0 0 0 0 0 + 2.3727 0.9194 4.3653 C 0 0 0 0 0 0 + 6.3506 1.7566 -4.7271 C 0 0 0 0 0 0 + -0.6907 -2.1899 1.2556 H 0 0 0 0 0 0 + 0.6324 -0.3289 1.6118 H 0 0 0 0 0 0 + 0.0114 1.3048 1.3783 H 0 0 0 0 0 0 + 0.5649 0.2126 -1.1846 H 0 0 0 0 0 0 + 2.3952 0.6400 -2.4584 H 0 0 0 0 0 0 + 5.9754 2.2356 -0.6927 H 0 0 0 0 0 0 + 4.9377 2.2063 1.4774 H 0 0 0 0 0 0 + -4.7651 2.3623 -0.5849 H 0 0 0 0 0 0 + -4.2468 1.9566 -2.1201 H 0 0 0 0 0 0 + -6.8945 -3.3625 -0.6538 H 0 0 0 0 0 0 + -7.7066 -1.9664 -1.3358 H 0 0 0 0 0 0 + -2.7015 2.5911 0.0817 H 0 0 0 0 0 0 + -2.1719 2.0797 -1.5591 H 0 0 0 0 0 0 + -1.0135 2.3056 -0.2774 H 0 0 0 0 0 0 + 6.7664 1.2947 -2.6772 H 0 0 0 0 0 0 + 6.1092 2.9446 -2.9578 H 0 0 0 0 0 0 + 3.7094 2.2698 3.3707 H 0 0 0 0 0 0 + 4.0353 0.5270 3.0683 H 0 0 0 0 0 0 + 2.9552 0.8619 5.2889 H 0 0 0 0 0 0 + 1.8867 -0.0468 4.1923 H 0 0 0 0 0 0 + 1.5743 1.6577 4.4957 H 0 0 0 0 0 0 + 7.3545 2.1283 -4.9516 H 0 0 0 0 0 0 + 5.6246 2.3178 -5.3249 H 0 0 0 0 0 0 + 6.2835 0.7097 -5.0427 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 24 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 23 27 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 26 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 +M END +> <Name> +24-2e + +> <Family> +J.1 + +> <PC_uM> +0.076700 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.017400 + +> <set> +1 + +$$$$ +24-3a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.0926 -0.1052 0.9163 N 0 0 0 0 0 0 + -5.3265 -1.3860 0.6744 C 0 0 0 0 0 0 + -4.4156 -2.2344 0.2244 N 0 0 0 0 0 0 + -3.1947 -1.7819 -0.0044 C 0 0 0 0 0 0 + -2.8032 -0.4528 0.1950 C 0 0 0 0 0 0 + -3.8530 0.3557 0.6867 C 0 0 0 0 0 0 + -2.3552 -2.7121 -0.4469 N 0 0 0 0 0 0 + -1.0718 -2.3781 -0.7035 C 0 0 0 0 0 0 + -0.5440 -1.1066 -0.5504 C 0 0 0 0 0 0 + -1.4295 -0.1016 -0.1108 C 0 0 0 0 0 0 + 0.9236 -0.8974 -0.8643 C 0 0 0 0 0 0 + 1.6993 -0.5803 0.3447 N 0 0 0 0 0 0 + 2.8356 0.2377 0.2091 C 0 0 0 0 0 0 + 3.7069 0.0899 -0.8861 C 0 0 0 0 0 0 + 4.8518 0.8813 -1.0314 C 0 0 0 0 0 0 + 5.1404 1.8417 -0.0680 C 0 0 0 0 0 0 + 4.2921 2.0118 1.0317 C 0 0 0 0 0 0 + 3.1449 1.2231 1.1795 C 0 0 0 0 0 0 + -3.7094 1.7051 0.9747 N 0 0 0 0 0 0 + -6.5811 -1.8595 0.9044 N 0 0 0 0 0 0 + -0.9395 1.3172 0.0489 C 0 0 0 0 0 0 + 5.5973 0.6130 -2.1468 O 0 0 0 0 0 0 + 6.7756 1.3954 -2.3360 C 0 0 0 0 0 0 + 2.2501 1.3548 2.2156 O 0 0 0 0 0 0 + 2.5194 2.3534 3.1958 C 0 0 0 0 0 0 + 1.8310 -1.6235 1.3659 C 0 0 0 0 0 0 + -0.4521 -3.2061 -1.0465 H 0 0 0 0 0 0 + 0.9895 -0.0937 -1.6098 H 0 0 0 0 0 0 + 1.3469 -1.7893 -1.3449 H 0 0 0 0 0 0 + 3.5107 -0.6707 -1.6397 H 0 0 0 0 0 0 + 6.0171 2.4807 -0.1351 H 0 0 0 0 0 0 + 4.5594 2.7786 1.7542 H 0 0 0 0 0 0 + -3.0366 1.9176 1.7071 H 0 0 0 0 0 0 + -3.5535 2.3008 0.1653 H 0 0 0 0 0 0 + -6.7921 -2.8312 0.7311 H 0 0 0 0 0 0 + -7.2954 -1.2346 1.2486 H 0 0 0 0 0 0 + -0.9259 1.5970 1.1064 H 0 0 0 0 0 0 + -1.5682 2.0046 -0.5236 H 0 0 0 0 0 0 + 0.0703 1.4732 -0.3351 H 0 0 0 0 0 0 + 7.2513 1.0609 -3.2629 H 0 0 0 0 0 0 + 7.4875 1.2378 -1.5192 H 0 0 0 0 0 0 + 6.5291 2.4561 -2.4505 H 0 0 0 0 0 0 + 1.7137 2.3183 3.9354 H 0 0 0 0 0 0 + 2.5184 3.3533 2.7500 H 0 0 0 0 0 0 + 3.4597 2.1490 3.7181 H 0 0 0 0 0 0 + 2.2446 -1.2381 2.3038 H 0 0 0 0 0 0 + 2.4841 -2.4272 1.0075 H 0 0 0 0 0 0 + 0.8576 -2.0602 1.6094 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +24-3a + +> <Family> +J.1 + +> <PC_uM> +0.216000 + +> <TG_uM> +0.030100 + +> <RL_uM> +0.407000 + +> <set> +2 + +$$$$ +24-3b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.4843 -0.6895 0.9470 N 0 0 0 0 0 0 + -5.7731 -1.4870 -0.0690 C 0 0 0 0 0 0 + -4.8988 -1.8550 -0.9933 N 0 0 0 0 0 0 + -3.6594 -1.4037 -0.9027 C 0 0 0 0 0 0 + -3.2109 -0.5524 0.1124 C 0 0 0 0 0 0 + -4.2274 -0.2270 1.0391 C 0 0 0 0 0 0 + -2.8597 -1.8330 -1.8739 N 0 0 0 0 0 0 + -1.5677 -1.4389 -1.8915 C 0 0 0 0 0 0 + -0.9874 -0.5952 -0.9584 C 0 0 0 0 0 0 + -1.8227 -0.1313 0.0771 C 0 0 0 0 0 0 + 0.4738 -0.2361 -1.1330 C 0 0 0 0 0 0 + 1.3712 -0.8781 -0.1471 N 0 0 0 0 0 0 + 2.6687 -0.3452 -0.1004 C 0 0 0 0 0 0 + 3.8121 -1.1098 -0.3688 C 0 0 0 0 0 0 + 5.1003 -0.5591 -0.3239 C 0 0 0 0 0 0 + 5.2680 0.7852 0.0057 C 0 0 0 0 0 0 + 4.1508 1.5707 0.2866 C 0 0 0 0 0 0 + 2.8709 1.0036 0.2259 C 0 0 0 0 0 0 + -4.0301 0.6024 2.1324 N 0 0 0 0 0 0 + -7.0457 -1.9592 -0.1660 N 0 0 0 0 0 0 + -1.2736 0.7987 1.1284 C 0 0 0 0 0 0 + 6.1010 -1.4438 -0.6278 O 0 0 0 0 0 0 + 7.4395 -0.9512 -0.5876 C 0 0 0 0 0 0 + 4.1683 2.8965 0.6302 O 0 0 0 0 0 0 + 5.4487 3.4985 0.8144 C 0 0 0 0 0 0 + 1.2136 -2.3169 0.0890 C 0 0 0 0 0 0 + -0.9836 -1.8435 -2.7186 H 0 0 0 0 0 0 + 0.5499 0.8580 -1.1118 H 0 0 0 0 0 0 + 0.8100 -0.5227 -2.1404 H 0 0 0 0 0 0 + 3.7201 -2.1578 -0.6439 H 0 0 0 0 0 0 + 6.2605 1.2164 0.0426 H 0 0 0 0 0 0 + 2.0181 1.6363 0.4688 H 0 0 0 0 0 0 + -3.3765 0.2504 2.8272 H 0 0 0 0 0 0 + -3.8196 1.5696 1.9022 H 0 0 0 0 0 0 + -7.3038 -2.5685 -0.9288 H 0 0 0 0 0 0 + -7.7295 -1.6966 0.5295 H 0 0 0 0 0 0 + -1.3220 0.3299 2.1151 H 0 0 0 0 0 0 + -1.8238 1.7431 1.1192 H 0 0 0 0 0 0 + -0.2287 1.0621 0.9667 H 0 0 0 0 0 0 + 8.1037 -1.7819 -0.8444 H 0 0 0 0 0 0 + 7.7034 -0.6099 0.4191 H 0 0 0 0 0 0 + 7.5902 -0.1601 -1.3297 H 0 0 0 0 0 0 + 5.2887 4.5318 1.1359 H 0 0 0 0 0 0 + 6.0074 3.5235 -0.1264 H 0 0 0 0 0 0 + 6.0144 2.9878 1.6004 H 0 0 0 0 0 0 + 1.8408 -2.6485 0.9247 H 0 0 0 0 0 0 + 1.4703 -2.8933 -0.8061 H 0 0 0 0 0 0 + 0.1850 -2.5606 0.3706 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +24-3b + +> <Family> +J.1 + +> <PC_uM> +0.130000 + +> <TG_uM> +0.058000 + +> <RL_uM> +0.170000 + +> <set> +1 + +$$$$ +24-3c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.3152 -0.4019 -0.2172 N 0 0 0 0 0 0 + -5.6144 -1.6212 -0.6383 C 0 0 0 0 0 0 + -4.7591 -2.4258 -1.2492 N 0 0 0 0 0 0 + -3.5285 -1.9908 -1.4598 C 0 0 0 0 0 0 + -3.0714 -0.7235 -1.0800 C 0 0 0 0 0 0 + -4.0657 0.0408 -0.4281 C 0 0 0 0 0 0 + -2.7481 -2.8741 -2.0736 N 0 0 0 0 0 0 + -1.4623 -2.5531 -2.3351 C 0 0 0 0 0 0 + -0.8735 -1.3405 -2.0164 C 0 0 0 0 0 0 + -1.6956 -0.3826 -1.3886 C 0 0 0 0 0 0 + 0.5876 -1.1393 -2.3646 C 0 0 0 0 0 0 + 1.4272 -1.0555 -1.1594 N 0 0 0 0 0 0 + 2.5850 -0.2605 -1.2109 C 0 0 0 0 0 0 + 3.3961 -0.2403 -2.3556 C 0 0 0 0 0 0 + 4.5573 0.5348 -2.4052 C 0 0 0 0 0 0 + 4.9402 1.3102 -1.3130 C 0 0 0 0 0 0 + 4.1497 1.3077 -0.1621 C 0 0 0 0 0 0 + 2.9793 0.5322 -0.1021 C 0 0 0 0 0 0 + -3.8523 1.3247 0.0519 N 0 0 0 0 0 0 + -6.8796 -2.0755 -0.4288 N 0 0 0 0 0 0 + -1.1370 0.9744 -1.0352 C 0 0 0 0 0 0 + 2.1330 0.5032 0.9842 O 0 0 0 0 0 0 + 2.4937 1.2715 2.1284 C 0 0 0 0 0 0 + 6.0962 2.0190 -1.4953 O 0 0 0 0 0 0 + 6.5349 2.8334 -0.4092 C 0 0 0 0 0 0 + 1.5661 -2.2627 -0.3397 C 0 0 0 0 0 0 + -0.8932 -3.3418 -2.8266 H 0 0 0 0 0 0 + 0.6583 -0.2276 -2.9726 H 0 0 0 0 0 0 + 0.9488 -1.9554 -3.0043 H 0 0 0 0 0 0 + 3.1489 -0.8464 -3.2249 H 0 0 0 0 0 0 + 5.1663 0.5236 -3.3077 H 0 0 0 0 0 0 + 4.4408 1.9138 0.6877 H 0 0 0 0 0 0 + -3.1463 1.3983 0.7801 H 0 0 0 0 0 0 + -3.6978 2.0290 -0.6652 H 0 0 0 0 0 0 + -7.1405 -2.9999 -0.7393 H 0 0 0 0 0 0 + -7.5527 -1.4832 0.0352 H 0 0 0 0 0 0 + -1.0784 1.0891 0.0510 H 0 0 0 0 0 0 + -1.7516 1.7654 -1.4737 H 0 0 0 0 0 0 + -0.1332 1.1467 -1.4272 H 0 0 0 0 0 0 + 1.7244 1.1133 2.8904 H 0 0 0 0 0 0 + 2.5142 2.3405 1.8933 H 0 0 0 0 0 0 + 3.4486 0.9343 2.5448 H 0 0 0 0 0 0 + 7.4626 3.3257 -0.7163 H 0 0 0 0 0 0 + 6.7559 2.2251 0.4739 H 0 0 0 0 0 0 + 5.8014 3.6141 -0.1823 H 0 0 0 0 0 0 + 2.0285 -2.0559 0.6312 H 0 0 0 0 0 0 + 2.1785 -3.0081 -0.8597 H 0 0 0 0 0 0 + 0.5898 -2.7112 -0.1320 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +24-3c + +> <Family> +J.1 + +> <PC_uM> +0.320000 + +> <TG_uM> +0.029000 + +> <RL_uM> +0.044000 + +> <set> +0 + +$$$$ +24-3e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -5.5049 0.2389 0.5562 N 0 0 0 0 0 0 + -5.8344 -0.9462 0.0659 C 0 0 0 0 0 0 + -4.9983 -1.7372 -0.5876 N 0 0 0 0 0 0 + -3.7567 -1.3224 -0.7733 C 0 0 0 0 0 0 + -3.2690 -0.0894 -0.3243 C 0 0 0 0 0 0 + -4.2439 0.6605 0.3720 C 0 0 0 0 0 0 + -2.9973 -2.1903 -1.4334 N 0 0 0 0 0 0 + -1.7030 -1.8883 -1.6747 C 0 0 0 0 0 0 + -1.0854 -0.7092 -1.2912 C 0 0 0 0 0 0 + -1.8858 0.2350 -0.6164 C 0 0 0 0 0 0 + 0.3813 -0.5272 -1.6256 C 0 0 0 0 0 0 + 1.2155 -0.4981 -0.4151 N 0 0 0 0 0 0 + 2.3903 0.2747 -0.4351 C 0 0 0 0 0 0 + 3.2139 0.3094 -1.5754 C 0 0 0 0 0 0 + 4.3944 1.0598 -1.6110 C 0 0 0 0 0 0 + 4.7687 1.7909 -0.4888 C 0 0 0 0 0 0 + 3.9691 1.7761 0.6595 C 0 0 0 0 0 0 + 2.7855 1.0298 0.6969 C 0 0 0 0 0 0 + -3.9979 1.9079 0.9268 N 0 0 0 0 0 0 + -7.1120 -1.3779 0.2464 N 0 0 0 0 0 0 + -1.2960 1.5595 -0.1959 C 0 0 0 0 0 0 + 5.0839 0.9873 -2.7902 O 0 0 0 0 0 0 + 6.2931 1.7467 -2.8839 C 0 0 0 0 0 0 + 1.9330 0.9927 1.7748 O 0 0 0 0 0 0 + 2.2714 1.7749 2.9212 C 0 0 0 0 0 0 + 1.1738 1.5825 3.9521 C 0 0 0 0 0 0 + 6.8778 1.5232 -4.2668 C 0 0 0 0 0 0 + 1.3183 -1.7268 0.3767 C 0 0 0 0 0 0 + -1.1525 -2.6636 -2.2068 H 0 0 0 0 0 0 + 0.4733 0.4020 -2.2037 H 0 0 0 0 0 0 + 0.7302 -1.3302 -2.2882 H 0 0 0 0 0 0 + 2.9505 -0.2737 -2.4560 H 0 0 0 0 0 0 + 5.6769 2.3873 -0.4657 H 0 0 0 0 0 0 + 4.3031 2.3671 1.5080 H 0 0 0 0 0 0 + -3.2858 1.9213 1.6526 H 0 0 0 0 0 0 + -3.8327 2.6507 0.2523 H 0 0 0 0 0 0 + -7.3957 -2.2766 -0.1150 H 0 0 0 0 0 0 + -7.7714 -0.7938 0.7395 H 0 0 0 0 0 0 + -1.2186 1.6113 0.8941 H 0 0 0 0 0 0 + -1.9014 2.3856 -0.5789 H 0 0 0 0 0 0 + -0.2963 1.7355 -0.5970 H 0 0 0 0 0 0 + 7.0134 1.4068 -2.1309 H 0 0 0 0 0 0 + 6.0818 2.8141 -2.7519 H 0 0 0 0 0 0 + 2.3291 2.8363 2.6545 H 0 0 0 0 0 0 + 3.2238 1.4359 3.3441 H 0 0 0 0 0 0 + 1.3819 2.1612 4.8564 H 0 0 0 0 0 0 + 1.0797 0.5254 4.2223 H 0 0 0 0 0 0 + 0.2055 1.8950 3.5468 H 0 0 0 0 0 0 + 7.8076 2.0851 -4.3927 H 0 0 0 0 0 0 + 6.1683 1.8352 -5.0404 H 0 0 0 0 0 0 + 7.0821 0.4600 -4.4314 H 0 0 0 0 0 0 + 1.7725 -1.5528 1.3580 H 0 0 0 0 0 0 + 1.9217 -2.4722 -0.1534 H 0 0 0 0 0 0 + 0.3303 -2.1595 0.5617 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 24 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 23 27 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 26 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 28 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 +M END +> <Name> +24-3e + +> <Family> +J.1 + +> <PC_uM> +3.100000 + +> <TG_uM> +0.100000 + +> <RL_uM> +3000.000000 + +> <set> +0 + +$$$$ +24-4a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -5.0421 -1.6708 2.3528 N 0 0 0 0 0 0 + -5.2343 -2.9304 1.9906 C 0 0 0 0 0 0 + -4.2650 -3.7628 1.6464 N 0 0 0 0 0 0 + -3.0213 -3.3164 1.6573 C 0 0 0 0 0 0 + -2.6661 -2.0155 2.0348 C 0 0 0 0 0 0 + -3.7805 -1.2150 2.3707 C 0 0 0 0 0 0 + -2.1270 -4.2164 1.2609 N 0 0 0 0 0 0 + -0.8289 -3.8577 1.1670 C 0 0 0 0 0 0 + -0.3360 -2.6066 1.4980 C 0 0 0 0 0 0 + -1.2616 -1.6714 2.0058 C 0 0 0 0 0 0 + 1.1346 -2.3259 1.2643 C 0 0 0 0 0 0 + 1.3421 -1.2719 0.2573 N 0 0 0 0 0 0 + 2.4129 -0.3897 0.4005 C 0 0 0 0 0 0 + 2.2616 0.9571 0.0401 C 0 0 0 0 0 0 + 3.3118 1.8629 0.2032 C 0 0 0 0 0 0 + 4.5595 1.4215 0.6524 C 0 0 0 0 0 0 + 4.7411 0.0828 1.0273 C 0 0 0 0 0 0 + 3.6626 -0.8049 0.9006 C 0 0 0 0 0 0 + -3.6889 0.1241 2.7216 N 0 0 0 0 0 0 + -6.5120 -3.3949 1.9612 N 0 0 0 0 0 0 + 5.9912 -0.2551 1.4798 O 0 0 0 0 0 0 + 6.1831 -1.5926 1.9370 C 0 0 0 0 0 0 + 5.5941 2.3168 0.7990 O 0 0 0 0 0 0 + 6.2865 2.4699 -0.4466 C 0 0 0 0 0 0 + -0.7864 -0.3174 2.4685 C 0 0 0 0 0 0 + 3.1304 3.1826 -0.1286 O 0 0 0 0 0 0 + 2.3782 3.8442 0.8957 C 0 0 0 0 0 0 + 0.8422 -1.4943 -1.1105 C 0 0 0 0 0 0 + -0.5137 -0.9468 -1.2853 C 0 0 0 0 0 0 + -1.6279 -0.5140 -1.4297 C 0 0 0 0 0 0 + -0.1718 -4.6383 0.7855 H 0 0 0 0 0 0 + 1.6641 -3.2337 0.9465 H 0 0 0 0 0 0 + 1.5679 -2.0502 2.2343 H 0 0 0 0 0 0 + 1.3075 1.3093 -0.3441 H 0 0 0 0 0 0 + 3.7932 -1.8524 1.1572 H 0 0 0 0 0 0 + -3.2327 0.3136 3.6097 H 0 0 0 0 0 0 + -3.3138 0.7260 1.9921 H 0 0 0 0 0 0 + -6.6977 -4.3411 1.6641 H 0 0 0 0 0 0 + -7.2743 -2.7735 2.1887 H 0 0 0 0 0 0 + 7.2095 -1.6715 2.3071 H 0 0 0 0 0 0 + 6.0671 -2.3108 1.1189 H 0 0 0 0 0 0 + 5.5108 -1.8263 2.7685 H 0 0 0 0 0 0 + 7.1766 3.0783 -0.2609 H 0 0 0 0 0 0 + 5.6650 2.9934 -1.1806 H 0 0 0 0 0 0 + 6.6150 1.5041 -0.8463 H 0 0 0 0 0 0 + -1.1722 -0.1028 3.4685 H 0 0 0 0 0 0 + -1.0912 0.4591 1.7612 H 0 0 0 0 0 0 + 0.2979 -0.2559 2.5735 H 0 0 0 0 0 0 + 2.3864 4.9164 0.6775 H 0 0 0 0 0 0 + 2.8308 3.6944 1.8834 H 0 0 0 0 0 0 + 1.3366 3.5044 0.8981 H 0 0 0 0 0 0 + 0.8366 -2.5696 -1.3275 H 0 0 0 0 0 0 + 1.5115 -1.0471 -1.8569 H 0 0 0 0 0 0 + -2.6153 -0.1296 -1.5426 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 26 27 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 28 29 1 0 0 0 + 28 52 1 0 0 0 + 28 53 1 0 0 0 + 29 30 3 0 0 0 + 30 54 1 0 0 0 +M END +> <Name> +24-4a + +> <Family> +J.1 + +> <PC_uM> +0.053500 + +> <TG_uM> +0.007700 + +> <RL_uM> +0.011800 + +> <set> +0 + +$$$$ +24-4b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 58 60 0 0 0 0 0 0 0 0999 V2000 + -5.4003 0.0864 -0.5843 N 0 0 0 0 0 0 + -5.8624 -0.8599 0.2184 C 0 0 0 0 0 0 + -5.1367 -1.4678 1.1435 N 0 0 0 0 0 0 + -3.8729 -1.1067 1.2876 C 0 0 0 0 0 0 + -3.2520 -0.1115 0.5242 C 0 0 0 0 0 0 + -4.1163 0.4515 -0.4421 C 0 0 0 0 0 0 + -3.2304 -1.7801 2.2357 N 0 0 0 0 0 0 + -1.9266 -1.5146 2.4686 C 0 0 0 0 0 0 + -1.1836 -0.5614 1.7916 C 0 0 0 0 0 0 + -1.8622 0.1893 0.8104 C 0 0 0 0 0 0 + 0.2783 -0.3970 2.1587 C 0 0 0 0 0 0 + 1.1725 -0.8090 1.0587 N 0 0 0 0 0 0 + 2.3056 -0.0306 0.8278 C 0 0 0 0 0 0 + 2.6792 0.3252 -0.4747 C 0 0 0 0 0 0 + 3.8153 1.1039 -0.7252 C 0 0 0 0 0 0 + 4.6343 1.5048 0.3352 C 0 0 0 0 0 0 + 4.2494 1.2104 1.6471 C 0 0 0 0 0 0 + 3.1100 0.4314 1.8815 C 0 0 0 0 0 0 + -3.7277 1.4418 -1.3323 N 0 0 0 0 0 0 + -7.1643 -1.2316 0.0823 N 0 0 0 0 0 0 + 4.9619 1.5697 2.7628 O 0 0 0 0 0 0 + 5.2330 2.9729 2.8311 C 0 0 0 0 0 0 + 5.7998 2.1831 0.0914 O 0 0 0 0 0 0 + 6.8782 1.2544 -0.0723 C 0 0 0 0 0 0 + -1.1369 1.2814 0.0632 C 0 0 0 0 0 0 + 4.0788 1.3623 -2.0463 O 0 0 0 0 0 0 + 4.2654 2.7542 -2.3203 C 0 0 0 0 0 0 + 1.1619 -2.2407 0.6618 C 0 0 0 0 0 0 + 2.4658 -2.9613 1.0096 C 0 0 0 0 0 0 + 0.7949 -2.4212 -0.8090 C 0 0 0 0 0 0 + -1.4767 -2.1264 3.2501 H 0 0 0 0 0 0 + 0.5246 -0.9817 3.0548 H 0 0 0 0 0 0 + 0.4264 0.6538 2.4413 H 0 0 0 0 0 0 + 2.0601 0.0268 -1.3168 H 0 0 0 0 0 0 + 2.8639 0.1707 2.9094 H 0 0 0 0 0 0 + -3.5401 2.3473 -0.9094 H 0 0 0 0 0 0 + -2.9735 1.1800 -1.9625 H 0 0 0 0 0 0 + -7.5480 -1.9499 0.6786 H 0 0 0 0 0 0 + -7.7413 -0.7829 -0.6139 H 0 0 0 0 0 0 + 5.2823 3.2487 3.8889 H 0 0 0 0 0 0 + 4.4476 3.5774 2.3630 H 0 0 0 0 0 0 + 6.2076 3.1902 2.3850 H 0 0 0 0 0 0 + 7.7864 1.8315 -0.2696 H 0 0 0 0 0 0 + 6.7046 0.5913 -0.9267 H 0 0 0 0 0 0 + 7.0385 0.6696 0.8400 H 0 0 0 0 0 0 + -1.7001 2.2172 0.1110 H 0 0 0 0 0 0 + -0.9707 0.9846 -0.9764 H 0 0 0 0 0 0 + -0.1636 1.5250 0.4921 H 0 0 0 0 0 0 + 3.9416 2.9342 -3.3500 H 0 0 0 0 0 0 + 5.3259 3.0132 -2.2551 H 0 0 0 0 0 0 + 3.6675 3.3963 -1.6633 H 0 0 0 0 0 0 + 0.3773 -2.7496 1.2345 H 0 0 0 0 0 0 + 2.3723 -4.0353 0.8152 H 0 0 0 0 0 0 + 2.7122 -2.8332 2.0692 H 0 0 0 0 0 0 + 3.3108 -2.5935 0.4181 H 0 0 0 0 0 0 + 0.5540 -3.4706 -1.0123 H 0 0 0 0 0 0 + 1.6176 -2.1491 -1.4763 H 0 0 0 0 0 0 + -0.0784 -1.8183 -1.0781 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 26 27 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 28 29 1 0 0 0 + 28 30 1 0 0 0 + 28 52 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 29 55 1 0 0 0 + 30 56 1 0 0 0 + 30 57 1 0 0 0 + 30 58 1 0 0 0 +M END +> <Name> +24-4b + +> <Family> +J.1 + +> <PC_uM> +0.013400 + +> <TG_uM> +0.006700 + +> <RL_uM> +0.017500 + +> <set> +1 + +$$$$ +24-4c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -5.8457 -0.5489 -0.0558 N 0 0 0 0 0 0 + -5.5044 -1.6232 -0.7509 C 0 0 0 0 0 0 + -4.2543 -1.9969 -0.9724 N 0 0 0 0 0 0 + -3.2794 -1.2550 -0.4748 C 0 0 0 0 0 0 + -3.4861 -0.0874 0.2679 C 0 0 0 0 0 0 + -4.8569 0.2029 0.4537 C 0 0 0 0 0 0 + -2.0646 -1.7176 -0.7450 N 0 0 0 0 0 0 + -0.9839 -1.0659 -0.2607 C 0 0 0 0 0 0 + -1.0330 0.0826 0.5127 C 0 0 0 0 0 0 + -2.3140 0.6298 0.7357 C 0 0 0 0 0 0 + 0.2543 0.7207 1.0009 C 0 0 0 0 0 0 + 1.3286 -0.2665 1.2335 N 0 0 0 0 0 0 + 2.6062 0.2056 0.9138 C 0 0 0 0 0 0 + 3.1185 -0.0271 -0.3713 C 0 0 0 0 0 0 + 4.3916 0.4265 -0.7281 C 0 0 0 0 0 0 + 5.1855 1.0937 0.2078 C 0 0 0 0 0 0 + 4.6583 1.3841 1.4689 C 0 0 0 0 0 0 + 3.3877 0.9268 1.8269 C 0 0 0 0 0 0 + -5.3173 1.2920 1.1788 N 0 0 0 0 0 0 + -6.5013 -2.3940 -1.2640 N 0 0 0 0 0 0 + 5.3931 2.0481 2.4181 O 0 0 0 0 0 0 + 5.3197 3.4611 2.1969 C 0 0 0 0 0 0 + 6.4558 1.4935 -0.1173 O 0 0 0 0 0 0 + 7.3922 0.4741 0.2483 C 0 0 0 0 0 0 + -2.4535 1.9449 1.4643 C 0 0 0 0 0 0 + 4.8426 0.1106 -1.9840 O 0 0 0 0 0 0 + 4.8984 1.2762 -2.8137 C 0 0 0 0 0 0 + 1.2009 -1.1172 2.4325 C 0 0 0 0 0 0 + 1.9065 -2.4524 2.2385 C 0 0 0 0 0 0 + -0.0312 -1.5241 -0.5237 H 0 0 0 0 0 0 + 0.0952 1.2503 1.9468 H 0 0 0 0 0 0 + 0.5498 1.4613 0.2459 H 0 0 0 0 0 0 + 2.5245 -0.5790 -1.0972 H 0 0 0 0 0 0 + 3.0090 1.1465 2.8223 H 0 0 0 0 0 0 + -5.0318 1.3104 2.1545 H 0 0 0 0 0 0 + -5.1573 2.1970 0.7428 H 0 0 0 0 0 0 + -6.2744 -3.2283 -1.7852 H 0 0 0 0 0 0 + -7.4644 -2.1407 -1.0984 H 0 0 0 0 0 0 + 5.8537 3.9533 3.0149 H 0 0 0 0 0 0 + 4.2812 3.8102 2.2101 H 0 0 0 0 0 0 + 5.8060 3.7426 1.2572 H 0 0 0 0 0 0 + 8.3871 0.8111 -0.0569 H 0 0 0 0 0 0 + 7.1785 -0.4671 -0.2701 H 0 0 0 0 0 0 + 7.4040 0.3179 1.3325 H 0 0 0 0 0 0 + -2.8251 1.7798 2.4797 H 0 0 0 0 0 0 + -3.1169 2.6191 0.9164 H 0 0 0 0 0 0 + -1.5130 2.4966 1.5364 H 0 0 0 0 0 0 + 4.9887 0.9399 -3.8509 H 0 0 0 0 0 0 + 5.7784 1.8825 -2.5794 H 0 0 0 0 0 0 + 3.9855 1.8768 -2.7311 H 0 0 0 0 0 0 + 0.1418 -1.3254 2.6273 H 0 0 0 0 0 0 + 1.5808 -0.6086 3.3257 H 0 0 0 0 0 0 + 1.7311 -3.1008 3.1025 H 0 0 0 0 0 0 + 2.9879 -2.3249 2.1289 H 0 0 0 0 0 0 + 1.5355 -2.9652 1.3451 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 28 29 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 29 55 1 0 0 0 +M END +> <Name> +24-4c + +> <Family> +J.1 + +> <PC_uM> +0.049700 + +> <TG_uM> +0.002700 + +> <RL_uM> +0.010500 + +> <set> +0 + +$$$$ +24-5a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -5.1078 -0.3842 0.6098 N 0 0 0 0 0 0 + -5.0273 -1.6589 0.9614 C 0 0 0 0 0 0 + -3.9367 -2.2256 1.4531 N 0 0 0 0 0 0 + -2.8509 -1.4846 1.5911 C 0 0 0 0 0 0 + -2.7795 -0.1311 1.2409 C 0 0 0 0 0 0 + -4.0068 0.3710 0.7518 C 0 0 0 0 0 0 + -1.8150 -2.1442 2.0985 N 0 0 0 0 0 0 + -0.6487 -1.4916 2.2975 C 0 0 0 0 0 0 + -0.4342 -0.1558 2.0017 C 0 0 0 0 0 0 + -1.5107 0.5471 1.4269 C 0 0 0 0 0 0 + 0.9305 0.4267 2.2882 C 0 0 0 0 0 0 + 1.7524 0.3754 1.0913 N 0 0 0 0 0 0 + 3.0919 0.7445 1.0361 C 0 0 0 0 0 0 + 3.7263 1.3186 2.1512 C 0 0 0 0 0 0 + 5.0735 1.6736 2.1256 C 0 0 0 0 0 0 + 5.8291 1.4463 0.9829 C 0 0 0 0 0 0 + 5.2504 0.8580 -0.1470 C 0 0 0 0 0 0 + 3.8750 0.4949 -0.1373 C 0 0 0 0 0 0 + -4.1974 1.6933 0.3774 N 0 0 0 0 0 0 + -6.1339 -2.4357 0.8077 N 0 0 0 0 0 0 + 6.0405 0.6245 -1.2856 C 0 0 0 0 0 0 + -1.3348 1.9872 1.0107 C 0 0 0 0 0 0 + 5.5019 0.0343 -2.4266 C 0 0 0 0 0 0 + 4.1650 -0.3346 -2.4406 C 0 0 0 0 0 0 + 3.3664 -0.1102 -1.3144 C 0 0 0 0 0 0 + 0.1477 -2.1052 2.7173 H 0 0 0 0 0 0 + 1.4048 -0.1509 3.0931 H 0 0 0 0 0 0 + 0.8330 1.4507 2.6663 H 0 0 0 0 0 0 + 1.2672 0.1644 0.2250 H 0 0 0 0 0 0 + 3.1774 1.5177 3.0695 H 0 0 0 0 0 0 + 5.5329 2.1279 3.0015 H 0 0 0 0 0 0 + 6.8811 1.7295 0.9861 H 0 0 0 0 0 0 + -4.0765 2.3708 1.1266 H 0 0 0 0 0 0 + -3.6823 1.9839 -0.4496 H 0 0 0 0 0 0 + -6.0965 -3.4149 1.0504 H 0 0 0 0 0 0 + -6.9762 -2.0372 0.4203 H 0 0 0 0 0 0 + 7.0948 0.9019 -1.2925 H 0 0 0 0 0 0 + -1.9480 2.6415 1.6364 H 0 0 0 0 0 0 + -1.5929 2.1089 -0.0451 H 0 0 0 0 0 0 + -0.3051 2.3411 1.0955 H 0 0 0 0 0 0 + 6.1281 -0.1397 -3.2994 H 0 0 0 0 0 0 + 3.7365 -0.8008 -3.3258 H 0 0 0 0 0 0 + 2.3275 -0.4262 -1.3764 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 25 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 23 2 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 24 25 2 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +24-5a + +> <Family> +J.1 + +> <PC_uM> +0.573000 + +> <TG_uM> +0.014500 + +> <RL_uM> +0.029600 + +> <set> +0 + +$$$$ +24-5b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 50 0 0 0 0 0 0 0 0999 V2000 + -5.4408 -1.2353 0.4395 N 0 0 0 0 0 0 + -5.3681 -2.4633 0.9303 C 0 0 0 0 0 0 + -4.2996 -2.9591 1.5341 N 0 0 0 0 0 0 + -3.2307 -2.1899 1.6515 C 0 0 0 0 0 0 + -3.1554 -0.8776 1.1686 C 0 0 0 0 0 0 + -4.3576 -0.4515 0.5594 C 0 0 0 0 0 0 + -2.2167 -2.7771 2.2772 N 0 0 0 0 0 0 + -1.0682 -2.0904 2.4654 C 0 0 0 0 0 0 + -0.8523 -0.7886 2.0441 C 0 0 0 0 0 0 + -1.9084 -0.1612 1.3550 C 0 0 0 0 0 0 + 0.4941 -0.1609 2.3233 C 0 0 0 0 0 0 + 1.3381 -0.2488 1.1426 N 0 0 0 0 0 0 + 2.6600 0.1778 1.0797 C 0 0 0 0 0 0 + 3.2693 0.7794 2.1906 C 0 0 0 0 0 0 + 4.5955 1.2097 2.1627 C 0 0 0 0 0 0 + 5.3643 1.0409 1.0153 C 0 0 0 0 0 0 + 4.8041 0.4150 -0.1243 C 0 0 0 0 0 0 + 3.4500 -0.0304 -0.0950 C 0 0 0 0 0 0 + -4.5394 0.8180 0.0302 N 0 0 0 0 0 0 + -6.4617 -3.2638 0.8101 N 0 0 0 0 0 0 + 5.5665 0.2175 -1.3005 C 0 0 0 0 0 0 + -1.7329 1.2407 0.8221 C 0 0 0 0 0 0 + 5.0380 -0.4072 -2.4279 C 0 0 0 0 0 0 + 3.7302 -0.8563 -2.4051 C 0 0 0 0 0 0 + 2.9526 -0.6724 -1.2589 C 0 0 0 0 0 0 + 6.6758 1.4414 0.9102 O 0 0 0 0 0 0 + 7.2528 2.1178 2.0250 C 0 0 0 0 0 0 + -0.2897 -2.6465 2.9870 H 0 0 0 0 0 0 + 0.9695 -0.6858 3.1619 H 0 0 0 0 0 0 + 0.3612 0.8777 2.6478 H 0 0 0 0 0 0 + 0.8650 -0.4989 0.2808 H 0 0 0 0 0 0 + 2.7177 0.9417 3.1147 H 0 0 0 0 0 0 + 4.9901 1.6725 3.0628 H 0 0 0 0 0 0 + -4.4828 1.5749 0.7073 H 0 0 0 0 0 0 + -3.9705 1.0280 -0.7857 H 0 0 0 0 0 0 + -6.4362 -4.2073 1.1683 H 0 0 0 0 0 0 + -7.2901 -2.9141 0.3514 H 0 0 0 0 0 0 + 6.6025 0.5544 -1.3487 H 0 0 0 0 0 0 + -2.3998 1.9314 1.3456 H 0 0 0 0 0 0 + -1.9235 1.2624 -0.2546 H 0 0 0 0 0 0 + -0.7200 1.6306 0.9428 H 0 0 0 0 0 0 + 5.6512 -0.5416 -3.3165 H 0 0 0 0 0 0 + 3.3057 -1.3527 -3.2760 H 0 0 0 0 0 0 + 1.9349 -1.0547 -1.2961 H 0 0 0 0 0 0 + 8.2776 2.3893 1.7538 H 0 0 0 0 0 0 + 7.3021 1.4610 2.8997 H 0 0 0 0 0 0 + 6.7118 3.0432 2.2478 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 25 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 23 2 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 24 25 2 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +24-5b + +> <Family> +J.1 + +> <PC_uM> +0.041000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.054000 + +> <set> +0 + +$$$$ +14-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.5570 -2.3248 1.4202 N 0 0 0 0 0 0 + -5.5768 -3.3010 0.5256 C 0 0 0 0 0 0 + -4.4970 -3.7875 -0.0658 N 0 0 0 0 0 0 + -3.3216 -3.2714 0.2501 C 0 0 0 0 0 0 + -3.1455 -2.2372 1.1773 C 0 0 0 0 0 0 + -4.3645 -1.8002 1.7433 C 0 0 0 0 0 0 + -2.3031 -3.8260 -0.3988 N 0 0 0 0 0 0 + -1.0481 -3.3851 -0.1625 C 0 0 0 0 0 0 + -0.7241 -2.3782 0.7312 C 0 0 0 0 0 0 + -1.7932 -1.7734 1.4218 C 0 0 0 0 0 0 + 0.7301 -1.9943 0.8805 C 0 0 0 0 0 0 + 0.9902 -0.7429 0.1897 N 0 0 0 0 0 0 + 2.2153 -0.1059 0.1481 C 0 0 0 0 0 0 + 2.3151 1.1117 -0.5379 C 0 0 0 0 0 0 + 3.5249 1.8033 -0.5986 C 0 0 0 0 0 0 + 4.6735 1.2642 -0.0171 C 0 0 0 0 0 0 + 4.6002 0.0607 0.6960 C 0 0 0 0 0 0 + 3.3707 -0.6120 0.7682 C 0 0 0 0 0 0 + -4.4499 -0.7892 2.6894 N 0 0 0 0 0 0 + -6.7825 -3.8380 0.1949 N 0 0 0 0 0 0 + -1.5227 -0.6557 2.4000 C 0 0 0 0 0 0 + 5.7687 -0.3671 1.2738 O 0 0 0 0 0 0 + 5.7279 -1.5926 2.0017 C 0 0 0 0 0 0 + 5.8608 1.9537 -0.0854 O 0 0 0 0 0 0 + 6.5797 1.5657 -1.2614 C 0 0 0 0 0 0 + 3.5759 2.9819 -1.2978 O 0 0 0 0 0 0 + 3.3152 4.0801 -0.4163 C 0 0 0 0 0 0 + -0.2761 -3.8892 -0.7432 H 0 0 0 0 0 0 + 1.3666 -2.7850 0.4632 H 0 0 0 0 0 0 + 0.9828 -1.9259 1.9453 H 0 0 0 0 0 0 + 0.2066 -0.3169 -0.3022 H 0 0 0 0 0 0 + 1.4399 1.5342 -1.0280 H 0 0 0 0 0 0 + 3.3011 -1.5490 1.3112 H 0 0 0 0 0 0 + -4.0041 -0.9977 3.5794 H 0 0 0 0 0 0 + -4.1686 0.1306 2.3590 H 0 0 0 0 0 0 + -6.8323 -4.5859 -0.4810 H 0 0 0 0 0 0 + -7.6222 -3.4872 0.6319 H 0 0 0 0 0 0 + -0.4656 -0.3961 2.4855 H 0 0 0 0 0 0 + -1.8450 -0.9448 3.4043 H 0 0 0 0 0 0 + -2.0308 0.2586 2.0800 H 0 0 0 0 0 0 + 6.7333 -1.7819 2.3896 H 0 0 0 0 0 0 + 5.4596 -2.4293 1.3483 H 0 0 0 0 0 0 + 5.0483 -1.5198 2.8571 H 0 0 0 0 0 0 + 7.5239 2.1182 -1.2716 H 0 0 0 0 0 0 + 6.0245 1.8256 -2.1691 H 0 0 0 0 0 0 + 6.8127 0.4953 -1.2502 H 0 0 0 0 0 0 + 3.3555 4.9992 -1.0082 H 0 0 0 0 0 0 + 4.0758 4.1475 0.3690 H 0 0 0 0 0 0 + 2.3156 4.0032 0.0253 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +14-20 + +> <Family> +J.1 + +> <PC_uM> +0.086000 + +> <TG_uM> +0.007400 + +> <RL_uM> +0.002100 + +> <set> +0 + +$$$$ +14-21 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 52 54 0 0 0 0 0 0 0 0999 V2000 + -5.0465 -1.9687 2.2910 N 0 0 0 0 0 0 + -5.2946 -3.1579 1.7637 C 0 0 0 0 0 0 + -4.3847 -3.9059 1.1598 N 0 0 0 0 0 0 + -3.1476 -3.4470 1.0792 C 0 0 0 0 0 0 + -2.7346 -2.2157 1.6017 C 0 0 0 0 0 0 + -3.7914 -1.4999 2.2080 C 0 0 0 0 0 0 + -2.3143 -4.2672 0.4482 N 0 0 0 0 0 0 + -1.0241 -3.9029 0.2836 C 0 0 0 0 0 0 + -0.4775 -2.7154 0.7421 C 0 0 0 0 0 0 + -1.3388 -1.8525 1.4495 C 0 0 0 0 0 0 + 0.9873 -2.4445 0.4570 C 0 0 0 0 0 0 + 1.1928 -1.3026 -0.4506 N 0 0 0 0 0 0 + 2.2433 -0.4076 -0.2701 C 0 0 0 0 0 0 + 2.1652 0.9077 -0.7568 C 0 0 0 0 0 0 + 3.2059 1.8183 -0.5612 C 0 0 0 0 0 0 + 4.3806 1.4215 0.0766 C 0 0 0 0 0 0 + 4.4918 0.1248 0.5898 C 0 0 0 0 0 0 + 3.4261 -0.7713 0.4077 C 0 0 0 0 0 0 + -3.6364 -0.2464 2.7818 N 0 0 0 0 0 0 + -6.5639 -3.6405 1.8468 N 0 0 0 0 0 0 + -0.8060 -0.5631 2.0254 C 0 0 0 0 0 0 + 5.6673 -0.1675 1.2338 O 0 0 0 0 0 0 + 5.8083 -1.4779 1.7782 C 0 0 0 0 0 0 + 5.3998 2.3244 0.2616 O 0 0 0 0 0 0 + 6.2709 2.3134 -0.8750 C 0 0 0 0 0 0 + 3.0706 3.0865 -1.0658 O 0 0 0 0 0 0 + 2.5240 3.9522 -0.0643 C 0 0 0 0 0 0 + 0.3766 -1.2067 -1.6634 C 0 0 0 0 0 0 + -0.4187 -4.6274 -0.2601 H 0 0 0 0 0 0 + 1.4665 -3.3270 0.0146 H 0 0 0 0 0 0 + 1.4716 -2.2942 1.4301 H 0 0 0 0 0 0 + 1.2729 1.2543 -1.2734 H 0 0 0 0 0 0 + 3.5227 -1.7905 0.7696 H 0 0 0 0 0 0 + -3.0741 -0.2301 3.6289 H 0 0 0 0 0 0 + -3.3357 0.4839 2.1411 H 0 0 0 0 0 0 + -6.7852 -4.5450 1.4568 H 0 0 0 0 0 0 + -7.2779 -3.0924 2.3039 H 0 0 0 0 0 0 + -1.0456 -0.4920 3.0899 H 0 0 0 0 0 0 + -1.2145 0.2932 1.4809 H 0 0 0 0 0 0 + 0.2816 -0.4861 1.9795 H 0 0 0 0 0 0 + 6.7882 -1.5333 2.2620 H 0 0 0 0 0 0 + 5.7833 -2.2359 0.9885 H 0 0 0 0 0 0 + 5.0478 -1.6713 2.5419 H 0 0 0 0 0 0 + 7.0937 3.0046 -0.6698 H 0 0 0 0 0 0 + 5.7520 2.6612 -1.7743 H 0 0 0 0 0 0 + 6.6966 1.3177 -1.0414 H 0 0 0 0 0 0 + 2.4221 4.9484 -0.5048 H 0 0 0 0 0 0 + 3.1915 4.0297 0.8007 H 0 0 0 0 0 0 + 1.5298 3.6149 0.2490 H 0 0 0 0 0 0 + -0.4190 -0.4657 -1.5319 H 0 0 0 0 0 0 + -0.0895 -2.1654 -1.9127 H 0 0 0 0 0 0 + 0.9839 -0.9298 -2.5330 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 +M END +> <Name> +14-21 + +> <Family> +J.1 + +> <PC_uM> +0.013000 + +> <TG_uM> +0.000850 + +> <RL_uM> +0.007600 + +> <set> +0 + +$$$$ +14-22 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.7187 -1.2044 1.5970 N 0 0 0 0 0 0 + -4.8028 -2.4774 1.2419 C 0 0 0 0 0 0 + -3.7707 -3.2087 0.8523 N 0 0 0 0 0 0 + -2.5769 -2.6418 0.8177 C 0 0 0 0 0 0 + -2.3325 -1.3106 1.1752 C 0 0 0 0 0 0 + -3.5078 -0.6262 1.5599 C 0 0 0 0 0 0 + -1.6110 -3.4565 0.4069 N 0 0 0 0 0 0 + -0.3470 -2.9900 0.3105 C 0 0 0 0 0 0 + 0.0411 -1.6976 0.6242 C 0 0 0 0 0 0 + -0.9652 -0.8319 1.0986 C 0 0 0 0 0 0 + 1.5005 -1.3235 0.4438 C 0 0 0 0 0 0 + 1.7072 -0.3278 -0.6226 N 0 0 0 0 0 0 + 2.6216 0.7108 -0.4885 C 0 0 0 0 0 0 + 2.5057 1.8867 -1.2501 C 0 0 0 0 0 0 + 3.4131 2.9470 -1.1252 C 0 0 0 0 0 0 + 4.4732 2.8579 -0.2282 C 0 0 0 0 0 0 + 4.6195 1.7033 0.5400 C 0 0 0 0 0 0 + 3.7026 0.6482 0.4068 C 0 0 0 0 0 0 + -3.5263 0.7067 1.9437 N 0 0 0 0 0 0 + -6.0272 -3.0698 1.2778 N 0 0 0 0 0 0 + -0.6144 0.5777 1.5080 C 0 0 0 0 0 0 + 5.9149 1.5075 1.6714 Cl 0 0 0 0 0 0 + 5.5605 4.1958 -0.1171 Cl 0 0 0 0 0 0 + 1.0592 -0.5432 -1.9191 C 0 0 0 0 0 0 + 0.3755 -3.7215 -0.0504 H 0 0 0 0 0 0 + 2.1030 -2.2102 0.2091 H 0 0 0 0 0 0 + 1.8535 -0.9716 1.4208 H 0 0 0 0 0 0 + 1.6827 2.0146 -1.9519 H 0 0 0 0 0 0 + 3.2748 3.8380 -1.7339 H 0 0 0 0 0 0 + 3.8702 -0.2454 1.0035 H 0 0 0 0 0 0 + -3.0629 0.9038 2.8272 H 0 0 0 0 0 0 + -3.2227 1.3632 1.2287 H 0 0 0 0 0 0 + -6.1254 -4.0388 1.0128 H 0 0 0 0 0 0 + -6.8324 -2.5355 1.5698 H 0 0 0 0 0 0 + -0.9723 0.7816 2.5209 H 0 0 0 0 0 0 + -1.0366 1.2952 0.7984 H 0 0 0 0 0 0 + 0.4606 0.7607 1.5506 H 0 0 0 0 0 0 + 0.1920 0.1168 -2.0276 H 0 0 0 0 0 0 + 0.7155 -1.5765 -2.0325 H 0 0 0 0 0 0 + 1.7535 -0.3625 -2.7480 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +14-22 + +> <Family> +J.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.027000 + +> <RL_uM> +0.042000 + +> <set> +0 + +$$$$ +9-13a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -5.1034 -0.3815 0.6001 N 0 0 0 0 0 0 + -5.0297 -1.6531 0.9637 C 0 0 0 0 0 0 + -3.9435 -2.2209 1.4638 N 0 0 0 0 0 0 + -2.8551 -1.4830 1.5994 C 0 0 0 0 0 0 + -2.7763 -0.1330 1.2387 C 0 0 0 0 0 0 + -3.9993 0.3698 0.7392 C 0 0 0 0 0 0 + -1.8237 -2.1432 2.1160 N 0 0 0 0 0 0 + -0.6554 -1.4940 2.3145 C 0 0 0 0 0 0 + -0.4343 -0.1615 2.0094 C 0 0 0 0 0 0 + -1.5059 0.5418 1.4257 C 0 0 0 0 0 0 + 0.9319 0.4178 2.2967 C 0 0 0 0 0 0 + 1.7533 0.3643 1.0997 N 0 0 0 0 0 0 + 3.0916 0.7372 1.0418 C 0 0 0 0 0 0 + 3.7282 1.3082 2.1576 C 0 0 0 0 0 0 + 5.0747 1.6658 2.1297 C 0 0 0 0 0 0 + 5.8263 1.4482 0.9829 C 0 0 0 0 0 0 + 5.2455 0.8640 -0.1479 C 0 0 0 0 0 0 + 3.8717 0.4965 -0.1354 C 0 0 0 0 0 0 + -4.1824 1.6891 0.3513 N 0 0 0 0 0 0 + -6.1394 -2.4268 0.8139 N 0 0 0 0 0 0 + 6.0329 0.6390 -1.2903 C 0 0 0 0 0 0 + 5.4917 0.0541 -2.4326 C 0 0 0 0 0 0 + 4.1562 -0.3189 -2.4440 C 0 0 0 0 0 0 + 3.3608 -0.1027 -1.3144 C 0 0 0 0 0 0 + -1.3223 1.9784 1.0019 C 0 0 0 0 0 0 + 0.1370 -2.1078 2.7416 H 0 0 0 0 0 0 + 1.4045 -0.1601 3.1013 H 0 0 0 0 0 0 + 0.8361 1.4424 2.6736 H 0 0 0 0 0 0 + 1.2682 0.1467 0.2350 H 0 0 0 0 0 0 + 3.1815 1.5003 3.0787 H 0 0 0 0 0 0 + 5.5357 2.1157 3.0072 H 0 0 0 0 0 0 + 6.8780 1.7343 0.9844 H 0 0 0 0 0 0 + -4.0644 2.3731 1.0954 H 0 0 0 0 0 0 + -3.6595 1.9701 -0.4744 H 0 0 0 0 0 0 + -6.1072 -3.4040 1.0652 H 0 0 0 0 0 0 + -6.9790 -2.0284 0.4193 H 0 0 0 0 0 0 + 7.0869 0.9184 -1.2989 H 0 0 0 0 0 0 + 6.1154 -0.1138 -3.3084 H 0 0 0 0 0 0 + 3.7253 -0.7810 -3.3303 H 0 0 0 0 0 0 + 2.3227 -0.4226 -1.3741 H 0 0 0 0 0 0 + -1.9408 2.6387 1.6164 H 0 0 0 0 0 0 + -1.5687 2.0936 -0.0577 H 0 0 0 0 0 0 + -0.2933 2.3312 1.0960 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +9-13a + +> <Family> +J.1 + +> <PC_uM> +0.220000 + +> <TG_uM> +0.240000 + +> <RL_uM> +0.110000 + +> <set> +0 + +$$$$ +9-13b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.8208 -0.6191 0.4579 N 0 0 0 0 0 0 + -4.7524 -1.9063 0.1548 C 0 0 0 0 0 0 + -3.6371 -2.5283 -0.1929 N 0 0 0 0 0 0 + -2.5166 -1.8283 -0.2410 C 0 0 0 0 0 0 + -2.4337 -0.4626 0.0551 C 0 0 0 0 0 0 + -3.6843 0.0936 0.4085 C 0 0 0 0 0 0 + -1.4565 -2.5439 -0.6003 N 0 0 0 0 0 0 + -0.2512 -1.9420 -0.6902 C 0 0 0 0 0 0 + -0.0202 -0.5999 -0.4345 C 0 0 0 0 0 0 + -1.1312 0.1708 -0.0385 C 0 0 0 0 0 0 + 1.3922 -0.0834 -0.5752 C 0 0 0 0 0 0 + 2.2506 -0.0585 1.0418 S 0 0 0 0 0 0 + 3.7364 0.8173 0.5869 C 0 0 0 0 0 0 + 4.5825 0.3539 -0.4258 C 0 0 0 0 0 0 + 5.7463 1.0561 -0.7494 C 0 0 0 0 0 0 + 6.0754 2.2203 -0.0576 C 0 0 0 0 0 0 + 5.2442 2.6809 0.9616 C 0 0 0 0 0 0 + 4.0805 1.9792 1.2858 C 0 0 0 0 0 0 + -3.8621 1.4290 0.7394 N 0 0 0 0 0 0 + -5.9006 -2.6347 0.2032 N 0 0 0 0 0 0 + -0.9630 1.6363 0.2822 C 0 0 0 0 0 0 + 0.5616 -2.6041 -0.9878 H 0 0 0 0 0 0 + 1.3951 0.9110 -1.0336 H 0 0 0 0 0 0 + 1.9532 -0.7291 -1.2610 H 0 0 0 0 0 0 + 4.3560 -0.5612 -0.9693 H 0 0 0 0 0 0 + 6.3989 0.6904 -1.5404 H 0 0 0 0 0 0 + 6.9829 2.7663 -0.3098 H 0 0 0 0 0 0 + 5.5020 3.5872 1.5068 H 0 0 0 0 0 0 + 3.4453 2.3542 2.0870 H 0 0 0 0 0 0 + -3.3991 1.7232 1.5958 H 0 0 0 0 0 0 + -3.6685 2.0859 -0.0125 H 0 0 0 0 0 0 + -5.8824 -3.6186 -0.0218 H 0 0 0 0 0 0 + -6.7661 -2.1861 0.4651 H 0 0 0 0 0 0 + -1.2751 1.8373 1.3111 H 0 0 0 0 0 0 + -1.5378 2.2459 -0.4209 H 0 0 0 0 0 0 + 0.0689 1.9852 0.2152 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 26 1 0 0 0 + 16 17 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 +M END +> <Name> +9-13b + +> <Family> +J.1 + +> <PC_uM> +0.440000 + +> <TG_uM> +0.034000 + +> <RL_uM> +0.430000 + +> <set> +1 + +$$$$ +9-13c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 45 0 0 0 0 0 0 0 0999 V2000 + -5.1609 -0.8163 1.7901 N 0 0 0 0 0 0 + -5.1240 -1.9328 1.0788 C 0 0 0 0 0 0 + -4.0611 -2.3506 0.4094 N 0 0 0 0 0 0 + -2.9635 -1.6148 0.4510 C 0 0 0 0 0 0 + -2.8517 -0.4155 1.1646 C 0 0 0 0 0 0 + -4.0476 -0.0674 1.8325 C 0 0 0 0 0 0 + -1.9570 -2.1188 -0.2545 N 0 0 0 0 0 0 + -0.7802 -1.4578 -0.2949 C 0 0 0 0 0 0 + -0.5266 -0.2614 0.3560 C 0 0 0 0 0 0 + -1.5783 0.2792 1.1223 C 0 0 0 0 0 0 + 0.8481 0.3466 0.2167 C 0 0 0 0 0 0 + 1.9255 -0.1246 1.6174 S 0 0 0 0 0 0 + 3.3529 0.8899 1.2090 C 0 0 0 0 0 0 + 3.4456 2.1249 1.8682 C 0 0 0 0 0 0 + 4.5143 2.9790 1.6192 C 0 0 0 0 0 0 + 5.5034 2.6048 0.7134 C 0 0 0 0 0 0 + 5.4427 1.3720 0.0464 C 0 0 0 0 0 0 + 4.3598 0.4867 0.2864 C 0 0 0 0 0 0 + -4.1898 1.0794 2.6000 N 0 0 0 0 0 0 + -6.2487 -2.6970 1.0333 N 0 0 0 0 0 0 + 6.4574 1.0158 -0.8574 C 0 0 0 0 0 0 + 6.4250 -0.2036 -1.5313 C 0 0 0 0 0 0 + 5.3761 -1.0849 -1.3096 C 0 0 0 0 0 0 + 4.3593 -0.7463 -0.4133 C 0 0 0 0 0 0 + -1.3779 1.5662 1.8863 C 0 0 0 0 0 0 + -0.0117 -1.9442 -0.8954 H 0 0 0 0 0 0 + 0.7811 1.4355 0.1254 H 0 0 0 0 0 0 + 1.3138 0.0017 -0.7142 H 0 0 0 0 0 0 + 2.6831 2.4349 2.5814 H 0 0 0 0 0 0 + 4.5786 3.9372 2.1317 H 0 0 0 0 0 0 + 6.3321 3.2900 0.5336 H 0 0 0 0 0 0 + -3.6262 1.1015 3.4460 H 0 0 0 0 0 0 + -4.0948 1.9525 2.0870 H 0 0 0 0 0 0 + -6.2542 -3.5549 0.5012 H 0 0 0 0 0 0 + -7.0741 -2.3985 1.5323 H 0 0 0 0 0 0 + 7.2915 1.6922 -1.0456 H 0 0 0 0 0 0 + 7.2206 -0.4636 -2.2275 H 0 0 0 0 0 0 + 5.3447 -2.0394 -1.8317 H 0 0 0 0 0 0 + 3.5588 -1.4701 -0.2674 H 0 0 0 0 0 0 + -1.5638 1.4063 2.9521 H 0 0 0 0 0 0 + -2.0358 2.3468 1.4926 H 0 0 0 0 0 0 + -0.3621 1.9612 1.8241 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 2 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 22 37 1 0 0 0 + 23 24 2 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 + 25 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 +M END +> <Name> +9-13c + +> <Family> +J.1 + +> <PC_uM> +0.290000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.550000 + +> <set> +0 + +$$$$ +9-13d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.8790 -1.1099 -0.1846 N 0 0 0 0 0 0 + -4.8076 -2.3756 -0.5672 C 0 0 0 0 0 0 + -3.6904 -2.9727 -0.9511 N 0 0 0 0 0 0 + -2.5712 -2.2690 -0.9536 C 0 0 0 0 0 0 + -2.4914 -0.9242 -0.5728 C 0 0 0 0 0 0 + -3.7437 -0.3936 -0.1873 C 0 0 0 0 0 0 + -1.5090 -2.9587 -1.3548 N 0 0 0 0 0 0 + -0.3044 -2.3506 -1.4031 C 0 0 0 0 0 0 + -0.0762 -1.0269 -1.0628 C 0 0 0 0 0 0 + -1.1900 -0.2840 -0.6239 C 0 0 0 0 0 0 + 1.3364 -0.5015 -1.1637 C 0 0 0 0 0 0 + 2.1832 -0.5691 0.4584 S 0 0 0 0 0 0 + 3.6872 0.3004 0.0531 C 0 0 0 0 0 0 + 4.5428 -0.1497 -0.9560 C 0 0 0 0 0 0 + 5.7242 0.5391 -1.2358 C 0 0 0 0 0 0 + 6.0596 1.6797 -0.5065 C 0 0 0 0 0 0 + 5.2134 2.1450 0.5058 C 0 0 0 0 0 0 + 4.0356 1.4383 0.7905 C 0 0 0 0 0 0 + -3.9249 0.9182 0.2257 N 0 0 0 0 0 0 + -5.9544 -3.1077 -0.5658 N 0 0 0 0 0 0 + 5.5927 3.3482 1.3191 C 0 0 0 0 0 0 + -1.0255 1.1591 -0.2125 C 0 0 0 0 0 0 + 0.5104 -2.9915 -1.7390 H 0 0 0 0 0 0 + 1.3415 0.5179 -1.5631 H 0 0 0 0 0 0 + 1.9030 -1.1057 -1.8819 H 0 0 0 0 0 0 + 4.3118 -1.0464 -1.5275 H 0 0 0 0 0 0 + 6.3889 0.1807 -2.0200 H 0 0 0 0 0 0 + 6.9895 2.2010 -0.7315 H 0 0 0 0 0 0 + 3.3853 1.7854 1.5930 H 0 0 0 0 0 0 + -3.4617 1.1604 1.0979 H 0 0 0 0 0 0 + -3.7350 1.6209 -0.4846 H 0 0 0 0 0 0 + -5.9337 -4.0761 -0.8494 H 0 0 0 0 0 0 + -6.8206 -2.6780 -0.2761 H 0 0 0 0 0 0 + 6.1858 3.0412 2.1861 H 0 0 0 0 0 0 + 4.7017 3.8800 1.6691 H 0 0 0 0 0 0 + 6.1782 4.0547 0.7214 H 0 0 0 0 0 0 + -1.3362 1.2941 0.8275 H 0 0 0 0 0 0 + -1.6034 1.8096 -0.8752 H 0 0 0 0 0 0 + 0.0052 1.5148 -0.2602 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +9-13d + +> <Family> +J.1 + +> <PC_uM> +0.170000 + +> <TG_uM> +0.065000 + +> <RL_uM> +0.330000 + +> <set> +0 + +$$$$ +9-13e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.3021 -1.3207 0.4527 N 0 0 0 0 0 0 + -5.2150 -2.5954 0.1047 C 0 0 0 0 0 0 + -4.0909 -3.1884 -0.2646 N 0 0 0 0 0 0 + -2.9808 -2.4708 -0.2885 C 0 0 0 0 0 0 + -2.9180 -1.1149 0.0547 C 0 0 0 0 0 0 + -4.1762 -0.5902 0.4283 C 0 0 0 0 0 0 + -1.9104 -3.1577 -0.6723 N 0 0 0 0 0 0 + -0.7139 -2.5353 -0.7404 C 0 0 0 0 0 0 + -0.5027 -1.1996 -0.4385 C 0 0 0 0 0 0 + -1.6251 -0.4594 -0.0172 C 0 0 0 0 0 0 + 0.9022 -0.6580 -0.5599 C 0 0 0 0 0 0 + 1.7593 -0.6766 1.0580 S 0 0 0 0 0 0 + 3.2307 0.2399 0.6384 C 0 0 0 0 0 0 + 4.0819 -0.1649 -0.3934 C 0 0 0 0 0 0 + 5.2353 0.5687 -0.6885 C 0 0 0 0 0 0 + 5.5637 1.7063 0.0569 C 0 0 0 0 0 0 + 4.7099 2.1109 1.0885 C 0 0 0 0 0 0 + 3.5570 1.3769 1.3831 C 0 0 0 0 0 0 + -4.3738 0.7300 0.8057 N 0 0 0 0 0 0 + -6.3525 -3.3416 0.1280 N 0 0 0 0 0 0 + 6.7840 2.5123 -0.2804 C 0 0 0 0 0 0 + -1.4785 0.9963 0.3549 C 0 0 0 0 0 0 + 0.1087 -3.1750 -1.0596 H 0 0 0 0 0 0 + 0.8910 0.3514 -0.9838 H 0 0 0 0 0 0 + 1.4729 -1.2716 -1.2667 H 0 0 0 0 0 0 + 3.8677 -1.0575 -0.9778 H 0 0 0 0 0 0 + 5.8790 0.2396 -1.5036 H 0 0 0 0 0 0 + 4.9365 3.0010 1.6745 H 0 0 0 0 0 0 + 2.9151 1.7103 2.1970 H 0 0 0 0 0 0 + -3.9113 1.0024 1.6695 H 0 0 0 0 0 0 + -4.1951 1.4154 0.0759 H 0 0 0 0 0 0 + -6.3202 -4.3169 -0.1302 H 0 0 0 0 0 0 + -7.2238 -2.9154 0.4075 H 0 0 0 0 0 0 + 6.5301 3.2881 -1.0092 H 0 0 0 0 0 0 + 7.5694 1.8751 -0.7003 H 0 0 0 0 0 0 + 7.1966 2.9884 0.6154 H 0 0 0 0 0 0 + -1.7866 1.1546 1.3924 H 0 0 0 0 0 0 + -2.0679 1.6214 -0.3220 H 0 0 0 0 0 0 + -0.4530 1.3646 0.2932 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +9-13e + +> <Family> +J.1 + +> <PC_uM> +0.530000 + +> <TG_uM> +0.057000 + +> <RL_uM> +0.500000 + +> <set> +0 + +$$$$ +9-13f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.9104 -1.4861 -0.1244 N 0 0 0 0 0 0 + -4.8247 -2.7576 -0.4831 C 0 0 0 0 0 0 + -3.7015 -3.3479 -0.8595 N 0 0 0 0 0 0 + -2.5914 -2.6305 -0.8806 C 0 0 0 0 0 0 + -2.5279 -1.2766 -0.5311 C 0 0 0 0 0 0 + -3.7846 -0.7551 -0.1475 C 0 0 0 0 0 0 + -1.5216 -3.3164 -1.2678 N 0 0 0 0 0 0 + -0.3243 -2.6951 -1.3308 C 0 0 0 0 0 0 + -0.1124 -1.3606 -1.0245 C 0 0 0 0 0 0 + -1.2355 -0.6202 -0.6053 C 0 0 0 0 0 0 + 1.2938 -0.8213 -1.1385 C 0 0 0 0 0 0 + 2.1314 -0.8105 0.4896 S 0 0 0 0 0 0 + 3.6373 0.0381 0.0435 C 0 0 0 0 0 0 + 4.5284 -0.5119 -0.8822 C 0 0 0 0 0 0 + 5.7064 0.1608 -1.2033 C 0 0 0 0 0 0 + 5.9985 1.3813 -0.5946 C 0 0 0 0 0 0 + 5.1215 1.9372 0.3403 C 0 0 0 0 0 0 + 3.9425 1.2597 0.6606 C 0 0 0 0 0 0 + -3.9804 0.5611 0.2445 N 0 0 0 0 0 0 + -5.9620 -3.5041 -0.4627 N 0 0 0 0 0 0 + 5.5292 3.1336 0.8644 O 0 0 0 0 0 0 + 4.6594 3.7506 1.8123 C 0 0 0 0 0 0 + -1.0904 0.8368 -0.2371 C 0 0 0 0 0 0 + 0.4981 -3.3348 -1.6497 H 0 0 0 0 0 0 + 1.2880 0.1808 -1.5797 H 0 0 0 0 0 0 + 1.8745 -1.4463 -1.8271 H 0 0 0 0 0 0 + 4.3225 -1.4692 -1.3571 H 0 0 0 0 0 0 + 6.3994 -0.2672 -1.9254 H 0 0 0 0 0 0 + 6.9212 1.8991 -0.8521 H 0 0 0 0 0 0 + 3.2427 1.6651 1.3864 H 0 0 0 0 0 0 + -3.5113 0.8250 1.1076 H 0 0 0 0 0 0 + -3.8084 1.2544 -0.4794 H 0 0 0 0 0 0 + -5.9309 -4.4761 -0.7332 H 0 0 0 0 0 0 + -6.8325 -3.0810 -0.1760 H 0 0 0 0 0 0 + 5.1222 4.6919 2.1243 H 0 0 0 0 0 0 + 4.5414 3.1248 2.7030 H 0 0 0 0 0 0 + 3.6906 3.9882 1.3607 H 0 0 0 0 0 0 + -1.3797 0.9941 0.8058 H 0 0 0 0 0 0 + -1.6963 1.4578 -0.9030 H 0 0 0 0 0 0 + -0.0690 1.2118 -0.3226 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +9-13f + +> <Family> +J.1 + +> <PC_uM> +0.340000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.600000 + +> <set> +0 + +$$$$ +9-13g + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -5.5333 -1.7269 0.3802 N 0 0 0 0 0 0 + -5.3549 -3.0141 0.1254 C 0 0 0 0 0 0 + -4.1696 -3.5821 -0.0308 N 0 0 0 0 0 0 + -3.0915 -2.8240 0.0725 C 0 0 0 0 0 0 + -3.1236 -1.4497 0.3378 C 0 0 0 0 0 0 + -4.4398 -0.9557 0.4859 C 0 0 0 0 0 0 + -1.9540 -3.4885 -0.0997 N 0 0 0 0 0 0 + -0.7805 -2.8258 -0.0143 C 0 0 0 0 0 0 + -0.6585 -1.4711 0.2499 C 0 0 0 0 0 0 + -1.8557 -0.7485 0.4227 C 0 0 0 0 0 0 + 0.7310 -0.8813 0.3085 C 0 0 0 0 0 0 + 1.1944 -0.1168 -1.2891 S 0 0 0 0 0 0 + 2.7270 0.6638 -0.8206 C 0 0 0 0 0 0 + 2.8733 2.0422 -1.0008 C 0 0 0 0 0 0 + 4.0693 2.6857 -0.6565 C 0 0 0 0 0 0 + 5.1351 1.9528 -0.1359 C 0 0 0 0 0 0 + 4.9936 0.5734 0.0325 C 0 0 0 0 0 0 + 3.7999 -0.0700 -0.3109 C 0 0 0 0 0 0 + -4.7330 0.3733 0.7544 N 0 0 0 0 0 0 + -6.4593 -3.8017 0.0185 N 0 0 0 0 0 0 + 6.3502 2.4559 0.2381 O 0 0 0 0 0 0 + 6.5409 3.8605 0.0739 C 0 0 0 0 0 0 + -1.8140 0.7361 0.6933 C 0 0 0 0 0 0 + 0.1002 -3.4479 -0.1722 H 0 0 0 0 0 0 + 1.4558 -1.6695 0.5436 H 0 0 0 0 0 0 + 0.8065 -0.1548 1.1242 H 0 0 0 0 0 0 + 2.0568 2.6369 -1.4082 H 0 0 0 0 0 0 + 4.1290 3.7597 -0.8111 H 0 0 0 0 0 0 + 5.8192 -0.0144 0.4308 H 0 0 0 0 0 0 + 3.7310 -1.1482 -0.1818 H 0 0 0 0 0 0 + -4.4004 0.7121 1.6538 H 0 0 0 0 0 0 + -4.4823 1.0248 0.0148 H 0 0 0 0 0 0 + -6.3581 -4.7875 -0.1731 H 0 0 0 0 0 0 + -7.3758 -3.3948 0.1353 H 0 0 0 0 0 0 + 7.5532 4.1004 0.4129 H 0 0 0 0 0 0 + 5.8379 4.4276 0.6929 H 0 0 0 0 0 0 + 6.4646 4.1471 -0.9802 H 0 0 0 0 0 0 + -0.8053 1.1524 0.7048 H 0 0 0 0 0 0 + -2.2439 0.9539 1.6752 H 0 0 0 0 0 0 + -2.3492 1.2792 -0.0910 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +9-13g + +> <Family> +J.1 + +> <PC_uM> +0.560000 + +> <TG_uM> +0.063000 + +> <RL_uM> +0.520000 + +> <set> +0 + +$$$$ +9-13h + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.7541 -1.5763 -0.0311 N 0 0 0 0 0 0 + -5.6333 -2.8386 -0.4123 C 0 0 0 0 0 0 + -4.4965 -3.3880 -0.8094 N 0 0 0 0 0 0 + -3.4087 -2.6368 -0.8279 C 0 0 0 0 0 0 + -3.3822 -1.2887 -0.4514 C 0 0 0 0 0 0 + -4.6509 -0.8117 -0.0499 C 0 0 0 0 0 0 + -2.3229 -3.2813 -1.2408 N 0 0 0 0 0 0 + -1.1461 -2.6221 -1.3051 C 0 0 0 0 0 0 + -0.9710 -1.2888 -0.9714 C 0 0 0 0 0 0 + -2.1104 -0.5928 -0.5215 C 0 0 0 0 0 0 + 0.4163 -0.7037 -1.0905 C 0 0 0 0 0 0 + 1.2819 -0.7230 0.5227 S 0 0 0 0 0 0 + 2.7529 0.1877 0.0862 C 0 0 0 0 0 0 + 3.6326 -0.2820 -0.8897 C 0 0 0 0 0 0 + 4.7897 0.4365 -1.2051 C 0 0 0 0 0 0 + 5.0822 1.6307 -0.5407 C 0 0 0 0 0 0 + 4.2024 2.1054 0.4536 C 0 0 0 0 0 0 + 3.0467 1.3769 0.7631 C 0 0 0 0 0 0 + -4.8828 0.4919 0.3638 N 0 0 0 0 0 0 + -6.7476 -3.6192 -0.3946 N 0 0 0 0 0 0 + 6.1922 2.4030 -0.7815 O 0 0 0 0 0 0 + 7.1056 1.9430 -1.7754 C 0 0 0 0 0 0 + 4.5650 3.2839 1.0612 O 0 0 0 0 0 0 + 3.6915 3.8019 2.0622 C 0 0 0 0 0 0 + -2.0036 0.8578 -0.1173 C 0 0 0 0 0 0 + -0.3084 -3.2289 -1.6487 H 0 0 0 0 0 0 + 0.3731 0.3126 -1.4958 H 0 0 0 0 0 0 + 1.0018 -1.2867 -1.8110 H 0 0 0 0 0 0 + 3.4394 -1.2170 -1.4129 H 0 0 0 0 0 0 + 5.4409 0.0285 -1.9733 H 0 0 0 0 0 0 + 2.3563 1.7191 1.5291 H 0 0 0 0 0 0 + -4.4170 0.7563 1.2283 H 0 0 0 0 0 0 + -4.7347 1.2007 -0.3505 H 0 0 0 0 0 0 + -6.6895 -4.5862 -0.6784 H 0 0 0 0 0 0 + -7.6280 -3.2261 -0.0955 H 0 0 0 0 0 0 + 7.9237 2.6672 -1.8351 H 0 0 0 0 0 0 + 6.6270 1.8986 -2.7591 H 0 0 0 0 0 0 + 7.5364 0.9758 -1.4965 H 0 0 0 0 0 0 + 4.1241 4.7379 2.4285 H 0 0 0 0 0 0 + 3.6156 3.1152 2.9114 H 0 0 0 0 0 0 + 2.7059 4.0316 1.6444 H 0 0 0 0 0 0 + -2.3001 0.9822 0.9282 H 0 0 0 0 0 0 + -2.6231 1.4792 -0.7703 H 0 0 0 0 0 0 + -0.9916 1.2603 -0.1869 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +9-13h + +> <Family> +J.1 + +> <PC_uM> +0.150000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.180000 + +> <set> +0 + +$$$$ +9-13i + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.8238 -0.7859 0.2585 N 0 0 0 0 0 0 + -4.7513 -2.0639 -0.0805 C 0 0 0 0 0 0 + -3.6343 -2.6715 -0.4480 N 0 0 0 0 0 0 + -2.5166 -1.9661 -0.4792 C 0 0 0 0 0 0 + -2.4386 -0.6087 -0.1453 C 0 0 0 0 0 0 + -3.6904 -0.0676 0.2261 C 0 0 0 0 0 0 + -1.4544 -2.6669 -0.8610 N 0 0 0 0 0 0 + -0.2516 -2.0577 -0.9359 C 0 0 0 0 0 0 + -0.0253 -0.7227 -0.6420 C 0 0 0 0 0 0 + -1.1390 0.0324 -0.2237 C 0 0 0 0 0 0 + 1.3844 -0.1965 -0.7705 C 0 0 0 0 0 0 + 2.2408 -0.1950 0.8478 S 0 0 0 0 0 0 + 3.7338 0.6707 0.3957 C 0 0 0 0 0 0 + 4.6000 0.1674 -0.5814 C 0 0 0 0 0 0 + 5.7695 0.8565 -0.9111 C 0 0 0 0 0 0 + 6.0835 2.0487 -0.2600 C 0 0 0 0 0 0 + 5.2284 2.5434 0.7226 C 0 0 0 0 0 0 + 4.0590 1.8595 1.0564 C 0 0 0 0 0 0 + -3.8732 1.2576 0.5934 N 0 0 0 0 0 0 + -5.8969 -2.7974 -0.0503 N 0 0 0 0 0 0 + 5.6197 4.0121 1.5326 Cl 0 0 0 0 0 0 + -0.9763 1.4897 0.1355 C 0 0 0 0 0 0 + 0.5632 -2.7075 -1.2539 H 0 0 0 0 0 0 + 1.3818 0.8063 -1.2102 H 0 0 0 0 0 0 + 1.9510 -0.8255 -1.4672 H 0 0 0 0 0 0 + 4.3825 -0.7693 -1.0916 H 0 0 0 0 0 0 + 6.4379 0.4604 -1.6734 H 0 0 0 0 0 0 + 6.9962 2.5796 -0.5208 H 0 0 0 0 0 0 + 3.4033 2.2573 1.8274 H 0 0 0 0 0 0 + -3.4096 1.5303 1.4565 H 0 0 0 0 0 0 + -3.6845 1.9356 -0.1407 H 0 0 0 0 0 0 + -5.8766 -3.7737 -0.3057 H 0 0 0 0 0 0 + -6.7634 -2.3589 0.2253 H 0 0 0 0 0 0 + -1.2877 1.6623 1.1697 H 0 0 0 0 0 0 + -1.5545 2.1151 -0.5510 H 0 0 0 0 0 0 + 0.0539 1.8445 0.0761 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +9-13i + +> <Family> +J.1 + +> <PC_uM> +0.068000 + +> <TG_uM> +0.090000 + +> <RL_uM> +0.190000 + +> <set> +0 + +$$$$ +9-13j + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -5.0416 -0.9023 0.4691 N 0 0 0 0 0 0 + -4.9462 -2.1768 0.1234 C 0 0 0 0 0 0 + -3.8202 -2.7611 -0.2538 N 0 0 0 0 0 0 + -2.7164 -2.0345 -0.2862 C 0 0 0 0 0 0 + -2.6621 -0.6778 0.0551 C 0 0 0 0 0 0 + -3.9221 -0.1623 0.4350 C 0 0 0 0 0 0 + -1.6433 -2.7135 -0.6757 N 0 0 0 0 0 0 + -0.4520 -2.0825 -0.7491 C 0 0 0 0 0 0 + -0.2487 -0.7453 -0.4480 C 0 0 0 0 0 0 + -1.3749 -0.0124 -0.0240 C 0 0 0 0 0 0 + 1.1530 -0.1964 -0.5709 C 0 0 0 0 0 0 + 2.0090 -0.2054 1.0474 S 0 0 0 0 0 0 + 3.5217 0.6196 0.5906 C 0 0 0 0 0 0 + 4.3999 0.0657 -0.3474 C 0 0 0 0 0 0 + 5.5913 0.7220 -0.6729 C 0 0 0 0 0 0 + 5.9089 1.9301 -0.0558 C 0 0 0 0 0 0 + 5.0457 2.4857 0.8858 C 0 0 0 0 0 0 + 3.8556 1.8280 1.2115 C 0 0 0 0 0 0 + -4.1280 1.1568 0.8117 N 0 0 0 0 0 0 + -6.0762 -2.9339 0.1598 N 0 0 0 0 0 0 + 7.3774 2.7351 -0.4526 Cl 0 0 0 0 0 0 + -1.2384 1.4455 0.3430 C 0 0 0 0 0 0 + 0.3740 -2.7160 -1.0717 H 0 0 0 0 0 0 + 1.1379 0.8122 -0.9966 H 0 0 0 0 0 0 + 1.7264 -0.8087 -1.2766 H 0 0 0 0 0 0 + 4.1767 -0.8845 -0.8287 H 0 0 0 0 0 0 + 6.2645 0.2796 -1.4036 H 0 0 0 0 0 0 + 5.2895 3.4265 1.3740 H 0 0 0 0 0 0 + 3.1942 2.2728 1.9532 H 0 0 0 0 0 0 + -3.6649 1.4330 1.6742 H 0 0 0 0 0 0 + -3.9574 1.8430 0.0807 H 0 0 0 0 0 0 + -6.0353 -3.9105 -0.0924 H 0 0 0 0 0 0 + -6.9483 -2.5164 0.4496 H 0 0 0 0 0 0 + -1.5430 1.6051 1.3814 H 0 0 0 0 0 0 + -1.8365 2.0631 -0.3332 H 0 0 0 0 0 0 + -0.2159 1.8212 0.2742 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 20 33 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +9-13j + +> <Family> +J.1 + +> <PC_uM> +0.360000 + +> <TG_uM> +0.090000 + +> <RL_uM> +0.370000 + +> <set> +0 + +$$$$ +9-13k + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -5.2472 -0.5436 -0.1384 N 0 0 0 0 0 0 + -4.9470 -1.8322 -0.0875 C 0 0 0 0 0 0 + -3.7213 -2.3017 0.0821 N 0 0 0 0 0 0 + -2.7310 -1.4367 0.2204 C 0 0 0 0 0 0 + -2.8978 -0.0471 0.2113 C 0 0 0 0 0 0 + -4.2419 0.3357 -0.0037 C 0 0 0 0 0 0 + -1.5421 -2.0075 0.3740 N 0 0 0 0 0 0 + -0.4442 -1.2275 0.4870 C 0 0 0 0 0 0 + -0.4508 0.1593 0.4710 C 0 0 0 0 0 0 + -1.7163 0.7761 0.4023 C 0 0 0 0 0 0 + 0.8693 0.8922 0.6005 C 0 0 0 0 0 0 + 1.8773 0.3170 -0.2824 N 0 0 0 0 0 0 + 3.2197 0.6429 -0.2423 C 0 0 0 0 0 0 + 4.0846 0.0502 -1.1747 C 0 0 0 0 0 0 + 5.4605 0.3071 -1.1637 C 0 0 0 0 0 0 + 5.9938 1.1583 -0.2034 C 0 0 0 0 0 0 + 5.1618 1.7466 0.7428 C 0 0 0 0 0 0 + 3.7857 1.4831 0.7242 C 0 0 0 0 0 0 + -4.6576 1.6561 -0.0893 N 0 0 0 0 0 0 + -5.9614 -2.7289 -0.2221 N 0 0 0 0 0 0 + 7.6839 1.4793 -0.1812 Cl 0 0 0 0 0 0 + -1.8342 2.2767 0.5157 C 0 0 0 0 0 0 + 0.4900 -1.7791 0.5933 H 0 0 0 0 0 0 + 1.1781 0.8261 1.6505 H 0 0 0 0 0 0 + 0.7753 1.9461 0.3302 H 0 0 0 0 0 0 + 1.5327 -0.1291 -1.1322 H 0 0 0 0 0 0 + 3.6898 -0.6277 -1.9307 H 0 0 0 0 0 0 + 6.1001 -0.1654 -1.9052 H 0 0 0 0 0 0 + 5.5686 2.4100 1.5027 H 0 0 0 0 0 0 + 3.1713 1.9603 1.4843 H 0 0 0 0 0 0 + -4.6464 2.1672 0.7898 H 0 0 0 0 0 0 + -4.2137 2.2003 -0.8251 H 0 0 0 0 0 0 + -5.7660 -3.7186 -0.1904 H 0 0 0 0 0 0 + -6.9058 -2.3981 -0.3555 H 0 0 0 0 0 0 + -2.6469 2.5513 1.1927 H 0 0 0 0 0 0 + -1.9897 2.7230 -0.4705 H 0 0 0 0 0 0 + -0.9556 2.7413 0.9685 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +9-13k + +> <Family> +J.1 + +> <PC_uM> +0.110000 + +> <TG_uM> +0.032000 + +> <RL_uM> +0.072000 + +> <set> +1 + +$$$$ +9-13l + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.6897 -2.4902 1.2806 N 0 0 0 0 0 0 + -4.5021 -3.7846 1.0733 C 0 0 0 0 0 0 + -3.3132 -4.3484 0.9291 N 0 0 0 0 0 0 + -2.2409 -3.5776 0.9919 C 0 0 0 0 0 0 + -2.2837 -2.1936 1.2004 C 0 0 0 0 0 0 + -3.6022 -1.7060 1.3463 C 0 0 0 0 0 0 + -1.0988 -4.2390 0.8376 N 0 0 0 0 0 0 + 0.0696 -3.5627 0.8900 C 0 0 0 0 0 0 + 0.1800 -2.1983 1.1013 C 0 0 0 0 0 0 + -1.0226 -1.4778 1.2410 C 0 0 0 0 0 0 + 1.5651 -1.5937 1.1355 C 0 0 0 0 0 0 + 1.8874 -1.0320 -0.1715 N 0 0 0 0 0 0 + 3.0954 -0.3528 -0.3267 C 0 0 0 0 0 0 + 3.0496 1.0376 -0.5339 C 0 0 0 0 0 0 + 4.2106 1.8136 -0.6211 C 0 0 0 0 0 0 + 5.4483 1.1953 -0.4902 C 0 0 0 0 0 0 + 5.5167 -0.1850 -0.2859 C 0 0 0 0 0 0 + 4.3526 -0.9717 -0.2157 C 0 0 0 0 0 0 + -3.9039 -0.3707 1.5710 N 0 0 0 0 0 0 + -5.6002 -4.5850 1.0056 N 0 0 0 0 0 0 + 4.5197 -2.4563 -0.0313 C 0 0 0 0 0 0 + 3.9966 3.1496 -0.8236 O 0 0 0 0 0 0 + 5.1550 3.9766 -0.9250 C 0 0 0 0 0 0 + -0.9886 0.0189 1.4349 C 0 0 0 0 0 0 + 0.9561 -4.1805 0.7495 H 0 0 0 0 0 0 + 2.2835 -2.3691 1.4211 H 0 0 0 0 0 0 + 1.6277 -0.8330 1.9226 H 0 0 0 0 0 0 + 1.0909 -0.6172 -0.6553 H 0 0 0 0 0 0 + 2.0830 1.5338 -0.6147 H 0 0 0 0 0 0 + 6.3813 1.7495 -0.5425 H 0 0 0 0 0 0 + 6.4975 -0.6517 -0.1911 H 0 0 0 0 0 0 + -3.5508 0.0066 2.4469 H 0 0 0 0 0 0 + -3.6812 0.2539 0.8000 H 0 0 0 0 0 0 + -5.4918 -5.5763 0.8493 H 0 0 0 0 0 0 + -6.5195 -4.1818 1.1131 H 0 0 0 0 0 0 + 5.4432 -2.8048 -0.5069 H 0 0 0 0 0 0 + 3.7011 -3.0127 -0.4986 H 0 0 0 0 0 0 + 4.5659 -2.7010 1.0340 H 0 0 0 0 0 0 + 4.8165 5.0037 -1.0920 H 0 0 0 0 0 0 + 5.7731 3.6852 -1.7805 H 0 0 0 0 0 0 + 5.7311 3.9618 0.0060 H 0 0 0 0 0 0 + -1.3756 0.2821 2.4235 H 0 0 0 0 0 0 + -1.5654 0.5163 0.6499 H 0 0 0 0 0 0 + 0.0147 0.4446 1.3697 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 21 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +9-13l + +> <Family> +J.1 + +> <PC_uM> +0.038000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.150000 + +> <set> +1 + +$$$$ +9-13m + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.1076 -0.4007 0.5324 N 0 0 0 0 0 0 + -4.8563 -1.6135 1.0009 C 0 0 0 0 0 0 + -3.6416 -2.0730 1.2565 N 0 0 0 0 0 0 + -2.6099 -1.2749 1.0395 C 0 0 0 0 0 0 + -2.7214 0.0348 0.5608 C 0 0 0 0 0 0 + -4.0608 0.4091 0.3080 C 0 0 0 0 0 0 + -1.4369 -1.8287 1.3229 N 0 0 0 0 0 0 + -0.3020 -1.1216 1.1173 C 0 0 0 0 0 0 + -0.2536 0.1728 0.6260 C 0 0 0 0 0 0 + -1.4975 0.7957 0.3891 C 0 0 0 0 0 0 + 1.0779 0.8734 0.4408 C 0 0 0 0 0 0 + 2.1753 -0.0760 0.2551 N 0 0 0 0 0 0 + 3.4831 0.4204 0.4123 C 0 0 0 0 0 0 + 4.2802 0.6304 -0.7430 C 0 0 0 0 0 0 + 5.5544 1.1919 -0.6263 C 0 0 0 0 0 0 + 6.0443 1.5570 0.6264 C 0 0 0 0 0 0 + 5.2720 1.3521 1.7674 C 0 0 0 0 0 0 + 3.9958 0.7724 1.6784 C 0 0 0 0 0 0 + -4.4269 1.6498 -0.1928 N 0 0 0 0 0 0 + -5.9127 -2.4392 1.2319 N 0 0 0 0 0 0 + 3.2266 0.5552 2.9544 C 0 0 0 0 0 0 + 3.7001 0.2503 -1.9322 O 0 0 0 0 0 0 + 4.4691 0.4365 -3.1183 C 0 0 0 0 0 0 + -1.5433 2.2425 -0.0427 C 0 0 0 0 0 0 + 0.6088 -1.6608 1.3756 H 0 0 0 0 0 0 + 1.2389 1.5237 1.3067 H 0 0 0 0 0 0 + 1.0449 1.4971 -0.4595 H 0 0 0 0 0 0 + 2.0762 -0.6185 -0.6077 H 0 0 0 0 0 0 + 6.1906 1.3672 -1.4891 H 0 0 0 0 0 0 + 7.0348 2.0010 0.7139 H 0 0 0 0 0 0 + 5.6775 1.6410 2.7371 H 0 0 0 0 0 0 + -4.2918 2.4277 0.4481 H 0 0 0 0 0 0 + -4.0452 1.8726 -1.1090 H 0 0 0 0 0 0 + -5.7554 -3.3703 1.5885 H 0 0 0 0 0 0 + -6.8503 -2.1149 1.0448 H 0 0 0 0 0 0 + 2.6375 1.4447 3.1966 H 0 0 0 0 0 0 + 3.9085 0.3539 3.7881 H 0 0 0 0 0 0 + 2.5615 -0.3106 2.8805 H 0 0 0 0 0 0 + 3.8696 0.0809 -3.9618 H 0 0 0 0 0 0 + 5.3884 -0.1575 -3.0891 H 0 0 0 0 0 0 + 4.6837 1.4970 -3.2856 H 0 0 0 0 0 0 + -2.2294 2.8097 0.5920 H 0 0 0 0 0 0 + -1.8396 2.3166 -1.0929 H 0 0 0 0 0 0 + -0.5843 2.7548 0.0660 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 22 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 21 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +9-13m + +> <Family> +J.1 + +> <PC_uM> +1.000000 + +> <TG_uM> +0.100000 + +> <RL_uM> +0.320000 + +> <set> +0 + +$$$$ +9-13n + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.2809 -0.8938 -0.3289 N 0 0 0 0 0 0 + -5.1102 -2.1581 0.0247 C 0 0 0 0 0 0 + -3.9807 -2.6450 0.5133 N 0 0 0 0 0 0 + -2.9549 -1.8250 0.6607 C 0 0 0 0 0 0 + -2.9840 -0.4661 0.3274 C 0 0 0 0 0 0 + -4.2398 -0.0594 -0.1788 C 0 0 0 0 0 0 + -1.8744 -2.4127 1.1627 N 0 0 0 0 0 0 + -0.7614 -1.6797 1.3758 C 0 0 0 0 0 0 + -0.6467 -0.3254 1.1058 C 0 0 0 0 0 0 + -1.7740 0.3065 0.5428 C 0 0 0 0 0 0 + 0.6733 0.3491 1.4104 C 0 0 0 0 0 0 + 1.4915 0.4077 0.2129 N 0 0 0 0 0 0 + 2.8052 0.8529 0.1387 C 0 0 0 0 0 0 + 3.4467 0.7208 -1.1113 C 0 0 0 0 0 0 + 4.7738 1.1098 -1.3233 C 0 0 0 0 0 0 + 5.4939 1.6423 -0.2635 C 0 0 0 0 0 0 + 4.8888 1.7898 0.9888 C 0 0 0 0 0 0 + 3.5547 1.4069 1.2024 C 0 0 0 0 0 0 + -4.5226 1.2424 -0.5674 N 0 0 0 0 0 0 + -6.1606 -3.0103 -0.1204 N 0 0 0 0 0 0 + 5.2388 0.9094 -2.5936 O 0 0 0 0 0 0 + 6.5753 1.3343 -2.8638 C 0 0 0 0 0 0 + 2.9276 1.5398 2.4161 O 0 0 0 0 0 0 + 3.6234 2.2189 3.4591 C 0 0 0 0 0 0 + -1.7164 1.7715 0.1827 C 0 0 0 0 0 0 + 0.0771 -2.2415 1.7869 H 0 0 0 0 0 0 + 1.1867 -0.2277 2.1897 H 0 0 0 0 0 0 + 0.4903 1.3461 1.8258 H 0 0 0 0 0 0 + 1.0520 0.0845 -0.6473 H 0 0 0 0 0 0 + 2.8948 0.2966 -1.9497 H 0 0 0 0 0 0 + 6.5290 1.9558 -0.3665 H 0 0 0 0 0 0 + 5.4996 2.2090 1.7838 H 0 0 0 0 0 0 + -4.4767 1.9319 0.1796 H 0 0 0 0 0 0 + -4.0065 1.5684 -1.3801 H 0 0 0 0 0 0 + -6.0605 -3.9792 0.1447 H 0 0 0 0 0 0 + -7.0353 -2.6690 -0.4922 H 0 0 0 0 0 0 + 6.7815 1.1262 -3.9180 H 0 0 0 0 0 0 + 7.2966 0.7697 -2.2636 H 0 0 0 0 0 0 + 6.6832 2.4131 -2.7086 H 0 0 0 0 0 0 + 2.9426 2.2981 4.3127 H 0 0 0 0 0 0 + 3.8960 3.2351 3.1561 H 0 0 0 0 0 0 + 4.4997 1.6476 3.7829 H 0 0 0 0 0 0 + -2.3964 2.3432 0.8199 H 0 0 0 0 0 0 + -1.9679 1.9129 -0.8717 H 0 0 0 0 0 0 + -0.7239 2.2097 0.3040 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 23 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +9-13n + +> <Family> +J.1 + +> <PC_uM> +0.011000 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.010000 + +> <set> +0 + +$$$$ +9-13o + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.4499 0.1077 0.1487 N 0 0 0 0 0 0 + -5.7480 -1.1714 -0.0205 C 0 0 0 0 0 0 + -4.8663 -2.1011 -0.3530 N 0 0 0 0 0 0 + -3.6082 -1.7373 -0.5332 C 0 0 0 0 0 0 + -3.1475 -0.4222 -0.3998 C 0 0 0 0 0 0 + -4.1726 0.4787 -0.0320 C 0 0 0 0 0 0 + -2.8031 -2.7438 -0.8567 N 0 0 0 0 0 0 + -1.4882 -2.5037 -1.0519 C 0 0 0 0 0 0 + -0.8925 -1.2571 -0.9516 C 0 0 0 0 0 0 + -1.7388 -0.1736 -0.6401 C 0 0 0 0 0 0 + 0.6019 -1.1564 -1.1822 C 0 0 0 0 0 0 + 1.3201 -0.7936 0.0494 N 0 0 0 0 0 0 + 2.5170 -0.0642 -0.0702 C 0 0 0 0 0 0 + 3.4432 -0.3557 -1.0889 C 0 0 0 0 0 0 + 4.6488 0.3436 -1.2133 C 0 0 0 0 0 0 + 4.9434 1.3565 -0.3070 C 0 0 0 0 0 0 + 4.0410 1.6697 0.7154 C 0 0 0 0 0 0 + 2.8332 0.9732 0.8421 C 0 0 0 0 0 0 + -3.9630 1.8347 0.1724 N 0 0 0 0 0 0 + -7.0412 -1.5538 0.1604 N 0 0 0 0 0 0 + 5.4430 -0.0620 -2.2508 O 0 0 0 0 0 0 + 6.6896 0.6143 -2.4087 C 0 0 0 0 0 0 + 1.8860 1.2455 1.8015 O 0 0 0 0 0 0 + 2.1539 2.3119 2.7080 C 0 0 0 0 0 0 + 1.3156 -1.7581 1.1531 C 0 0 0 0 0 0 + -1.1719 1.2222 -0.5464 C 0 0 0 0 0 0 + -0.9016 -3.3886 -1.2971 H 0 0 0 0 0 0 + 0.7635 -0.4164 -1.9773 H 0 0 0 0 0 0 + 0.9975 -2.1050 -1.5683 H 0 0 0 0 0 0 + 3.2415 -1.1589 -1.7952 H 0 0 0 0 0 0 + 5.8660 1.9284 -0.3611 H 0 0 0 0 0 0 + 4.3161 2.4715 1.3957 H 0 0 0 0 0 0 + -3.3226 2.0599 0.9296 H 0 0 0 0 0 0 + -3.7232 2.3610 -0.6641 H 0 0 0 0 0 0 + -7.3019 -2.5212 0.0383 H 0 0 0 0 0 0 + -7.7345 -0.8655 0.4146 H 0 0 0 0 0 0 + 7.2007 0.1725 -3.2694 H 0 0 0 0 0 0 + 7.3285 0.4713 -1.5310 H 0 0 0 0 0 0 + 6.5358 1.6775 -2.6206 H 0 0 0 0 0 0 + 1.2995 2.3928 3.3869 H 0 0 0 0 0 0 + 2.2490 3.2652 2.1780 H 0 0 0 0 0 0 + 3.0411 2.1003 3.3135 H 0 0 0 0 0 0 + 1.6992 -1.3272 2.0840 H 0 0 0 0 0 0 + 1.9296 -2.6298 0.9001 H 0 0 0 0 0 0 + 0.3005 -2.1076 1.3654 H 0 0 0 0 0 0 + -1.2022 1.5751 0.4886 H 0 0 0 0 0 0 + -1.7226 1.9025 -1.2018 H 0 0 0 0 0 0 + -0.1339 1.2918 -0.8771 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 23 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +9-13o + +> <Family> +J.1 + +> <PC_uM> +0.700000 + +> <TG_uM> +0.028000 + +> <RL_uM> +0.460000 + +> <set> +0 + +$$$$ +9-13p + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.2542 -1.5010 -0.0524 N 0 0 0 0 0 0 + -5.0381 -2.7712 0.2556 C 0 0 0 0 0 0 + -3.8723 -3.2460 0.6654 N 0 0 0 0 0 0 + -2.8548 -2.4082 0.7700 C 0 0 0 0 0 0 + -2.9269 -1.0445 0.4593 C 0 0 0 0 0 0 + -4.2216 -0.6490 0.0540 C 0 0 0 0 0 0 + -1.7374 -2.9774 1.2112 N 0 0 0 0 0 0 + -0.6294 -2.2206 1.3789 C 0 0 0 0 0 0 + -0.5553 -0.8640 1.1110 C 0 0 0 0 0 0 + -1.7189 -0.2533 0.6043 C 0 0 0 0 0 0 + 0.7599 -0.1612 1.3524 C 0 0 0 0 0 0 + 1.5370 -0.1234 0.1257 N 0 0 0 0 0 0 + 2.8287 0.3571 0.0325 C 0 0 0 0 0 0 + 3.5273 0.1839 -1.1714 C 0 0 0 0 0 0 + 4.8528 0.6056 -1.3223 C 0 0 0 0 0 0 + 5.4910 1.2335 -0.2559 C 0 0 0 0 0 0 + 4.8178 1.4266 0.9540 C 0 0 0 0 0 0 + 3.4986 0.9807 1.0943 C 0 0 0 0 0 0 + -4.5591 0.6596 -0.2605 N 0 0 0 0 0 0 + -6.0810 -3.6390 0.1505 N 0 0 0 0 0 0 + 5.4031 0.3525 -2.5492 O 0 0 0 0 0 0 + 6.8102 0.5527 -2.6688 C 0 0 0 0 0 0 + 5.5606 2.0515 1.9204 O 0 0 0 0 0 0 + 4.8939 2.3840 3.1363 C 0 0 0 0 0 0 + -1.7011 1.2105 0.2366 C 0 0 0 0 0 0 + 0.2382 -2.7647 1.7512 H 0 0 0 0 0 0 + 1.3153 -0.7003 2.1317 H 0 0 0 0 0 0 + 0.5869 0.8463 1.7487 H 0 0 0 0 0 0 + 1.0902 -0.4768 -0.7186 H 0 0 0 0 0 0 + 3.0358 -0.3081 -2.0105 H 0 0 0 0 0 0 + 6.5139 1.5911 -0.3356 H 0 0 0 0 0 0 + 2.9775 1.1194 2.0356 H 0 0 0 0 0 0 + -4.4632 1.3201 0.5076 H 0 0 0 0 0 0 + -4.1225 1.0268 -1.1015 H 0 0 0 0 0 0 + -5.9558 -4.6123 0.3888 H 0 0 0 0 0 0 + -6.9835 -3.3005 -0.1527 H 0 0 0 0 0 0 + 7.1081 0.2186 -3.6672 H 0 0 0 0 0 0 + 7.3601 -0.0496 -1.9370 H 0 0 0 0 0 0 + 7.0656 1.6139 -2.5820 H 0 0 0 0 0 0 + 5.6065 2.9212 3.7691 H 0 0 0 0 0 0 + 4.5841 1.4823 3.6732 H 0 0 0 0 0 0 + 4.0451 3.0492 2.9501 H 0 0 0 0 0 0 + -2.3077 1.7840 0.9431 H 0 0 0 0 0 0 + -2.0634 1.3531 -0.7853 H 0 0 0 0 0 0 + -0.6995 1.6463 0.2412 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +9-13p + +> <Family> +J.1 + +> <PC_uM> +0.049000 + +> <TG_uM> +0.003500 + +> <RL_uM> +0.031000 + +> <set> +0 + +$$$$ +9-13q + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.7010 -1.4802 -0.2356 N 0 0 0 0 0 0 + -5.4996 -2.7246 0.1736 C 0 0 0 0 0 0 + -4.3631 -3.1616 0.6910 N 0 0 0 0 0 0 + -3.3556 -2.3134 0.7959 C 0 0 0 0 0 0 + -3.4094 -0.9759 0.3842 C 0 0 0 0 0 0 + -4.6784 -0.6160 -0.1258 C 0 0 0 0 0 0 + -2.2666 -2.8494 1.3369 N 0 0 0 0 0 0 + -1.1682 -2.0842 1.5079 C 0 0 0 0 0 0 + -1.0726 -0.7528 1.1409 C 0 0 0 0 0 0 + -2.2072 -0.1775 0.5385 C 0 0 0 0 0 0 + 0.2424 -0.0484 1.3818 C 0 0 0 0 0 0 + 1.0533 -0.0793 0.1754 N 0 0 0 0 0 0 + 2.3487 0.3970 0.0893 C 0 0 0 0 0 0 + 3.0267 0.3035 -1.1371 C 0 0 0 0 0 0 + 4.3434 0.7581 -1.2727 C 0 0 0 0 0 0 + 5.0168 1.2610 -0.1548 C 0 0 0 0 0 0 + 4.3545 1.4025 1.0712 C 0 0 0 0 0 0 + 3.0287 0.9672 1.1781 C 0 0 0 0 0 0 + -4.9993 0.6681 -0.5448 N 0 0 0 0 0 0 + -6.5266 -3.6095 0.0652 N 0 0 0 0 0 0 + 5.0436 0.6857 -2.4496 O 0 0 0 0 0 0 + 4.2979 1.1107 -3.5936 C 0 0 0 0 0 0 + 5.0784 1.9642 2.0902 O 0 0 0 0 0 0 + 4.3848 2.2215 3.3101 C 0 0 0 0 0 0 + 6.3172 1.6948 -0.2824 O 0 0 0 0 0 0 + 7.2182 0.6252 0.0224 C 0 0 0 0 0 0 + -2.1639 1.2540 0.0647 C 0 0 0 0 0 0 + -0.3229 -2.5989 1.9668 H 0 0 0 0 0 0 + 0.7686 -0.5532 2.2034 H 0 0 0 0 0 0 + 0.0681 0.9789 1.7213 H 0 0 0 0 0 0 + 0.6112 -0.4401 -0.6678 H 0 0 0 0 0 0 + 2.5201 -0.1457 -1.9892 H 0 0 0 0 0 0 + 2.5081 1.0590 2.1266 H 0 0 0 0 0 0 + -4.9632 1.3726 0.1880 H 0 0 0 0 0 0 + -4.5015 0.9973 -1.3682 H 0 0 0 0 0 0 + -6.4090 -4.5629 0.3779 H 0 0 0 0 0 0 + -7.4070 -3.3109 -0.3297 H 0 0 0 0 0 0 + 5.0195 1.3976 -4.3654 H 0 0 0 0 0 0 + 3.6735 1.9884 -3.3804 H 0 0 0 0 0 0 + 3.6919 0.2842 -3.9791 H 0 0 0 0 0 0 + 5.0816 2.7217 3.9871 H 0 0 0 0 0 0 + 4.0675 1.2878 3.7843 H 0 0 0 0 0 0 + 3.5377 2.8949 3.1472 H 0 0 0 0 0 0 + 8.2378 1.0015 -0.1092 H 0 0 0 0 0 0 + 7.0749 -0.2223 -0.6569 H 0 0 0 0 0 0 + 7.1069 0.3013 1.0624 H 0 0 0 0 0 0 + -2.8266 1.8748 0.6741 H 0 0 0 0 0 0 + -2.4452 1.3132 -0.9902 H 0 0 0 0 0 0 + -1.1681 1.6998 0.1161 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +9-13q + +> <Family> +J.1 + +> <PC_uM> +0.013000 + +> <TG_uM> +0.002700 + +> <RL_uM> +0.005400 + +> <set> +0 + +$$$$ +9-13r + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.3457 -0.7877 -0.7707 N 0 0 0 0 0 0 + -5.3085 -2.0079 -0.2580 C 0 0 0 0 0 0 + -4.2655 -2.5131 0.3819 N 0 0 0 0 0 0 + -3.1873 -1.7592 0.5171 C 0 0 0 0 0 0 + -3.0778 -0.4553 0.0191 C 0 0 0 0 0 0 + -4.2532 -0.0207 -0.6336 C 0 0 0 0 0 0 + -2.1994 -2.3540 1.1773 N 0 0 0 0 0 0 + -1.0466 -1.6819 1.3909 C 0 0 0 0 0 0 + -0.8000 -0.3876 0.9641 C 0 0 0 0 0 0 + -1.8273 0.2475 0.2378 C 0 0 0 0 0 0 + 0.5440 0.2297 1.2860 C 0 0 0 0 0 0 + 1.4066 0.1690 0.1204 N 0 0 0 0 0 0 + 2.7076 0.6430 0.0382 C 0 0 0 0 0 0 + 3.3649 0.4519 -1.1950 C 0 0 0 0 0 0 + 4.6835 0.8752 -1.4223 C 0 0 0 0 0 0 + 5.3588 1.5299 -0.3919 C 0 0 0 0 0 0 + 4.7360 1.7350 0.8414 C 0 0 0 0 0 0 + 3.4213 1.2975 1.0706 C 0 0 0 0 0 0 + -4.3951 1.2401 -1.1949 N 0 0 0 0 0 0 + -6.4121 -2.7909 -0.3985 N 0 0 0 0 0 0 + 5.3356 0.6617 -2.7636 C 0 0 0 0 0 0 + 5.0946 1.6860 -3.6370 F 0 0 0 0 0 0 + 4.9130 -0.4712 -3.4038 F 0 0 0 0 0 0 + 6.6976 0.5491 -2.7000 F 0 0 0 0 0 0 + -1.6192 1.6434 -0.2979 C 0 0 0 0 0 0 + 2.7755 1.4784 2.2684 O 0 0 0 0 0 0 + 3.4798 2.1376 3.3184 C 0 0 0 0 0 0 + -0.2924 -2.2448 1.9399 H 0 0 0 0 0 0 + 1.0009 -0.3189 2.1192 H 0 0 0 0 0 0 + 0.3899 1.2594 1.6280 H 0 0 0 0 0 0 + 1.0179 -0.2905 -0.7011 H 0 0 0 0 0 0 + 2.8336 -0.0447 -2.0090 H 0 0 0 0 0 0 + 6.3789 1.8857 -0.5387 H 0 0 0 0 0 0 + 5.3137 2.2473 1.6072 H 0 0 0 0 0 0 + -4.3403 2.0101 -0.5324 H 0 0 0 0 0 0 + -3.7990 1.4199 -1.9991 H 0 0 0 0 0 0 + -6.4137 -3.7303 -0.0284 H 0 0 0 0 0 0 + -7.2177 -2.4312 -0.8902 H 0 0 0 0 0 0 + -2.2999 2.3438 0.1943 H 0 0 0 0 0 0 + -1.7664 1.6594 -1.3819 H 0 0 0 0 0 0 + -0.6091 2.0252 -0.1372 H 0 0 0 0 0 0 + 2.8084 2.1969 4.1803 H 0 0 0 0 0 0 + 3.7453 3.1611 3.0343 H 0 0 0 0 0 0 + 4.3612 1.5637 3.6226 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 26 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 21 24 1 0 0 0 + 25 39 1 0 0 0 + 25 40 1 0 0 0 + 25 41 1 0 0 0 + 26 27 1 0 0 0 + 27 42 1 0 0 0 + 27 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +9-13r + +> <Family> +J.1 + +> <PC_uM> +0.044000 + +> <TG_uM> +0.022000 + +> <RL_uM> +0.020000 + +> <set> +1 + +$$$$ +9-13s + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.2111 -1.9368 0.9670 N 0 0 0 0 0 0 + -5.2077 -2.9392 0.1015 C 0 0 0 0 0 0 + -4.1179 -3.4116 -0.4827 N 0 0 0 0 0 0 + -2.9560 -2.8528 -0.1900 C 0 0 0 0 0 0 + -2.8047 -1.7865 0.7046 C 0 0 0 0 0 0 + -4.0325 -1.3684 1.2660 C 0 0 0 0 0 0 + -1.9256 -3.3977 -0.8282 N 0 0 0 0 0 0 + -0.6823 -2.9150 -0.6122 C 0 0 0 0 0 0 + -0.3826 -1.8727 0.2487 C 0 0 0 0 0 0 + -1.4651 -1.2766 0.9259 C 0 0 0 0 0 0 + 1.0609 -1.4442 0.3790 C 0 0 0 0 0 0 + 1.2848 -0.2129 -0.3589 N 0 0 0 0 0 0 + 2.4882 0.4619 -0.4125 C 0 0 0 0 0 0 + 2.5590 1.6481 -1.1568 C 0 0 0 0 0 0 + 3.7447 2.3940 -1.2506 C 0 0 0 0 0 0 + 4.8876 1.9243 -0.5931 C 0 0 0 0 0 0 + 4.8462 0.7471 0.1558 C 0 0 0 0 0 0 + 3.6493 0.0272 0.2429 C 0 0 0 0 0 0 + -4.1417 -0.3317 2.1815 N 0 0 0 0 0 0 + -6.3992 -3.5198 -0.2059 N 0 0 0 0 0 0 + 3.7944 3.6512 -2.0768 C 0 0 0 0 0 0 + 4.7173 4.5604 -1.6368 F 0 0 0 0 0 0 + 2.6087 4.3329 -2.1096 F 0 0 0 0 0 0 + 4.1137 3.4120 -3.3847 F 0 0 0 0 0 0 + 6.0329 0.4094 0.7483 O 0 0 0 0 0 0 + 6.0507 -0.7884 1.5232 C 0 0 0 0 0 0 + -1.2214 -0.1216 1.8670 C 0 0 0 0 0 0 + 0.1009 -3.4151 -1.1812 H 0 0 0 0 0 0 + 1.7186 -2.2318 -0.0104 H 0 0 0 0 0 0 + 1.3128 -1.3301 1.4399 H 0 0 0 0 0 0 + 0.4934 0.1641 -0.8771 H 0 0 0 0 0 0 + 1.6702 2.0055 -1.6785 H 0 0 0 0 0 0 + 5.8215 2.4817 -0.6640 H 0 0 0 0 0 0 + 3.6117 -0.8884 0.8240 H 0 0 0 0 0 0 + -3.6815 -0.4982 3.0731 H 0 0 0 0 0 0 + -3.8930 0.5858 1.8203 H 0 0 0 0 0 0 + -6.4313 -4.2863 -0.8619 H 0 0 0 0 0 0 + -7.2464 -3.1798 0.2250 H 0 0 0 0 0 0 + 7.0627 -0.9124 1.9203 H 0 0 0 0 0 0 + 5.8263 -1.6618 0.9021 H 0 0 0 0 0 0 + 5.3646 -0.7168 2.3735 H 0 0 0 0 0 0 + -0.1729 0.1762 1.9316 H 0 0 0 0 0 0 + -1.5233 -0.3907 2.8833 H 0 0 0 0 0 0 + -1.7631 0.7654 1.5259 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 21 24 1 0 0 0 + 25 26 1 0 0 0 + 26 39 1 0 0 0 + 26 40 1 0 0 0 + 26 41 1 0 0 0 + 27 42 1 0 0 0 + 27 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +9-13s + +> <Family> +J.1 + +> <PC_uM> +0.020000 + +> <TG_uM> +0.018000 + +> <RL_uM> +0.017000 + +> <set> +1 + +$$$$ +9-13t + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -5.3883 -0.1004 1.0592 N 0 0 0 0 0 0 + -5.3093 -1.3707 1.4244 C 0 0 0 0 0 0 + -4.1712 -2.0094 1.6449 N 0 0 0 0 0 0 + -3.0384 -1.3446 1.4923 C 0 0 0 0 0 0 + -2.9646 -0.0023 1.1095 C 0 0 0 0 0 0 + -4.2387 0.5752 0.9042 C 0 0 0 0 0 0 + -1.9550 -2.0717 1.7376 N 0 0 0 0 0 0 + -0.7315 -1.5088 1.6188 C 0 0 0 0 0 0 + -0.4994 -0.1946 1.2498 C 0 0 0 0 0 0 + -1.6447 0.5886 0.9822 C 0 0 0 0 0 0 + 0.9059 0.3676 1.1390 C 0 0 0 0 0 0 + 2.0795 -0.5682 1.4737 C 0 0 0 0 0 0 + 3.4200 0.1337 1.3367 C 0 0 0 0 0 0 + 3.9747 0.7048 2.4968 C 0 0 0 0 0 0 + 5.1920 1.3746 2.4499 C 0 0 0 0 0 0 + 5.8734 1.4886 1.2421 C 0 0 0 0 0 0 + 5.3477 0.9387 0.0643 C 0 0 0 0 0 0 + 4.1054 0.2521 0.0938 C 0 0 0 0 0 0 + -4.4285 1.8954 0.5225 N 0 0 0 0 0 0 + -6.4704 -2.0618 1.5835 N 0 0 0 0 0 0 + 6.0520 1.0707 -1.1440 C 0 0 0 0 0 0 + 5.5505 0.5376 -2.3298 C 0 0 0 0 0 0 + 4.3361 -0.1342 -2.3219 C 0 0 0 0 0 0 + 3.6239 -0.2749 -1.1277 C 0 0 0 0 0 0 + -1.4916 2.0340 0.5671 C 0 0 0 0 0 0 + 0.0801 -2.1968 1.8451 H 0 0 0 0 0 0 + 0.9701 1.2357 1.8087 H 0 0 0 0 0 0 + 1.0379 0.7306 0.1118 H 0 0 0 0 0 0 + 2.0663 -1.4660 0.8448 H 0 0 0 0 0 0 + 1.9770 -0.9389 2.5026 H 0 0 0 0 0 0 + 3.4537 0.6294 3.4513 H 0 0 0 0 0 0 + 5.6110 1.8099 3.3554 H 0 0 0 0 0 0 + 6.8261 2.0179 1.2281 H 0 0 0 0 0 0 + -4.1198 2.5860 1.2023 H 0 0 0 0 0 0 + -4.0781 2.1280 -0.4034 H 0 0 0 0 0 0 + -6.4451 -3.0316 1.8624 H 0 0 0 0 0 0 + -7.3531 -1.5990 1.4230 H 0 0 0 0 0 0 + 7.0067 1.5962 -1.1717 H 0 0 0 0 0 0 + 6.1087 0.6490 -3.2574 H 0 0 0 0 0 0 + 3.9372 -0.5519 -3.2447 H 0 0 0 0 0 0 + 2.6757 -0.8075 -1.1725 H 0 0 0 0 0 0 + -1.9631 2.6908 1.3039 H 0 0 0 0 0 0 + -1.9259 2.1906 -0.4244 H 0 0 0 0 0 0 + -0.4530 2.3627 0.4920 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +9-13t + +> <Family> +J.1 + +> <PC_uM> +0.064000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.135000 + +> <set> +2 + +$$$$ +9-13u + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.5403 -0.5761 0.5539 N 0 0 0 0 0 0 + -5.3481 -1.8467 0.8728 C 0 0 0 0 0 0 + -4.1561 -2.4110 0.9844 N 0 0 0 0 0 0 + -3.0858 -1.6661 0.7654 C 0 0 0 0 0 0 + -3.1320 -0.3123 0.4207 C 0 0 0 0 0 0 + -4.4542 0.1809 0.3313 C 0 0 0 0 0 0 + -1.9405 -2.3233 0.9026 N 0 0 0 0 0 0 + -0.7704 -1.6748 0.7069 C 0 0 0 0 0 0 + -0.6563 -0.3385 0.3628 C 0 0 0 0 0 0 + -1.8686 0.3714 0.2116 C 0 0 0 0 0 0 + 0.6956 0.3216 0.1611 C 0 0 0 0 0 0 + 1.9509 -0.5433 0.3613 C 0 0 0 0 0 0 + 3.2237 0.2459 0.1244 C 0 0 0 0 0 0 + 3.8430 0.1767 -1.1369 C 0 0 0 0 0 0 + 5.0093 0.8940 -1.4118 C 0 0 0 0 0 0 + 5.5618 1.6936 -0.4155 C 0 0 0 0 0 0 + 4.9523 1.7779 0.8434 C 0 0 0 0 0 0 + 3.7847 1.0624 1.1223 C 0 0 0 0 0 0 + -4.7612 1.4937 0.0049 N 0 0 0 0 0 0 + -6.4443 -2.6201 1.1000 N 0 0 0 0 0 0 + 3.1210 1.0886 2.3201 O 0 0 0 0 0 0 + 3.6465 1.9341 3.3413 C 0 0 0 0 0 0 + 5.5017 0.7287 -2.6765 O 0 0 0 0 0 0 + 6.6925 1.4451 -3.0004 C 0 0 0 0 0 0 + -1.8451 1.8354 -0.1644 C 0 0 0 0 0 0 + 0.1006 -2.3110 0.8471 H 0 0 0 0 0 0 + 0.7541 1.1728 0.8517 H 0 0 0 0 0 0 + 0.7228 0.7205 -0.8617 H 0 0 0 0 0 0 + 1.9304 -1.4015 -0.3232 H 0 0 0 0 0 0 + 1.9742 -0.9705 1.3718 H 0 0 0 0 0 0 + 3.4091 -0.4464 -1.9188 H 0 0 0 0 0 0 + 6.4683 2.2711 -0.5778 H 0 0 0 0 0 0 + 5.4241 2.4183 1.5846 H 0 0 0 0 0 0 + -4.4494 2.1871 0.6804 H 0 0 0 0 0 0 + -4.4989 1.7732 -0.9372 H 0 0 0 0 0 0 + -6.3319 -3.5928 1.3455 H 0 0 0 0 0 0 + -7.3659 -2.2156 1.0224 H 0 0 0 0 0 0 + 2.9925 1.8461 4.2141 H 0 0 0 0 0 0 + 3.6423 2.9824 3.0257 H 0 0 0 0 0 0 + 4.6486 1.6113 3.6416 H 0 0 0 0 0 0 + 6.9514 1.2082 -4.0368 H 0 0 0 0 0 0 + 7.5270 1.1280 -2.3665 H 0 0 0 0 0 0 + 6.5310 2.5261 -2.9351 H 0 0 0 0 0 0 + -2.3033 2.4362 0.6265 H 0 0 0 0 0 0 + -2.3621 1.9897 -1.1158 H 0 0 0 0 0 0 + -0.8395 2.2381 -0.3028 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 25 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 21 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +9-13u + +> <Family> +J.1 + +> <PC_uM> +0.340000 + +> <TG_uM> +0.007900 + +> <RL_uM> +0.770000 + +> <set> +1 + +$$$$ +9-14a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.6710 -1.9473 0.7243 N 0 0 0 0 0 0 + -4.4793 -3.2265 0.4404 C 0 0 0 0 0 0 + -3.2881 -3.7796 0.2755 N 0 0 0 0 0 0 + -2.2176 -3.0133 0.3970 C 0 0 0 0 0 0 + -2.2646 -1.6448 0.6893 C 0 0 0 0 0 0 + -3.5854 -1.1679 0.8500 C 0 0 0 0 0 0 + -1.0731 -3.6633 0.2149 N 0 0 0 0 0 0 + 0.0937 -2.9905 0.3203 C 0 0 0 0 0 0 + 0.2001 -1.6414 0.6153 C 0 0 0 0 0 0 + -1.0050 -0.9318 0.7875 C 0 0 0 0 0 0 + 1.5839 -1.0387 0.6981 C 0 0 0 0 0 0 + 1.9162 -0.3996 -0.5702 N 0 0 0 0 0 0 + 3.1402 0.2607 -0.6777 C 0 0 0 0 0 0 + 3.1281 1.6648 -0.7571 C 0 0 0 0 0 0 + 4.3120 2.4145 -0.7942 C 0 0 0 0 0 0 + 5.5341 1.7480 -0.7161 C 0 0 0 0 0 0 + 5.5676 0.3557 -0.6385 C 0 0 0 0 0 0 + 4.3812 -0.4004 -0.6335 C 0 0 0 0 0 0 + -3.8914 0.1510 1.1525 N 0 0 0 0 0 0 + -5.5755 -4.0222 0.3113 N 0 0 0 0 0 0 + 4.5050 -1.8998 -0.5828 C 0 0 0 0 0 0 + 4.2609 3.9133 -0.8437 C 0 0 0 0 0 0 + -0.9754 0.5500 1.0739 C 0 0 0 0 0 0 + 0.9825 -3.5976 0.1510 H 0 0 0 0 0 0 + 2.3017 -1.8284 0.9438 H 0 0 0 0 0 0 + 1.6390 -0.3260 1.5295 H 0 0 0 0 0 0 + 1.1300 0.0724 -1.0169 H 0 0 0 0 0 0 + 2.1718 2.1882 -0.7761 H 0 0 0 0 0 0 + 6.4702 2.3050 -0.7173 H 0 0 0 0 0 0 + 6.5351 -0.1441 -0.5889 H 0 0 0 0 0 0 + -3.5495 0.4739 2.0543 H 0 0 0 0 0 0 + -3.6596 0.8219 0.4243 H 0 0 0 0 0 0 + -5.4638 -5.0018 0.0956 H 0 0 0 0 0 0 + -6.4965 -3.6269 0.4321 H 0 0 0 0 0 0 + 5.4092 -2.2317 -1.1050 H 0 0 0 0 0 0 + 3.6616 -2.3892 -1.0801 H 0 0 0 0 0 0 + 4.5608 -2.2384 0.4561 H 0 0 0 0 0 0 + 4.1978 4.3192 0.1705 H 0 0 0 0 0 0 + 3.3929 4.2546 -1.4176 H 0 0 0 0 0 0 + 5.1529 4.3193 -1.3323 H 0 0 0 0 0 0 + -1.3765 0.7515 2.0714 H 0 0 0 0 0 0 + -1.5418 1.0947 0.3132 H 0 0 0 0 0 0 + 0.0282 0.9791 1.0499 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 +M END +> <Name> +9-14a + +> <Family> +J.1 + +> <PC_uM> +0.030000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.120000 + +> <set> +1 + +$$$$ +9-14b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.2194 -1.9138 0.6867 N 0 0 0 0 0 0 + -5.0255 -3.1917 0.3986 C 0 0 0 0 0 0 + -3.8330 -3.7440 0.2401 N 0 0 0 0 0 0 + -2.7635 -2.9783 0.3729 C 0 0 0 0 0 0 + -2.8129 -1.6110 0.6708 C 0 0 0 0 0 0 + -4.1348 -1.1348 0.8237 C 0 0 0 0 0 0 + -1.6176 -3.6274 0.1967 N 0 0 0 0 0 0 + -0.4517 -2.9550 0.3139 C 0 0 0 0 0 0 + -0.3478 -1.6072 0.6156 C 0 0 0 0 0 0 + -1.5541 -0.8984 0.7814 C 0 0 0 0 0 0 + 1.0353 -1.0047 0.7120 C 0 0 0 0 0 0 + 1.3767 -0.3575 -0.5497 N 0 0 0 0 0 0 + 2.5896 0.3208 -0.6455 C 0 0 0 0 0 0 + 2.5560 1.7201 -0.7558 C 0 0 0 0 0 0 + 3.7271 2.4866 -0.7770 C 0 0 0 0 0 0 + 4.9650 1.8634 -0.6779 C 0 0 0 0 0 0 + 5.0143 0.4719 -0.5696 C 0 0 0 0 0 0 + 3.8422 -0.3113 -0.5653 C 0 0 0 0 0 0 + -4.4432 0.1827 1.1295 N 0 0 0 0 0 0 + -6.1207 -3.9867 0.2582 N 0 0 0 0 0 0 + 3.9992 -1.8059 -0.4821 C 0 0 0 0 0 0 + -1.5266 0.5822 1.0742 C 0 0 0 0 0 0 + 6.1824 2.4854 -0.6766 O 0 0 0 0 0 0 + 6.1756 3.9081 -0.7874 C 0 0 0 0 0 0 + 0.4383 -3.5615 0.1488 H 0 0 0 0 0 0 + 1.7509 -1.7964 0.9574 H 0 0 0 0 0 0 + 1.0841 -0.2975 1.5484 H 0 0 0 0 0 0 + 0.5886 0.0964 -1.0118 H 0 0 0 0 0 0 + 1.5983 2.2371 -0.8116 H 0 0 0 0 0 0 + 3.6266 3.5650 -0.8619 H 0 0 0 0 0 0 + 5.9863 -0.0164 -0.4969 H 0 0 0 0 0 0 + -4.1076 0.5020 2.0350 H 0 0 0 0 0 0 + -4.2067 0.8567 0.4056 H 0 0 0 0 0 0 + -6.0075 -4.9655 0.0391 H 0 0 0 0 0 0 + -7.0425 -3.5919 0.3740 H 0 0 0 0 0 0 + 4.9236 -2.1270 -0.9751 H 0 0 0 0 0 0 + 3.1803 -2.3239 -0.9911 H 0 0 0 0 0 0 + 4.0370 -2.1233 0.5642 H 0 0 0 0 0 0 + -1.9340 0.7795 2.0699 H 0 0 0 0 0 0 + -2.0883 1.1300 0.3122 H 0 0 0 0 0 0 + -0.5229 1.0116 1.0581 H 0 0 0 0 0 0 + 7.2157 4.2475 -0.7718 H 0 0 0 0 0 0 + 5.6615 4.3663 0.0638 H 0 0 0 0 0 0 + 5.7343 4.2263 -1.7376 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 21 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +9-14b + +> <Family> +J.1 + +> <PC_uM> +0.170000 + +> <TG_uM> +0.007200 + +> <RL_uM> +0.029000 + +> <set> +1 + +$$$$ +9-14c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.2270 -0.8056 -0.8804 N 0 0 0 0 0 0 + -5.1978 -2.0142 -0.3401 C 0 0 0 0 0 0 + -4.1643 -2.5046 0.3260 N 0 0 0 0 0 0 + -3.0885 -1.7483 0.4622 C 0 0 0 0 0 0 + -2.9721 -0.4541 -0.0589 C 0 0 0 0 0 0 + -4.1360 -0.0359 -0.7432 C 0 0 0 0 0 0 + -2.1094 -2.3303 1.1471 N 0 0 0 0 0 0 + -0.9564 -1.6576 1.3560 C 0 0 0 0 0 0 + -0.7036 -0.3725 0.9060 C 0 0 0 0 0 0 + -1.7263 0.2539 0.1656 C 0 0 0 0 0 0 + 0.6439 0.2443 1.2168 C 0 0 0 0 0 0 + 1.4980 0.1771 0.0455 N 0 0 0 0 0 0 + 2.8005 0.6459 -0.0501 C 0 0 0 0 0 0 + 3.4470 0.4514 -1.2889 C 0 0 0 0 0 0 + 4.7659 0.8634 -1.5223 C 0 0 0 0 0 0 + 5.4546 1.5139 -0.5026 C 0 0 0 0 0 0 + 4.8439 1.7222 0.7359 C 0 0 0 0 0 0 + 3.5286 1.2926 0.9762 C 0 0 0 0 0 0 + -4.2683 1.2110 -1.3366 N 0 0 0 0 0 0 + -6.2999 -2.8003 -0.4777 N 0 0 0 0 0 0 + -1.5171 1.6449 -0.3831 C 0 0 0 0 0 0 + 2.8943 1.4750 2.1804 O 0 0 0 0 0 0 + 3.6202 2.1055 3.2327 C 0 0 0 0 0 0 + 5.4009 0.6602 -2.8662 C 0 0 0 0 0 0 + -0.2067 -2.2114 1.9200 H 0 0 0 0 0 0 + 1.1068 -0.3009 2.0486 H 0 0 0 0 0 0 + 0.4947 1.2757 1.5550 H 0 0 0 0 0 0 + 1.0942 -0.2605 -0.7805 H 0 0 0 0 0 0 + 2.9060 -0.0406 -2.0983 H 0 0 0 0 0 0 + 6.4744 1.8640 -0.6588 H 0 0 0 0 0 0 + 5.4308 2.2308 1.4963 H 0 0 0 0 0 0 + -4.2452 1.9959 -0.6902 H 0 0 0 0 0 0 + -3.6446 1.3798 -2.1219 H 0 0 0 0 0 0 + -6.3104 -3.7272 -0.0784 H 0 0 0 0 0 0 + -7.1030 -2.4516 -0.9805 H 0 0 0 0 0 0 + -2.2299 2.3410 0.0681 H 0 0 0 0 0 0 + -1.6181 1.6416 -1.4722 H 0 0 0 0 0 0 + -0.5234 2.0498 -0.1811 H 0 0 0 0 0 0 + 2.9658 2.1461 4.1088 H 0 0 0 0 0 0 + 3.8838 3.1342 2.9666 H 0 0 0 0 0 0 + 4.5053 1.5221 3.5062 H 0 0 0 0 0 0 + 5.1833 1.5134 -3.5159 H 0 0 0 0 0 0 + 5.0257 -0.2522 -3.3418 H 0 0 0 0 0 0 + 6.4868 0.5540 -2.7726 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 22 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +9-14c + +> <Family> +J.1 + +> <PC_uM> +0.068000 + +> <TG_uM> +0.015000 + +> <RL_uM> +0.160000 + +> <set> +0 + +$$$$ +9-14d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.8435 -0.4196 -1.6018 N 0 0 0 0 0 0 + -5.7696 -1.7334 -1.4521 C 0 0 0 0 0 0 + -4.6874 -2.3732 -1.0368 N 0 0 0 0 0 0 + -3.6059 -1.6647 -0.7617 C 0 0 0 0 0 0 + -3.5305 -0.2724 -0.8874 C 0 0 0 0 0 0 + -4.7469 0.3021 -1.3208 C 0 0 0 0 0 0 + -2.5774 -2.3996 -0.3503 N 0 0 0 0 0 0 + -1.4132 -1.7908 -0.0362 C 0 0 0 0 0 0 + -1.1958 -0.4247 -0.1095 C 0 0 0 0 0 0 + -2.2689 0.3661 -0.5654 C 0 0 0 0 0 0 + 0.1713 0.1029 0.2707 C 0 0 0 0 0 0 + 0.9599 0.3289 -0.9265 N 0 0 0 0 0 0 + 2.2814 0.7456 -0.9722 C 0 0 0 0 0 0 + 2.8745 0.8136 -2.2468 C 0 0 0 0 0 0 + 4.2058 1.2007 -2.4323 C 0 0 0 0 0 0 + 4.9868 1.5322 -1.3345 C 0 0 0 0 0 0 + 4.4228 1.4756 -0.0565 C 0 0 0 0 0 0 + 3.0856 1.0867 0.1393 C 0 0 0 0 0 0 + -4.9287 1.6653 -1.5005 N 0 0 0 0 0 0 + -6.8750 -2.4722 -1.7407 N 0 0 0 0 0 0 + -2.0966 1.8586 -0.7119 C 0 0 0 0 0 0 + 2.5005 1.0280 1.3806 O 0 0 0 0 0 0 + 3.3052 1.3271 2.5183 C 0 0 0 0 0 0 + 6.2968 1.9239 -1.3688 O 0 0 0 0 0 0 + 6.9237 1.9574 -2.6503 C 0 0 0 0 0 0 + -0.6230 -2.4673 0.2882 H 0 0 0 0 0 0 + 0.6688 -0.6321 0.9155 H 0 0 0 0 0 0 + 0.0560 1.0181 0.8620 H 0 0 0 0 0 0 + 0.4878 0.1659 -1.8142 H 0 0 0 0 0 0 + 2.2918 0.5542 -3.1312 H 0 0 0 0 0 0 + 4.5902 1.2281 -3.4482 H 0 0 0 0 0 0 + 5.0612 1.7451 0.7808 H 0 0 0 0 0 0 + -4.8296 2.2263 -0.6579 H 0 0 0 0 0 0 + -4.3936 2.0724 -2.2634 H 0 0 0 0 0 0 + -6.8496 -3.4762 -1.6387 H 0 0 0 0 0 0 + -7.7156 -2.0108 -2.0565 H 0 0 0 0 0 0 + -2.7341 2.3861 0.0036 H 0 0 0 0 0 0 + -2.3271 2.1679 -1.7351 H 0 0 0 0 0 0 + -1.0748 2.1985 -0.5314 H 0 0 0 0 0 0 + 2.6788 1.2108 3.4079 H 0 0 0 0 0 0 + 3.6548 2.3641 2.4920 H 0 0 0 0 0 0 + 4.1399 0.6243 2.6055 H 0 0 0 0 0 0 + 7.9618 2.2704 -2.5040 H 0 0 0 0 0 0 + 6.4418 2.6917 -3.3037 H 0 0 0 0 0 0 + 6.9354 0.9631 -3.1087 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +9-14d + +> <Family> +J.1 + +> <PC_uM> +0.091000 + +> <TG_uM> +0.010000 + +> <RL_uM> +0.061000 + +> <set> +0 + +$$$$ +9-14e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.6730 0.3466 -0.2069 N 0 0 0 0 0 0 + -6.0122 -0.8484 -0.6657 C 0 0 0 0 0 0 + -5.1758 -1.6743 -1.2744 N 0 0 0 0 0 0 + -3.9226 -1.2879 -1.4423 C 0 0 0 0 0 0 + -3.4224 -0.0509 -1.0191 C 0 0 0 0 0 0 + -4.4006 0.7399 -0.3746 C 0 0 0 0 0 0 + -3.1643 -2.1893 -2.0571 N 0 0 0 0 0 0 + -1.8590 -1.9186 -2.2756 C 0 0 0 0 0 0 + -1.2279 -0.7407 -1.9111 C 0 0 0 0 0 0 + -2.0254 0.2374 -1.2827 C 0 0 0 0 0 0 + 0.2498 -0.5960 -2.2135 C 0 0 0 0 0 0 + 1.0571 -0.5740 -0.9838 N 0 0 0 0 0 0 + 2.2485 0.1708 -0.9841 C 0 0 0 0 0 0 + 3.0936 0.1813 -2.1061 C 0 0 0 0 0 0 + 4.2915 0.9053 -2.1147 C 0 0 0 0 0 0 + 4.6714 1.6375 -0.9951 C 0 0 0 0 0 0 + 3.8457 1.6418 0.1337 C 0 0 0 0 0 0 + 2.6432 0.9209 0.1515 C 0 0 0 0 0 0 + -4.1461 2.0020 0.1418 N 0 0 0 0 0 0 + -7.3007 -1.2528 -0.4996 N 0 0 0 0 0 0 + -1.4195 1.5606 -0.8824 C 0 0 0 0 0 0 + 1.7711 0.9083 1.2162 O 0 0 0 0 0 0 + 2.1304 1.6589 2.3727 C 0 0 0 0 0 0 + 5.8119 2.3838 -0.8739 O 0 0 0 0 0 0 + 6.6821 2.4166 -2.0045 C 0 0 0 0 0 0 + 1.1173 -1.8018 -0.1855 C 0 0 0 0 0 0 + -1.3109 -2.7194 -2.7711 H 0 0 0 0 0 0 + 0.3771 0.3242 -2.7992 H 0 0 0 0 0 0 + 0.5943 -1.4136 -2.8606 H 0 0 0 0 0 0 + 2.8427 -0.3964 -2.9941 H 0 0 0 0 0 0 + 4.9007 0.8660 -3.0137 H 0 0 0 0 0 0 + 4.1678 2.2270 0.9908 H 0 0 0 0 0 0 + -3.4565 2.0282 0.8888 H 0 0 0 0 0 0 + -3.9434 2.7156 -0.5539 H 0 0 0 0 0 0 + -7.5917 -2.1582 -0.8378 H 0 0 0 0 0 0 + -7.9600 -0.6430 -0.0385 H 0 0 0 0 0 0 + -1.3850 1.6478 0.2075 H 0 0 0 0 0 0 + -1.9879 2.3872 -1.3175 H 0 0 0 0 0 0 + -0.3991 1.6983 -1.2446 H 0 0 0 0 0 0 + 1.3348 1.5291 3.1127 H 0 0 0 0 0 0 + 2.1998 2.7271 2.1427 H 0 0 0 0 0 0 + 3.0594 1.2830 2.8136 H 0 0 0 0 0 0 + 7.5353 3.0522 -1.7487 H 0 0 0 0 0 0 + 6.1828 2.8602 -2.8720 H 0 0 0 0 0 0 + 7.0665 1.4173 -2.2337 H 0 0 0 0 0 0 + 1.5698 -1.6380 0.7981 H 0 0 0 0 0 0 + 1.7014 -2.5677 -0.7082 H 0 0 0 0 0 0 + 0.1149 -2.2027 -0.0059 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +9-14e + +> <Family> +J.1 + +> <PC_uM> +0.350000 + +> <TG_uM> +0.053000 + +> <RL_uM> +0.230000 + +> <set> +0 + +$$$$ +9-14f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.1270 -2.3440 1.7807 N 0 0 0 0 0 0 + -5.2726 -3.5070 1.1661 C 0 0 0 0 0 0 + -4.2936 -4.1422 0.5419 N 0 0 0 0 0 0 + -3.0900 -3.5959 0.5377 C 0 0 0 0 0 0 + -2.7793 -2.3855 1.1668 C 0 0 0 0 0 0 + -3.9049 -1.7870 1.7775 C 0 0 0 0 0 0 + -2.1837 -4.3090 -0.1240 N 0 0 0 0 0 0 + -0.9147 -3.8539 -0.2091 C 0 0 0 0 0 0 + -0.4605 -2.6778 0.3660 C 0 0 0 0 0 0 + -1.4025 -1.9282 1.1027 C 0 0 0 0 0 0 + 0.9992 -2.3078 0.1764 C 0 0 0 0 0 0 + 1.1910 -1.0962 -0.6383 N 0 0 0 0 0 0 + 2.2224 -0.1957 -0.3791 C 0 0 0 0 0 0 + 2.1627 1.1300 -0.8446 C 0 0 0 0 0 0 + 3.1774 2.0609 -0.5878 C 0 0 0 0 0 0 + 4.2990 1.6658 0.1334 C 0 0 0 0 0 0 + 4.4043 0.3544 0.5967 C 0 0 0 0 0 0 + 3.3676 -0.5559 0.3533 C 0 0 0 0 0 0 + -3.8591 -0.5675 2.4345 N 0 0 0 0 0 0 + -6.5049 -4.0856 1.1749 N 0 0 0 0 0 0 + -0.9724 -0.6652 1.8054 C 0 0 0 0 0 0 + 0.4411 -0.9635 -1.8907 C 0 0 0 0 0 0 + 5.5630 0.0826 1.2758 O 0 0 0 0 0 0 + 5.8343 -1.2898 1.5585 C 0 0 0 0 0 0 + 2.9546 3.3085 -1.1034 O 0 0 0 0 0 0 + 3.8671 4.3350 -0.7154 C 0 0 0 0 0 0 + -0.2454 -4.4933 -0.7850 H 0 0 0 0 0 0 + 1.5476 -3.1310 -0.3006 H 0 0 0 0 0 0 + 1.4249 -2.2033 1.1810 H 0 0 0 0 0 0 + 1.2941 1.4735 -1.4046 H 0 0 0 0 0 0 + 5.1161 2.3526 0.3393 H 0 0 0 0 0 0 + 3.4623 -1.5749 0.7137 H 0 0 0 0 0 0 + -3.3342 -0.5675 3.3055 H 0 0 0 0 0 0 + -3.5847 0.2224 1.8559 H 0 0 0 0 0 0 + -6.6430 -4.9827 0.7330 H 0 0 0 0 0 0 + -7.2685 -3.6323 1.6547 H 0 0 0 0 0 0 + -1.2752 -0.6944 2.8554 H 0 0 0 0 0 0 + -1.3942 0.2111 1.3070 H 0 0 0 0 0 0 + 0.1121 -0.5345 1.8330 H 0 0 0 0 0 0 + -0.3852 -0.2567 -1.7668 H 0 0 0 0 0 0 + 0.0248 -1.9224 -2.2168 H 0 0 0 0 0 0 + 1.0846 -0.6238 -2.7121 H 0 0 0 0 0 0 + 6.8423 -1.3508 1.9793 H 0 0 0 0 0 0 + 5.8186 -1.8929 0.6443 H 0 0 0 0 0 0 + 5.1350 -1.6789 2.3054 H 0 0 0 0 0 0 + 3.5112 5.2768 -1.1444 H 0 0 0 0 0 0 + 4.8673 4.1422 -1.1159 H 0 0 0 0 0 0 + 3.8896 4.4502 0.3731 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 22 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 25 26 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +9-14f + +> <Family> +J.1 + +> <PC_uM> +0.050000 + +> <TG_uM> +0.004000 + +> <RL_uM> +0.013000 + +> <set> +0 + +$$$$ +9-14g + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -5.2387 -1.8544 0.8237 N 0 0 0 0 0 0 + -5.2078 -2.9198 0.0378 C 0 0 0 0 0 0 + -4.1007 -3.4287 -0.4795 N 0 0 0 0 0 0 + -2.9494 -2.8424 -0.1994 C 0 0 0 0 0 0 + -2.8265 -1.7107 0.6157 C 0 0 0 0 0 0 + -4.0707 -1.2578 1.1098 C 0 0 0 0 0 0 + -1.9001 -3.4275 -0.7674 N 0 0 0 0 0 0 + -0.6651 -2.9214 -0.5570 C 0 0 0 0 0 0 + -0.3927 -1.8153 0.2302 C 0 0 0 0 0 0 + -1.4952 -1.1781 0.8339 C 0 0 0 0 0 0 + 1.0448 -1.3674 0.3634 C 0 0 0 0 0 0 + 1.2779 -0.1877 -0.4516 N 0 0 0 0 0 0 + 2.4749 0.4955 -0.5227 C 0 0 0 0 0 0 + 2.5536 1.6303 -1.3373 C 0 0 0 0 0 0 + 3.7347 2.3720 -1.4521 C 0 0 0 0 0 0 + 4.8742 1.9897 -0.7458 C 0 0 0 0 0 0 + 4.8194 0.8526 0.0818 C 0 0 0 0 0 0 + 3.6248 0.1213 0.1847 C 0 0 0 0 0 0 + -4.2089 -0.1545 1.9395 N 0 0 0 0 0 0 + -6.3881 -3.5294 -0.2563 N 0 0 0 0 0 0 + -1.2815 0.0447 1.6933 C 0 0 0 0 0 0 + 6.0779 2.6486 -0.7913 O 0 0 0 0 0 0 + 6.1601 3.8007 -1.6278 C 0 0 0 0 0 0 + 5.9827 0.5405 0.7454 O 0 0 0 0 0 0 + 5.9703 -0.6070 1.5914 C 0 0 0 0 0 0 + 0.1348 -3.4577 -1.0667 H 0 0 0 0 0 0 + 1.7168 -2.1741 0.0440 H 0 0 0 0 0 0 + 1.2709 -1.1789 1.4196 H 0 0 0 0 0 0 + 0.4982 0.1441 -1.0165 H 0 0 0 0 0 0 + 1.6807 1.9569 -1.9021 H 0 0 0 0 0 0 + 3.7209 3.2414 -2.1034 H 0 0 0 0 0 0 + 3.5809 -0.7553 0.8222 H 0 0 0 0 0 0 + -3.7752 -0.2504 2.8544 H 0 0 0 0 0 0 + -3.9508 0.7336 1.5163 H 0 0 0 0 0 0 + -6.3994 -4.3429 -0.8537 H 0 0 0 0 0 0 + -7.2483 -3.1628 0.1244 H 0 0 0 0 0 0 + -0.2353 0.3472 1.7711 H 0 0 0 0 0 0 + -1.6168 -0.1479 2.7164 H 0 0 0 0 0 0 + -1.8108 0.9028 1.2690 H 0 0 0 0 0 0 + 7.1775 4.1957 -1.5498 H 0 0 0 0 0 0 + 5.4721 4.5824 -1.2897 H 0 0 0 0 0 0 + 5.9836 3.5394 -2.6763 H 0 0 0 0 0 0 + 6.9672 -0.7055 2.0316 H 0 0 0 0 0 0 + 5.7683 -1.5171 1.0172 H 0 0 0 0 0 0 + 5.2550 -0.4838 2.4110 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +9-14g + +> <Family> +J.1 + +> <PC_uM> +0.051000 + +> <TG_uM> +0.002700 + +> <RL_uM> +0.006500 + +> <set> +0 + +$$$$ +9-14h + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.0445 -1.6303 1.8306 N 0 0 0 0 0 0 + -5.2187 -2.8546 1.3570 C 0 0 0 0 0 0 + -4.2591 -3.5796 0.8040 N 0 0 0 0 0 0 + -3.0470 -3.0583 0.7211 C 0 0 0 0 0 0 + -2.7100 -1.7831 1.1897 C 0 0 0 0 0 0 + -3.8149 -1.0984 1.7449 C 0 0 0 0 0 0 + -2.1592 -3.8614 0.1445 N 0 0 0 0 0 0 + -0.8867 -3.4373 -0.0138 C 0 0 0 0 0 0 + -0.4116 -2.2021 0.3960 C 0 0 0 0 0 0 + -1.3324 -1.3525 1.0419 C 0 0 0 0 0 0 + 1.0456 -1.8716 0.1320 C 0 0 0 0 0 0 + 1.2205 -0.7742 -0.8349 N 0 0 0 0 0 0 + 2.2197 0.1819 -0.6827 C 0 0 0 0 0 0 + 2.1128 1.4458 -1.2824 C 0 0 0 0 0 0 + 3.1048 2.4255 -1.1407 C 0 0 0 0 0 0 + 4.2471 2.1659 -0.3876 C 0 0 0 0 0 0 + 4.3882 0.9097 0.2264 C 0 0 0 0 0 0 + 3.3819 -0.0595 0.0714 C 0 0 0 0 0 0 + -3.7380 0.1866 2.2616 N 0 0 0 0 0 0 + -6.4618 -3.4010 1.4433 N 0 0 0 0 0 0 + -0.8822 -0.0085 1.5602 C 0 0 0 0 0 0 + 5.2720 3.0574 -0.1904 O 0 0 0 0 0 0 + 5.1554 4.3346 -0.8142 C 0 0 0 0 0 0 + 5.5444 0.7237 0.9469 O 0 0 0 0 0 0 + 5.7108 -0.5238 1.6166 C 0 0 0 0 0 0 + 0.4485 -0.8002 -2.0798 C 0 0 0 0 0 0 + -0.2327 -4.1543 -0.5093 H 0 0 0 0 0 0 + 1.5806 -2.7524 -0.2455 H 0 0 0 0 0 0 + 1.4933 -1.6428 1.1070 H 0 0 0 0 0 0 + 1.2315 1.7095 -1.8656 H 0 0 0 0 0 0 + 2.9408 3.3800 -1.6333 H 0 0 0 0 0 0 + 3.5156 -1.0388 0.5196 H 0 0 0 0 0 0 + -3.1917 0.2729 3.1150 H 0 0 0 0 0 0 + -3.4671 0.9026 1.5921 H 0 0 0 0 0 0 + -6.6270 -4.3335 1.0939 H 0 0 0 0 0 0 + -7.2125 -2.8710 1.8611 H 0 0 0 0 0 0 + -1.1396 0.0987 2.6175 H 0 0 0 0 0 0 + -1.3315 0.7957 0.9703 H 0 0 0 0 0 0 + 0.1998 0.1293 1.5208 H 0 0 0 0 0 0 + 6.0509 4.9106 -0.5616 H 0 0 0 0 0 0 + 4.2878 4.8818 -0.4312 H 0 0 0 0 0 0 + 5.1175 4.2383 -1.9042 H 0 0 0 0 0 0 + 6.6614 -0.4861 2.1574 H 0 0 0 0 0 0 + 5.7682 -1.3493 0.8997 H 0 0 0 0 0 0 + 4.9158 -0.6863 2.3517 H 0 0 0 0 0 0 + -0.3752 -0.0802 -2.0345 H 0 0 0 0 0 0 + 0.0234 -1.7907 -2.2717 H 0 0 0 0 0 0 + 1.0793 -0.5687 -2.9461 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 24 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +9-14h + +> <Family> +J.1 + +> <PC_uM> +0.320000 + +> <TG_uM> +0.002900 + +> <RL_uM> +0.004400 + +> <set> +0 + +$$$$ +9-14i + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -5.6338 -0.4918 -0.5610 N 0 0 0 0 0 0 + -5.5838 -1.7711 -0.2222 C 0 0 0 0 0 0 + -4.5124 -2.3636 0.2810 N 0 0 0 0 0 0 + -3.4205 -1.6402 0.4608 C 0 0 0 0 0 0 + -3.3239 -0.2788 0.1483 C 0 0 0 0 0 0 + -4.5261 0.2444 -0.3796 C 0 0 0 0 0 0 + -2.4043 -2.3258 0.9737 N 0 0 0 0 0 0 + -1.2336 -1.6953 1.2129 C 0 0 0 0 0 0 + -0.9973 -0.3538 0.9629 C 0 0 0 0 0 0 + -2.0585 0.3840 0.4013 C 0 0 0 0 0 0 + 0.3696 0.2054 1.2943 C 0 0 0 0 0 0 + 1.1602 0.3382 0.0846 N 0 0 0 0 0 0 + 2.4693 0.7946 0.0112 C 0 0 0 0 0 0 + 3.0526 0.8337 -1.2722 C 0 0 0 0 0 0 + 4.3662 1.2625 -1.4894 C 0 0 0 0 0 0 + 5.1298 1.6656 -0.4034 C 0 0 0 0 0 0 + 4.5822 1.6411 0.8831 C 0 0 0 0 0 0 + 3.2655 1.2087 1.1042 C 0 0 0 0 0 0 + -4.6810 1.5689 -0.7619 N 0 0 0 0 0 0 + -6.7043 -2.5219 -0.4014 N 0 0 0 0 0 0 + -1.8718 1.8467 0.0789 C 0 0 0 0 0 0 + 2.6928 1.1748 2.3504 O 0 0 0 0 0 0 + 2.6625 1.2857 4.7281 C 0 0 0 0 0 0 + 3.5081 1.4848 3.4830 C 0 0 0 0 0 0 + 4.7721 1.2396 -2.7949 O 0 0 0 0 0 0 + 6.3329 1.5848 -4.5642 C 0 0 0 0 0 0 + 6.1073 1.6774 -3.0664 C 0 0 0 0 0 0 + -0.4556 -2.3330 1.6316 H 0 0 0 0 0 0 + 0.8702 -0.4734 1.9960 H 0 0 0 0 0 0 + 0.2499 1.1657 1.8085 H 0 0 0 0 0 0 + 0.6962 0.0923 -0.7879 H 0 0 0 0 0 0 + 2.4654 0.5193 -2.1352 H 0 0 0 0 0 0 + 6.1548 2.0089 -0.5120 H 0 0 0 0 0 0 + 5.2211 1.9742 1.6972 H 0 0 0 0 0 0 + -4.1146 1.8535 -1.5571 H 0 0 0 0 0 0 + -4.5981 2.2453 -0.0069 H 0 0 0 0 0 0 + -6.7021 -3.4989 -0.1476 H 0 0 0 0 0 0 + -7.5380 -2.0927 -0.7756 H 0 0 0 0 0 0 + -0.8602 2.2104 0.2709 H 0 0 0 0 0 0 + -2.5398 2.4575 0.6928 H 0 0 0 0 0 0 + -2.0522 2.0278 -0.9844 H 0 0 0 0 0 0 + 3.2387 1.5063 5.6307 H 0 0 0 0 0 0 + 2.2973 0.2550 4.7840 H 0 0 0 0 0 0 + 1.7807 1.9347 4.7031 H 0 0 0 0 0 0 + 3.8380 2.5285 3.4364 H 0 0 0 0 0 0 + 4.3721 0.8121 3.5273 H 0 0 0 0 0 0 + 7.3453 1.9043 -4.8272 H 0 0 0 0 0 0 + 5.6133 2.2118 -5.1013 H 0 0 0 0 0 0 + 6.1837 0.5577 -4.9133 H 0 0 0 0 0 0 + 6.8291 1.0311 -2.5537 H 0 0 0 0 0 0 + 6.2384 2.7180 -2.7482 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 22 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 24 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 25 27 1 0 0 0 + 26 27 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 +M END +> <Name> +9-14i + +> <Family> +J.1 + +> <PC_uM> +0.125000 + +> <TG_uM> +0.022000 + +> <RL_uM> +0.370000 + +> <set> +0 + +$$$$ +9-14j + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -5.4398 0.2049 0.9639 N 0 0 0 0 0 0 + -5.7866 -0.9812 0.4875 C 0 0 0 0 0 0 + -4.9613 -1.7931 -0.1538 N 0 0 0 0 0 0 + -3.7122 -1.4017 -0.3376 C 0 0 0 0 0 0 + -3.2051 -0.1726 0.1007 C 0 0 0 0 0 0 + -4.1712 0.6034 0.7802 C 0 0 0 0 0 0 + -2.9650 -2.2895 -0.9847 N 0 0 0 0 0 0 + -1.6649 -2.0121 -1.2244 C 0 0 0 0 0 0 + -1.0287 -0.8397 -0.8502 C 0 0 0 0 0 0 + -1.8141 0.1233 -0.1849 C 0 0 0 0 0 0 + 0.4400 -0.6830 -1.1877 C 0 0 0 0 0 0 + 1.2820 -0.6682 0.0189 N 0 0 0 0 0 0 + 2.4759 0.0759 -0.0126 C 0 0 0 0 0 0 + 3.2731 0.1159 -1.1722 C 0 0 0 0 0 0 + 4.4680 0.8420 -1.2251 C 0 0 0 0 0 0 + 4.8828 1.5485 -0.1020 C 0 0 0 0 0 0 + 4.1119 1.5274 1.0653 C 0 0 0 0 0 0 + 2.9217 0.7932 1.1251 C 0 0 0 0 0 0 + -3.9088 1.8563 1.3151 N 0 0 0 0 0 0 + -7.0713 -1.3908 0.6690 N 0 0 0 0 0 0 + -1.2007 1.4385 0.2313 C 0 0 0 0 0 0 + 2.0917 0.7748 2.2204 O 0 0 0 0 0 0 + 2.3052 2.5461 3.8540 C 0 0 0 0 0 0 + 2.6375 1.1077 3.4997 C 0 0 0 0 0 0 + 5.1256 0.7769 -2.4227 O 0 0 0 0 0 0 + 6.8985 1.2921 -3.9317 C 0 0 0 0 0 0 + 6.3522 1.5060 -2.5315 C 0 0 0 0 0 0 + 1.3587 -1.8994 0.8109 C 0 0 0 0 0 0 + -1.1261 -2.8018 -1.7467 H 0 0 0 0 0 0 + 0.5453 0.2443 -1.7664 H 0 0 0 0 0 0 + 0.7718 -1.4916 -1.8524 H 0 0 0 0 0 0 + 2.9763 -0.4435 -2.0576 H 0 0 0 0 0 0 + 5.7978 2.1348 -0.0951 H 0 0 0 0 0 0 + 4.4640 2.1173 1.9070 H 0 0 0 0 0 0 + -3.7272 2.5839 0.6281 H 0 0 0 0 0 0 + -3.2013 1.8721 2.0455 H 0 0 0 0 0 0 + -7.3664 -2.2904 0.3189 H 0 0 0 0 0 0 + -7.7239 -0.7912 1.1526 H 0 0 0 0 0 0 + -0.1900 1.5867 -0.1530 H 0 0 0 0 0 0 + -1.1395 1.4993 1.3218 H 0 0 0 0 0 0 + -1.7808 2.2737 -0.1698 H 0 0 0 0 0 0 + 2.6710 2.7920 4.8549 H 0 0 0 0 0 0 + 1.2223 2.7067 3.8267 H 0 0 0 0 0 0 + 2.7456 3.2465 3.1384 H 0 0 0 0 0 0 + 3.7097 0.8954 3.5758 H 0 0 0 0 0 0 + 2.1477 0.4486 4.2255 H 0 0 0 0 0 0 + 7.8415 1.8288 -4.0687 H 0 0 0 0 0 0 + 6.1812 1.6402 -4.6824 H 0 0 0 0 0 0 + 7.0663 0.2265 -4.1208 H 0 0 0 0 0 0 + 7.0804 1.1344 -1.8015 H 0 0 0 0 0 0 + 6.1721 2.5760 -2.3762 H 0 0 0 0 0 0 + 1.8339 -1.7428 1.7848 H 0 0 0 0 0 0 + 1.9289 -2.6636 0.2708 H 0 0 0 0 0 0 + 0.3602 -2.2997 1.0116 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 22 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 24 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 25 27 1 0 0 0 + 26 27 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 28 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 +M END +> <Name> +9-14j + +> <Family> +J.1 + +> <PC_uM> +0.167000 + +> <TG_uM> +0.029000 + +> <RL_uM> +0.530000 + +> <set> +0 + +$$$$ +9-14k + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.5837 -1.5213 1.5086 N 0 0 0 0 0 0 + -4.6882 -2.7788 1.1073 C 0 0 0 0 0 0 + -3.6626 -3.5236 0.7263 N 0 0 0 0 0 0 + -2.4544 -2.9872 0.7483 C 0 0 0 0 0 0 + -2.1886 -1.6753 1.1580 C 0 0 0 0 0 0 + -3.3582 -0.9742 1.5300 C 0 0 0 0 0 0 + -1.4967 -3.8125 0.3394 N 0 0 0 0 0 0 + -0.2190 -3.3759 0.2984 C 0 0 0 0 0 0 + 0.1915 -2.1063 0.6709 C 0 0 0 0 0 0 + -0.8082 -1.2296 1.1388 C 0 0 0 0 0 0 + 1.6637 -1.7641 0.5468 C 0 0 0 0 0 0 + 1.8910 -0.7660 -0.5090 N 0 0 0 0 0 0 + 2.9120 0.1803 -0.3239 C 0 0 0 0 0 0 + 2.6147 1.5192 -0.6465 C 0 0 0 0 0 0 + 3.5539 2.5489 -0.4879 C 0 0 0 0 0 0 + 4.8289 2.2211 -0.0191 C 0 0 0 0 0 0 + 5.1549 0.8975 0.2944 C 0 0 0 0 0 0 + 4.2119 -0.1279 0.1436 C 0 0 0 0 0 0 + -3.3564 0.3452 1.9584 N 0 0 0 0 0 0 + -5.9281 -3.3384 1.0826 N 0 0 0 0 0 0 + -0.4378 0.1591 1.5990 C 0 0 0 0 0 0 + 4.4792 -1.4516 0.3944 O 0 0 0 0 0 0 + 5.7879 -1.7881 0.8497 C 0 0 0 0 0 0 + 3.1977 3.9669 -0.8515 C 0 0 0 0 0 0 + 3.9572 4.9080 -0.2123 F 0 0 0 0 0 0 + 1.9017 4.2937 -0.5591 F 0 0 0 0 0 0 + 3.3465 4.2235 -2.1863 F 0 0 0 0 0 0 + 1.7257 -1.1929 -1.9002 C 0 0 0 0 0 0 + 0.4960 -4.1130 -0.0661 H 0 0 0 0 0 0 + 2.2458 -2.6693 0.3314 H 0 0 0 0 0 0 + 2.0052 -1.4082 1.5277 H 0 0 0 0 0 0 + 1.6169 1.7638 -1.0136 H 0 0 0 0 0 0 + 5.5858 2.9959 0.1036 H 0 0 0 0 0 0 + 6.1643 0.7036 0.6477 H 0 0 0 0 0 0 + -2.9109 0.5021 2.8589 H 0 0 0 0 0 0 + -3.0204 1.0175 1.2733 H 0 0 0 0 0 0 + -6.0440 -4.2931 0.7762 H 0 0 0 0 0 0 + -6.7284 -2.7908 1.3630 H 0 0 0 0 0 0 + -0.8174 0.3410 2.6080 H 0 0 0 0 0 0 + -0.8260 0.9062 0.9008 H 0 0 0 0 0 0 + 0.6394 0.3177 1.6731 H 0 0 0 0 0 0 + 5.8183 -2.8715 1.0001 H 0 0 0 0 0 0 + 6.0043 -1.3123 1.8116 H 0 0 0 0 0 0 + 6.5433 -1.5350 0.0987 H 0 0 0 0 0 0 + 1.6567 -0.3357 -2.5795 H 0 0 0 0 0 0 + 0.8052 -1.7708 -2.0281 H 0 0 0 0 0 0 + 2.5676 -1.8200 -2.2143 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 22 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 24 26 1 0 0 0 + 24 27 1 0 0 0 + 28 45 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 +M END +> <Name> +9-14k + +> <Family> +J.1 + +> <PC_uM> +0.093000 + +> <TG_uM> +0.038000 + +> <RL_uM> +0.230000 + +> <set> +0 + +$$$$ +9-14l + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -4.6292 -2.6458 0.9189 N 0 0 0 0 0 0 + -4.5988 -3.6548 0.0615 C 0 0 0 0 0 0 + -3.4944 -4.1130 -0.5066 N 0 0 0 0 0 0 + -2.3454 -3.5346 -0.2024 C 0 0 0 0 0 0 + -2.2221 -2.4626 0.6898 C 0 0 0 0 0 0 + -3.4639 -2.0560 1.2283 C 0 0 0 0 0 0 + -1.2989 -4.0655 -0.8261 N 0 0 0 0 0 0 + -0.0661 -3.5620 -0.5981 C 0 0 0 0 0 0 + 0.2065 -2.5120 0.2621 C 0 0 0 0 0 0 + -0.8927 -1.9358 0.9303 C 0 0 0 0 0 0 + 1.6413 -2.0558 0.4049 C 0 0 0 0 0 0 + 1.8300 -0.7869 -0.2788 N 0 0 0 0 0 0 + 3.0074 -0.0478 -0.2685 C 0 0 0 0 0 0 + 4.1534 -0.5308 0.3871 C 0 0 0 0 0 0 + 5.3390 0.2003 0.4243 C 0 0 0 0 0 0 + 5.4052 1.4451 -0.1874 C 0 0 0 0 0 0 + 4.2871 1.9804 -0.8363 C 0 0 0 0 0 0 + 3.0695 1.2465 -0.8812 C 0 0 0 0 0 0 + -3.6022 -1.0148 2.1344 N 0 0 0 0 0 0 + -5.7770 -4.2581 -0.2537 N 0 0 0 0 0 0 + -0.6771 -0.7795 1.8772 C 0 0 0 0 0 0 + 4.3788 3.2484 -1.4353 C 0 0 0 0 0 0 + 3.2846 3.8196 -2.0799 C 0 0 0 0 0 0 + 2.0827 3.1298 -2.1301 C 0 0 0 0 0 0 + 1.9769 1.8659 -1.5404 C 0 0 0 0 0 0 + 0.7309 -4.0514 -1.1567 H 0 0 0 0 0 0 + 2.3167 -2.8078 -0.0223 H 0 0 0 0 0 0 + 1.8895 -1.9834 1.4705 H 0 0 0 0 0 0 + 1.0802 -0.5025 -0.9008 H 0 0 0 0 0 0 + 4.1523 -1.5011 0.8792 H 0 0 0 0 0 0 + 6.2119 -0.2046 0.9328 H 0 0 0 0 0 0 + 6.3423 1.9998 -0.1458 H 0 0 0 0 0 0 + -3.1748 -1.1791 3.0425 H 0 0 0 0 0 0 + -3.3389 -0.0992 1.7788 H 0 0 0 0 0 0 + -5.7891 -5.0334 -0.8998 H 0 0 0 0 0 0 + -6.6337 -3.9310 0.1687 H 0 0 0 0 0 0 + 0.3724 -0.5020 1.9966 H 0 0 0 0 0 0 + -1.0307 -1.0382 2.8794 H 0 0 0 0 0 0 + -1.1889 0.1135 1.5061 H 0 0 0 0 0 0 + 5.3132 3.8090 -1.4011 H 0 0 0 0 0 0 + 3.3717 4.8029 -2.5377 H 0 0 0 0 0 0 + 1.2202 3.5712 -2.6266 H 0 0 0 0 0 0 + 1.0094 1.3730 -1.6034 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 25 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 2 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 24 25 2 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +9-14l + +> <Family> +J.1 + +> <PC_uM> +0.100000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.130000 + +> <set> +0 + +$$$$ +9-14m + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 49 0 0 0 0 0 0 0 0999 V2000 + -4.5268 -2.3219 1.6574 N 0 0 0 0 0 0 + -4.5667 -3.5566 1.1804 C 0 0 0 0 0 0 + -3.5092 -4.2119 0.7287 N 0 0 0 0 0 0 + -2.3356 -3.6038 0.7540 C 0 0 0 0 0 0 + -2.1385 -2.3038 1.2341 C 0 0 0 0 0 0 + -3.3363 -1.7022 1.6826 C 0 0 0 0 0 0 + -1.3408 -4.3444 0.2771 N 0 0 0 0 0 0 + -0.0921 -3.8308 0.2394 C 0 0 0 0 0 0 + 0.2510 -2.5617 0.6762 C 0 0 0 0 0 0 + -0.7894 -1.7711 1.2046 C 0 0 0 0 0 0 + 1.6974 -2.1286 0.5521 C 0 0 0 0 0 0 + 1.8675 -1.1082 -0.4955 N 0 0 0 0 0 0 + 2.9210 -0.1865 -0.3241 C 0 0 0 0 0 0 + 4.2059 -0.6348 0.0294 C 0 0 0 0 0 0 + 5.2651 0.2577 0.1777 C 0 0 0 0 0 0 + 5.0613 1.6187 -0.0283 C 0 0 0 0 0 0 + 3.7970 2.1082 -0.3835 C 0 0 0 0 0 0 + 2.7095 1.2092 -0.5360 C 0 0 0 0 0 0 + -3.4010 -0.4152 2.1964 N 0 0 0 0 0 0 + -5.7702 -4.1906 1.1525 N 0 0 0 0 0 0 + -0.4944 -0.3869 1.7287 C 0 0 0 0 0 0 + 3.6046 3.4856 -0.5851 C 0 0 0 0 0 0 + 2.3523 3.9929 -0.9297 C 0 0 0 0 0 0 + 1.2746 3.1295 -1.0750 C 0 0 0 0 0 0 + 1.4518 1.7580 -0.8790 C 0 0 0 0 0 0 + 1.6962 -1.5351 -1.8882 C 0 0 0 0 0 0 + 0.6575 -4.5026 -0.1779 H 0 0 0 0 0 0 + 2.3390 -2.9925 0.3328 H 0 0 0 0 0 0 + 2.0233 -1.7594 1.5337 H 0 0 0 0 0 0 + 4.4020 -1.6953 0.1761 H 0 0 0 0 0 0 + 6.2530 -0.1104 0.4486 H 0 0 0 0 0 0 + 5.9046 2.2985 0.0917 H 0 0 0 0 0 0 + -2.9208 -0.2838 3.0831 H 0 0 0 0 0 0 + -3.1457 0.3203 1.5421 H 0 0 0 0 0 0 + -5.8349 -5.1324 0.7950 H 0 0 0 0 0 0 + -6.5936 -3.7145 1.4908 H 0 0 0 0 0 0 + -0.8054 -0.3024 2.7738 H 0 0 0 0 0 0 + -0.9974 0.3662 1.1153 H 0 0 0 0 0 0 + 0.5677 -0.1363 1.7228 H 0 0 0 0 0 0 + 4.4361 4.1812 -0.4719 H 0 0 0 0 0 0 + 2.2205 5.0626 -1.0810 H 0 0 0 0 0 0 + 0.2932 3.5189 -1.3392 H 0 0 0 0 0 0 + 0.5866 1.1057 -0.9931 H 0 0 0 0 0 0 + 1.6994 -0.6842 -2.5786 H 0 0 0 0 0 0 + 0.7385 -2.0471 -2.0233 H 0 0 0 0 0 0 + 2.4966 -2.2229 -2.1835 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 25 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 2 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 24 25 2 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +9-14m + +> <Family> +J.1 + +> <PC_uM> +0.150000 + +> <TG_uM> +0.016000 + +> <RL_uM> +0.140000 + +> <set> +1 + +$$$$ +9-15a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -4.9926 -0.3128 0.5250 N 0 0 0 0 0 0 + -4.9549 -1.6082 0.8284 C 0 0 0 0 0 0 + -3.8952 -2.2382 1.3271 N 0 0 0 0 0 0 + -2.7911 -1.5349 1.5287 C 0 0 0 0 0 0 + -2.7143 -0.1727 1.2472 C 0 0 0 0 0 0 + -3.8851 0.4032 0.7525 C 0 0 0 0 0 0 + -1.7412 -2.2024 2.0158 N 0 0 0 0 0 0 + -0.5777 -1.5361 2.2339 C 0 0 0 0 0 0 + -0.3964 -0.1860 1.9899 C 0 0 0 0 0 0 + -1.4910 0.5032 1.4750 C 0 0 0 0 0 0 + 0.9279 0.4833 2.2368 C 0 0 0 0 0 0 + 1.7872 0.3162 1.0769 N 0 0 0 0 0 0 + 3.1128 0.7332 1.0108 C 0 0 0 0 0 0 + 3.7116 1.4032 2.0920 C 0 0 0 0 0 0 + 5.0436 1.8108 2.0541 C 0 0 0 0 0 0 + 5.8188 1.5431 0.9337 C 0 0 0 0 0 0 + 5.2780 0.8565 -0.1590 C 0 0 0 0 0 0 + 3.9202 0.4340 -0.1346 C 0 0 0 0 0 0 + -3.9615 1.7387 0.4003 N 0 0 0 0 0 0 + -6.0823 -2.3393 0.6121 N 0 0 0 0 0 0 + 6.0893 0.5839 -1.2736 C 0 0 0 0 0 0 + 5.5904 -0.1088 -2.3741 C 0 0 0 0 0 0 + 4.2725 -0.5408 -2.3717 C 0 0 0 0 0 0 + 3.4526 -0.2751 -1.2703 C 0 0 0 0 0 0 + 0.2363 -2.1474 2.6212 H 0 0 0 0 0 0 + -1.3988 1.5632 1.2456 H 0 0 0 0 0 0 + 1.3874 0.0395 3.1286 H 0 0 0 0 0 0 + 0.7678 1.5482 2.4453 H 0 0 0 0 0 0 + 1.3199 0.0521 0.2145 H 0 0 0 0 0 0 + 3.1459 1.6380 2.9912 H 0 0 0 0 0 0 + 5.4753 2.3384 2.9028 H 0 0 0 0 0 0 + 6.8580 1.8711 0.9258 H 0 0 0 0 0 0 + -3.4888 2.4219 0.9833 H 0 0 0 0 0 0 + -4.8656 2.0403 0.0480 H 0 0 0 0 0 0 + -6.0921 -3.3254 0.8278 H 0 0 0 0 0 0 + -6.9027 -1.8903 0.2322 H 0 0 0 0 0 0 + 7.1295 0.9097 -1.2923 H 0 0 0 0 0 0 + 6.2329 -0.3132 -3.2283 H 0 0 0 0 0 0 + 3.8753 -1.0882 -3.2249 H 0 0 0 0 0 0 + 2.4301 -0.6441 -1.3159 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +9-15a + +> <Family> +J.1 + +> <PC_uM> +0.260000 + +> <TG_uM> +0.150000 + +> <RL_uM> +0.230000 + +> <set> +1 + +$$$$ +9-15b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.9636 -0.2319 -0.5012 N 0 0 0 0 0 0 + -4.9909 -1.5369 -0.2405 C 0 0 0 0 0 0 + -3.9616 -2.2372 0.2272 N 0 0 0 0 0 0 + -2.8216 -1.5983 0.4434 C 0 0 0 0 0 0 + -2.6773 -0.2330 0.2090 C 0 0 0 0 0 0 + -3.8194 0.4185 -0.2585 C 0 0 0 0 0 0 + -1.8033 -2.3348 0.8975 N 0 0 0 0 0 0 + -0.6057 -1.7366 1.1298 C 0 0 0 0 0 0 + -0.3583 -0.3897 0.9338 C 0 0 0 0 0 0 + -1.4207 0.3718 0.4529 C 0 0 0 0 0 0 + 0.9970 0.2074 1.1963 C 0 0 0 0 0 0 + 1.7578 0.2740 -0.0391 N 0 0 0 0 0 0 + 3.0489 0.7507 -0.1334 C 0 0 0 0 0 0 + 3.6799 0.7554 -1.3861 C 0 0 0 0 0 0 + 4.9923 1.2164 -1.5427 C 0 0 0 0 0 0 + 5.6952 1.6806 -0.4371 C 0 0 0 0 0 0 + 5.0945 1.6847 0.8170 C 0 0 0 0 0 0 + 3.7807 1.2207 0.9639 C 0 0 0 0 0 0 + -3.8278 1.7667 -0.5680 N 0 0 0 0 0 0 + -6.1565 -2.2011 -0.4694 N 0 0 0 0 0 0 + 7.3089 2.2487 -0.6196 Cl 0 0 0 0 0 0 + 0.1773 -2.4029 1.4888 H 0 0 0 0 0 0 + -1.2752 1.4333 0.2615 H 0 0 0 0 0 0 + 1.5256 -0.4013 1.9403 H 0 0 0 0 0 0 + 0.8707 1.2092 1.6253 H 0 0 0 0 0 0 + 1.2817 -0.0109 -0.8933 H 0 0 0 0 0 0 + 3.1487 0.3939 -2.2659 H 0 0 0 0 0 0 + 5.4502 1.2058 -2.5287 H 0 0 0 0 0 0 + 5.6350 2.0446 1.6894 H 0 0 0 0 0 0 + 3.3465 1.2391 1.9613 H 0 0 0 0 0 0 + -3.3150 2.4054 0.0314 H 0 0 0 0 0 0 + -4.7162 2.1269 -0.9045 H 0 0 0 0 0 0 + -6.2168 -3.1912 -0.2824 H 0 0 0 0 0 0 + -6.9567 -1.6973 -0.8229 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +9-15b + +> <Family> +J.1 + +> <PC_uM> +0.970000 + +> <TG_uM> +0.300000 + +> <RL_uM> +0.720000 + +> <set> +0 + +$$$$ +9-15c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.6202 -1.3563 -0.3519 N 0 0 0 0 0 0 + -5.5423 -2.6169 0.0677 C 0 0 0 0 0 0 + -4.4705 -3.1601 0.6375 N 0 0 0 0 0 0 + -3.3966 -2.4006 0.7934 C 0 0 0 0 0 0 + -3.3634 -1.0668 0.3931 C 0 0 0 0 0 0 + -4.5437 -0.5818 -0.1717 C 0 0 0 0 0 0 + -2.3325 -2.9824 1.3540 N 0 0 0 0 0 0 + -1.1978 -2.2565 1.5311 C 0 0 0 0 0 0 + -1.0613 -0.9270 1.1732 C 0 0 0 0 0 0 + -2.1702 -0.3277 0.5816 C 0 0 0 0 0 0 + 0.2312 -0.1870 1.3810 C 0 0 0 0 0 0 + 1.0675 -0.3108 0.1999 N 0 0 0 0 0 0 + 2.3372 0.2199 0.0764 C 0 0 0 0 0 0 + 3.0404 0.0057 -1.1167 C 0 0 0 0 0 0 + 4.3258 0.5181 -1.2930 C 0 0 0 0 0 0 + 4.9553 1.2107 -0.2579 C 0 0 0 0 0 0 + 4.2703 1.4586 0.9388 C 0 0 0 0 0 0 + 2.9697 0.9553 1.0938 C 0 0 0 0 0 0 + -4.6607 0.7119 -0.6469 N 0 0 0 0 0 0 + -6.6388 -3.4056 -0.0995 N 0 0 0 0 0 0 + 4.9874 0.2711 -2.4685 O 0 0 0 0 0 0 + 4.6515 1.2738 -3.4341 C 0 0 0 0 0 0 + 4.9515 2.1883 1.8804 O 0 0 0 0 0 0 + 4.2757 2.4731 3.1030 C 0 0 0 0 0 0 + 6.2203 1.7140 -0.4478 O 0 0 0 0 0 0 + 7.1938 0.7528 -0.0245 C 0 0 0 0 0 0 + -0.3703 -2.8013 1.9831 H 0 0 0 0 0 0 + -2.1112 0.7108 0.2614 H 0 0 0 0 0 0 + 0.7438 -0.5950 2.2610 H 0 0 0 0 0 0 + 0.0154 0.8683 1.5895 H 0 0 0 0 0 0 + 0.6639 -0.7927 -0.6018 H 0 0 0 0 0 0 + 2.5836 -0.5651 -1.9230 H 0 0 0 0 0 0 + 2.4305 1.1330 2.0187 H 0 0 0 0 0 0 + -4.2230 1.4631 -0.1233 H 0 0 0 0 0 0 + -5.5680 0.9459 -1.0397 H 0 0 0 0 0 0 + -6.6176 -4.3683 0.2028 H 0 0 0 0 0 0 + -7.4674 -3.0231 -0.5312 H 0 0 0 0 0 0 + 5.2303 1.0711 -4.3402 H 0 0 0 0 0 0 + 4.9190 2.2739 -3.0754 H 0 0 0 0 0 0 + 3.5877 1.2308 -3.6920 H 0 0 0 0 0 0 + 4.9560 3.0579 3.7294 H 0 0 0 0 0 0 + 4.0339 1.5523 3.6435 H 0 0 0 0 0 0 + 3.3811 3.0787 2.9258 H 0 0 0 0 0 0 + 8.1838 1.1886 -0.1880 H 0 0 0 0 0 0 + 7.1251 -0.1672 -0.6151 H 0 0 0 0 0 0 + 7.0931 0.5295 1.0432 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +9-15c + +> <Family> +J.1 + +> <PC_uM> +2.000000 + +> <TG_uM> +0.130000 + +> <RL_uM> +0.810000 + +> <set> +0 + +$$$$ +9-16d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.1436 -0.7906 -0.4527 N 0 0 0 0 0 0 + -5.0617 -2.0798 -0.1312 C 0 0 0 0 0 0 + -3.9936 -2.6588 0.4097 N 0 0 0 0 0 0 + -2.9276 -1.9068 0.6382 C 0 0 0 0 0 0 + -2.8985 -0.5462 0.3412 C 0 0 0 0 0 0 + -4.0752 -0.0257 -0.1989 C 0 0 0 0 0 0 + -1.8668 -2.5232 1.1681 N 0 0 0 0 0 0 + -0.7397 -1.8065 1.4152 C 0 0 0 0 0 0 + -0.6070 -0.4533 1.1589 C 0 0 0 0 0 0 + -1.7126 0.1828 0.5993 C 0 0 0 0 0 0 + 0.6792 0.2787 1.4383 C 0 0 0 0 0 0 + 1.5273 0.2460 0.2609 N 0 0 0 0 0 0 + 2.7998 0.7895 0.1527 C 0 0 0 0 0 0 + 3.4592 0.6063 -1.0808 C 0 0 0 0 0 0 + 4.7493 1.0883 -1.3242 C 0 0 0 0 0 0 + 5.4107 1.7758 -0.3167 C 0 0 0 0 0 0 + 4.7874 1.9723 0.9200 C 0 0 0 0 0 0 + 3.4936 1.4869 1.1681 C 0 0 0 0 0 0 + -4.1950 1.3012 -0.5717 N 0 0 0 0 0 0 + -6.1495 -2.8605 -0.3750 N 0 0 0 0 0 0 + 5.2386 0.8226 -2.5730 O 0 0 0 0 0 0 + 6.5657 1.2673 -2.8506 C 0 0 0 0 0 0 + 2.8499 1.6617 2.3675 O 0 0 0 0 0 0 + 3.5374 2.3558 3.4056 C 0 0 0 0 0 0 + 0.0850 -2.3791 1.8370 H 0 0 0 0 0 0 + -1.6558 1.2425 0.3579 H 0 0 0 0 0 0 + 1.1774 -0.1975 2.2912 H 0 0 0 0 0 0 + 0.4427 1.3125 1.7173 H 0 0 0 0 0 0 + 1.1244 -0.1805 -0.5719 H 0 0 0 0 0 0 + 2.9526 0.0670 -1.8815 H 0 0 0 0 0 0 + 6.4121 2.1759 -0.4508 H 0 0 0 0 0 0 + 5.3501 2.5166 1.6745 H 0 0 0 0 0 0 + -3.7699 2.0105 0.0170 H 0 0 0 0 0 0 + -5.0982 1.5609 -0.9579 H 0 0 0 0 0 0 + -6.1225 -3.8447 -0.1531 H 0 0 0 0 0 0 + -6.9748 -2.4514 -0.7881 H 0 0 0 0 0 0 + 6.8098 0.9662 -3.8736 H 0 0 0 0 0 0 + 7.2883 0.7906 -2.1803 H 0 0 0 0 0 0 + 6.6337 2.3587 -2.7980 H 0 0 0 0 0 0 + 2.8765 2.3866 4.2771 H 0 0 0 0 0 0 + 3.7503 3.3891 3.1133 H 0 0 0 0 0 0 + 4.4493 1.8255 3.6983 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 23 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +9-16d + +> <Family> +J.1 + +> <PC_uM> +0.750000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.460000 + +> <set> +0 + +$$$$ +25-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 34 36 0 0 0 0 0 0 0 0999 V2000 + -4.9397 0.1292 -0.0740 N 0 0 0 0 0 0 + -4.9930 -1.1876 0.1122 C 0 0 0 0 0 0 + -3.9312 -1.9728 0.2671 N 0 0 0 0 0 0 + -2.7323 -1.4116 0.2246 C 0 0 0 0 0 0 + -2.5545 -0.0454 0.0361 C 0 0 0 0 0 0 + -3.7281 0.6981 -0.0917 C 0 0 0 0 0 0 + -1.6874 -2.2275 0.3685 N 0 0 0 0 0 0 + -0.4314 -1.7025 0.3220 C 0 0 0 0 0 0 + -0.1293 -0.3608 0.1318 C 0 0 0 0 0 0 + -1.2345 0.4711 -0.0133 C 0 0 0 0 0 0 + 1.1385 0.1696 0.0820 N 0 0 0 0 0 0 + 2.3574 -0.6094 0.2215 C 0 0 0 0 0 0 + 3.5599 0.3011 0.1200 C 0 0 0 0 0 0 + 4.1454 0.5730 -1.1256 C 0 0 0 0 0 0 + 5.2459 1.4271 -1.2201 C 0 0 0 0 0 0 + 5.7672 2.0238 -0.0734 C 0 0 0 0 0 0 + 5.1868 1.7711 1.1684 C 0 0 0 0 0 0 + 4.0863 0.9174 1.2653 C 0 0 0 0 0 0 + -3.7194 2.0630 -0.3155 N 0 0 0 0 0 0 + -6.2221 -1.7711 0.1457 N 0 0 0 0 0 0 + 0.3559 -2.4427 0.4486 H 0 0 0 0 0 0 + -1.0822 1.5368 -0.1721 H 0 0 0 0 0 0 + 1.2515 1.1712 -0.0657 H 0 0 0 0 0 0 + 2.4158 -1.3770 -0.5600 H 0 0 0 0 0 0 + 2.3753 -1.1275 1.1883 H 0 0 0 0 0 0 + 3.7434 0.1195 -2.0310 H 0 0 0 0 0 0 + 5.6954 1.6292 -2.1910 H 0 0 0 0 0 0 + 6.6246 2.6904 -0.1481 H 0 0 0 0 0 0 + 5.5900 2.2418 2.0635 H 0 0 0 0 0 0 + 3.6375 0.7348 2.2412 H 0 0 0 0 0 0 + -3.0316 2.6301 0.1699 H 0 0 0 0 0 0 + -4.6363 2.4929 -0.3975 H 0 0 0 0 0 0 + -6.3023 -2.7676 0.2848 H 0 0 0 0 0 0 + -7.0483 -1.2026 0.0306 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 22 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 +M END +> <Name> +25-9 + +> <Family> +J.1 + +> <PC_uM> +2.700000 + +> <TG_uM> +0.520000 + +> <RL_uM> +2.100000 + +> <set> +1 + +$$$$ +25-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.6562 -0.1242 0.7060 N 0 0 0 0 0 0 + -4.5910 -1.4454 0.8499 C 0 0 0 0 0 0 + -3.4952 -2.1738 0.6562 N 0 0 0 0 0 0 + -2.3914 -1.5448 0.2832 C 0 0 0 0 0 0 + -2.3396 -0.1692 0.1015 C 0 0 0 0 0 0 + -3.5320 0.5106 0.3529 C 0 0 0 0 0 0 + -1.3149 -2.3003 0.0763 N 0 0 0 0 0 0 + -0.1558 -1.7024 -0.3236 C 0 0 0 0 0 0 + 0.0328 -0.3394 -0.5425 C 0 0 0 0 0 0 + -1.1166 0.4201 -0.3179 C 0 0 0 0 0 0 + 1.2269 0.2270 -0.9534 N 0 0 0 0 0 0 + 2.5245 -0.4568 -0.8059 C 0 0 0 0 0 0 + 3.5403 0.4099 -0.0852 C 0 0 0 0 0 0 + 4.7402 0.7730 -0.7156 C 0 0 0 0 0 0 + 5.6786 1.5640 -0.0503 C 0 0 0 0 0 0 + 5.4313 1.9975 1.2510 C 0 0 0 0 0 0 + 4.2473 1.6372 1.8917 C 0 0 0 0 0 0 + 3.3076 0.8452 1.2291 C 0 0 0 0 0 0 + -3.6547 1.8780 0.1844 N 0 0 0 0 0 0 + -5.7277 -2.0975 1.2165 N 0 0 0 0 0 0 + 1.2312 1.5354 -1.6154 C 0 0 0 0 0 0 + 0.6450 -2.4185 -0.4954 H 0 0 0 0 0 0 + -1.0896 1.4992 -0.4526 H 0 0 0 0 0 0 + 2.8898 -0.7338 -1.8023 H 0 0 0 0 0 0 + 2.4551 -1.3866 -0.2319 H 0 0 0 0 0 0 + 4.9510 0.4430 -1.7322 H 0 0 0 0 0 0 + 6.6054 1.8414 -0.5494 H 0 0 0 0 0 0 + 6.1637 2.6153 1.7675 H 0 0 0 0 0 0 + 4.0546 1.9733 2.9088 H 0 0 0 0 0 0 + 2.3855 0.5703 1.7395 H 0 0 0 0 0 0 + -2.8859 2.4729 0.4767 H 0 0 0 0 0 0 + -4.5761 2.2548 0.3874 H 0 0 0 0 0 0 + -5.7209 -3.1018 1.3163 H 0 0 0 0 0 0 + -6.5794 -1.5751 1.3576 H 0 0 0 0 0 0 + 2.1686 1.7125 -2.1536 H 0 0 0 0 0 0 + 1.1078 2.3371 -0.8795 H 0 0 0 0 0 0 + 0.4309 1.6040 -2.3617 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 12 1 0 0 0 + 11 21 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +25-10 + +> <Family> +J.1 + +> <PC_uM> +0.068000 + +> <TG_uM> +0.032000 + +> <RL_uM> +0.140000 + +> <set> +0 + +$$$$ +25-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.7019 -0.3951 0.4244 N 0 0 0 0 0 0 + -5.8076 -1.7019 0.6535 C 0 0 0 0 0 0 + -4.7774 -2.5278 0.8098 N 0 0 0 0 0 0 + -3.5567 -2.0213 0.7228 C 0 0 0 0 0 0 + -3.3246 -0.6707 0.4868 C 0 0 0 0 0 0 + -4.4677 0.1192 0.3616 C 0 0 0 0 0 0 + -2.5449 -2.8774 0.8695 N 0 0 0 0 0 0 + -1.2689 -2.4099 0.7782 C 0 0 0 0 0 0 + -0.9136 -1.0892 0.5385 C 0 0 0 0 0 0 + -1.9850 -0.2144 0.3911 C 0 0 0 0 0 0 + 0.3748 -0.6168 0.4425 N 0 0 0 0 0 0 + 1.5597 -1.4450 0.5836 C 0 0 0 0 0 0 + 2.7961 -0.5915 0.4216 C 0 0 0 0 0 0 + 3.3679 -0.3994 -0.8442 C 0 0 0 0 0 0 + 4.4988 0.4056 -0.9870 C 0 0 0 0 0 0 + 5.0946 1.0034 0.1303 C 0 0 0 0 0 0 + 4.4946 0.8676 1.3872 C 0 0 0 0 0 0 + 3.3650 0.0554 1.5314 C 0 0 0 0 0 0 + -4.4054 1.4749 0.0943 N 0 0 0 0 0 0 + -7.0596 -2.2296 0.7325 N 0 0 0 0 0 0 + 4.9725 1.4289 2.5426 O 0 0 0 0 0 0 + 5.1794 2.8409 2.4429 C 0 0 0 0 0 0 + 6.2404 1.7395 -0.0329 O 0 0 0 0 0 0 + 7.3860 0.9000 0.1516 C 0 0 0 0 0 0 + 5.0547 0.5248 -2.2355 O 0 0 0 0 0 0 + 4.5873 1.7239 -2.8638 C 0 0 0 0 0 0 + -0.5118 -3.1798 0.9106 H 0 0 0 0 0 0 + -1.7908 0.8380 0.1946 H 0 0 0 0 0 0 + 0.5249 0.3744 0.2632 H 0 0 0 0 0 0 + 1.5659 -2.2417 -0.1705 H 0 0 0 0 0 0 + 1.5785 -1.9283 1.5682 H 0 0 0 0 0 0 + 2.9325 -0.8787 -1.7194 H 0 0 0 0 0 0 + 2.9166 -0.0673 2.5168 H 0 0 0 0 0 0 + -3.6827 2.0261 0.5462 H 0 0 0 0 0 0 + -5.3047 1.9418 0.0193 H 0 0 0 0 0 0 + -7.1797 -3.2169 0.9048 H 0 0 0 0 0 0 + -7.8628 -1.6291 0.6176 H 0 0 0 0 0 0 + 5.0356 3.2671 3.4406 H 0 0 0 0 0 0 + 4.4654 3.3239 1.7659 H 0 0 0 0 0 0 + 6.2081 3.0512 2.1372 H 0 0 0 0 0 0 + 8.2774 1.5185 0.0116 H 0 0 0 0 0 0 + 7.4112 0.0942 -0.5900 H 0 0 0 0 0 0 + 7.4149 0.4873 1.1659 H 0 0 0 0 0 0 + 5.0187 1.7634 -3.8684 H 0 0 0 0 0 0 + 4.9171 2.6138 -2.3173 H 0 0 0 0 0 0 + 3.4960 1.7183 -2.9621 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +25-11 + +> <Family> +J.1 + +> <PC_uM> +14.100000 + +> <TG_uM> +0.350000 + +> <RL_uM> +3.300000 + +> <set> +0 + +$$$$ +25-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -4.4756 -3.4240 -0.5764 N 0 0 0 0 0 0 + -4.2294 -4.4500 0.2343 C 0 0 0 0 0 0 + -3.1873 -4.5296 1.0556 N 0 0 0 0 0 0 + -2.3247 -3.5243 1.0630 C 0 0 0 0 0 0 + -2.4769 -2.4017 0.2593 C 0 0 0 0 0 0 + -3.6159 -2.3984 -0.5472 C 0 0 0 0 0 0 + -1.2860 -3.6372 1.8877 N 0 0 0 0 0 0 + -0.3646 -2.6331 1.9253 C 0 0 0 0 0 0 + -0.3907 -1.4629 1.1663 C 0 0 0 0 0 0 + -1.4938 -1.3754 0.3187 C 0 0 0 0 0 0 + 0.5826 -0.4814 1.2535 N 0 0 0 0 0 0 + 0.7763 0.5356 0.2058 C 0 0 0 0 0 0 + 2.2450 0.7495 -0.1177 C 0 0 0 0 0 0 + 2.8102 2.0288 -0.0210 C 0 0 0 0 0 0 + 4.1511 2.2235 -0.3451 C 0 0 0 0 0 0 + 4.9536 1.1405 -0.7211 C 0 0 0 0 0 0 + 4.4007 -0.1424 -0.8518 C 0 0 0 0 0 0 + 3.0465 -0.3268 -0.5510 C 0 0 0 0 0 0 + -3.9003 -1.3665 -1.4237 N 0 0 0 0 0 0 + -5.1079 -5.4891 0.2212 N 0 0 0 0 0 0 + 5.2565 -1.1278 -1.2716 O 0 0 0 0 0 0 + 4.7306 -2.4499 -1.3621 C 0 0 0 0 0 0 + 6.2781 1.3509 -1.0284 O 0 0 0 0 0 0 + 7.0747 1.2207 0.1545 C 0 0 0 0 0 0 + 4.6802 3.4820 -0.2163 O 0 0 0 0 0 0 + 4.5960 4.1754 -1.4665 C 0 0 0 0 0 0 + 1.3354 -0.3291 2.5032 C 0 0 0 0 0 0 + 0.4511 -2.8292 2.6189 H 0 0 0 0 0 0 + -1.6400 -0.4966 -0.3039 H 0 0 0 0 0 0 + 0.3082 1.4718 0.5328 H 0 0 0 0 0 0 + 0.3038 0.2540 -0.7423 H 0 0 0 0 0 0 + 2.2071 2.8750 0.3026 H 0 0 0 0 0 0 + 2.5769 -1.3045 -0.6355 H 0 0 0 0 0 0 + -3.7280 -0.4129 -1.1224 H 0 0 0 0 0 0 + -4.7529 -1.4852 -1.9637 H 0 0 0 0 0 0 + -4.9566 -6.2851 0.8231 H 0 0 0 0 0 0 + -5.9085 -5.4576 -0.3931 H 0 0 0 0 0 0 + 5.5423 -3.1092 -1.6843 H 0 0 0 0 0 0 + 3.9365 -2.5055 -2.1136 H 0 0 0 0 0 0 + 4.3820 -2.8026 -0.3860 H 0 0 0 0 0 0 + 8.1192 1.3804 -0.1285 H 0 0 0 0 0 0 + 6.9885 0.2162 0.5828 H 0 0 0 0 0 0 + 6.8055 1.9771 0.8993 H 0 0 0 0 0 0 + 5.0362 5.1671 -1.3274 H 0 0 0 0 0 0 + 3.5527 4.3061 -1.7741 H 0 0 0 0 0 0 + 5.1630 3.6586 -2.2483 H 0 0 0 0 0 0 + 0.6757 -0.4140 3.3745 H 0 0 0 0 0 0 + 1.8122 0.6545 2.5731 H 0 0 0 0 0 0 + 2.1201 -1.0899 2.5718 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +25-12 + +> <Family> +J.1 + +> <PC_uM> +0.061000 + +> <TG_uM> +0.014000 + +> <RL_uM> +0.033000 + +> <set> +2 + +$$$$ +25-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -4.9993 -2.4402 2.5562 N 0 0 0 0 0 0 + -4.8543 -3.6958 2.1400 C 0 0 0 0 0 0 + -3.8078 -4.1483 1.4549 N 0 0 0 0 0 0 + -2.8431 -3.2916 1.1542 C 0 0 0 0 0 0 + -2.8842 -1.9576 1.5397 C 0 0 0 0 0 0 + -4.0125 -1.5808 2.2714 C 0 0 0 0 0 0 + -1.8208 -3.7737 0.4474 N 0 0 0 0 0 0 + -0.8087 -2.9332 0.0938 C 0 0 0 0 0 0 + -0.7404 -1.5839 0.4067 C 0 0 0 0 0 0 + -1.8124 -1.1070 1.1577 C 0 0 0 0 0 0 + 0.2747 -0.7275 0.0520 N 0 0 0 0 0 0 + 1.3959 -1.0383 -0.8310 C 0 0 0 0 0 0 + 2.5550 -0.1099 -0.4842 C 0 0 0 0 0 0 + 2.5105 1.2644 -0.7699 C 0 0 0 0 0 0 + 3.5805 2.0902 -0.4279 C 0 0 0 0 0 0 + 4.6782 1.5599 0.2606 C 0 0 0 0 0 0 + 4.7600 0.1866 0.5354 C 0 0 0 0 0 0 + 3.6892 -0.6354 0.1672 C 0 0 0 0 0 0 + -4.2310 -0.2777 2.6786 N 0 0 0 0 0 0 + -5.8459 -4.5817 2.4285 N 0 0 0 0 0 0 + 5.9012 -0.2433 1.1629 O 0 0 0 0 0 0 + 6.0245 -1.6461 1.4004 C 0 0 0 0 0 0 + 5.7211 2.3877 0.6097 O 0 0 0 0 0 0 + 5.4646 2.9636 1.8948 C 0 0 0 0 0 0 + 3.5595 3.4367 -0.6864 O 0 0 0 0 0 0 + 3.3953 3.7157 -2.0810 C 0 0 0 0 0 0 + 0.9733 -0.9090 -2.2971 C 0 0 0 0 0 0 + -0.0234 -3.4207 -0.4790 H 0 0 0 0 0 0 + -1.8341 -0.0582 1.4467 H 0 0 0 0 0 0 + 0.1909 0.2481 0.3325 H 0 0 0 0 0 0 + 1.7354 -2.0692 -0.6667 H 0 0 0 0 0 0 + 1.6277 1.6902 -1.2414 H 0 0 0 0 0 0 + 3.7073 -1.6992 0.3852 H 0 0 0 0 0 0 + -3.4435 0.2770 3.0002 H 0 0 0 0 0 0 + -5.0956 -0.1192 3.1880 H 0 0 0 0 0 0 + -5.7727 -5.5378 2.1121 H 0 0 0 0 0 0 + -6.6554 -4.2785 2.9497 H 0 0 0 0 0 0 + 7.0010 -1.8211 1.8627 H 0 0 0 0 0 0 + 5.9938 -2.2123 0.4630 H 0 0 0 0 0 0 + 5.2566 -1.9923 2.1004 H 0 0 0 0 0 0 + 6.2857 3.6498 2.1229 H 0 0 0 0 0 0 + 5.4382 2.1920 2.6727 H 0 0 0 0 0 0 + 4.5311 3.5384 1.9025 H 0 0 0 0 0 0 + 3.6698 4.7621 -2.2423 H 0 0 0 0 0 0 + 2.3515 3.5879 -2.3844 H 0 0 0 0 0 0 + 4.0572 3.0949 -2.6957 H 0 0 0 0 0 0 + 1.8326 -1.0372 -2.9646 H 0 0 0 0 0 0 + 0.5190 0.0643 -2.5092 H 0 0 0 0 0 0 + 0.2306 -1.6718 -2.5550 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +25-13 + +> <Family> +J.1 + +> <PC_uM> +9.200000 + +> <TG_uM> +0.194000 + +> <RL_uM> +1.270000 + +> <set> +1 + +$$$$ +25-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -5.9822 -0.8724 -0.9306 N 0 0 0 0 0 0 + -6.0606 -2.0902 -0.3992 C 0 0 0 0 0 0 + -5.0179 -2.8004 0.0204 N 0 0 0 0 0 0 + -3.8123 -2.2671 -0.1052 C 0 0 0 0 0 0 + -3.6086 -1.0018 -0.6452 C 0 0 0 0 0 0 + -4.7650 -0.3249 -1.0338 C 0 0 0 0 0 0 + -2.7866 -3.0092 0.3135 N 0 0 0 0 0 0 + -1.5241 -2.5112 0.1988 C 0 0 0 0 0 0 + -1.1959 -1.2721 -0.3346 C 0 0 0 0 0 0 + -2.2819 -0.5128 -0.7574 C 0 0 0 0 0 0 + 0.0777 -0.7615 -0.4368 N 0 0 0 0 0 0 + 1.2760 -1.4670 -0.0114 C 0 0 0 0 0 0 + 2.4878 -0.5841 -0.2000 C 0 0 0 0 0 0 + 3.0669 -0.4733 -1.4731 C 0 0 0 0 0 0 + 4.2063 0.3121 -1.6841 C 0 0 0 0 0 0 + 4.7941 1.0118 -0.6268 C 0 0 0 0 0 0 + 4.1960 0.9458 0.6447 C 0 0 0 0 0 0 + 3.0512 0.1537 0.8514 C 0 0 0 0 0 0 + -4.7286 0.9286 -1.6173 N 0 0 0 0 0 0 + -7.2960 -2.6477 -0.2770 N 0 0 0 0 0 0 + 5.9458 1.7468 -0.7316 O 0 0 0 0 0 0 + 6.5640 1.8221 -2.0145 C 0 0 0 0 0 0 + 4.7378 1.5678 1.7474 O 0 0 0 0 0 0 + 4.7909 2.9911 1.6033 C 0 0 0 0 0 0 + 2.5196 0.0372 2.1143 O 0 0 0 0 0 0 + 1.6028 1.1073 2.3710 C 0 0 0 0 0 0 + -0.7546 -3.1854 0.5686 H 0 0 0 0 0 0 + -2.1090 0.4728 -1.1850 H 0 0 0 0 0 0 + 0.2122 0.1288 -0.9124 H 0 0 0 0 0 0 + 1.4055 -2.3840 -0.6001 H 0 0 0 0 0 0 + 1.1918 -1.7748 1.0373 H 0 0 0 0 0 0 + 2.6381 -1.0168 -2.3157 H 0 0 0 0 0 0 + 4.6168 0.3364 -2.6905 H 0 0 0 0 0 0 + -4.0612 1.6082 -1.2670 H 0 0 0 0 0 0 + -5.6347 1.3170 -1.8630 H 0 0 0 0 0 0 + -7.3947 -3.5696 0.1220 H 0 0 0 0 0 0 + -8.1084 -2.1346 -0.5866 H 0 0 0 0 0 0 + 7.4567 2.4472 -1.9162 H 0 0 0 0 0 0 + 5.9013 2.2998 -2.7435 H 0 0 0 0 0 0 + 6.8859 0.8326 -2.3550 H 0 0 0 0 0 0 + 4.6470 3.4293 2.5957 H 0 0 0 0 0 0 + 4.0046 3.3806 0.9463 H 0 0 0 0 0 0 + 5.7781 3.2960 1.2445 H 0 0 0 0 0 0 + 1.0679 0.8715 3.2957 H 0 0 0 0 0 0 + 0.8638 1.2141 1.5698 H 0 0 0 0 0 0 + 2.1367 2.0506 2.5202 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 25 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +25-14 + +> <Family> +J.1 + +> <PC_uM> +15.300000 + +> <TG_uM> +0.670000 + +> <RL_uM> +3.240000 + +> <set> +0 + +$$$$ +25-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.5636 -0.7660 0.2113 N 0 0 0 0 0 0 + -5.5005 -1.9973 0.7123 C 0 0 0 0 0 0 + -4.4034 -2.7474 0.7329 N 0 0 0 0 0 0 + -3.2982 -2.2459 0.2016 C 0 0 0 0 0 0 + -3.2457 -0.9743 -0.3541 C 0 0 0 0 0 0 + -4.4376 -0.2505 -0.2979 C 0 0 0 0 0 0 + -2.2211 -3.0282 0.2155 N 0 0 0 0 0 0 + -1.0623 -2.5673 -0.3373 C 0 0 0 0 0 0 + -0.8752 -1.3216 -0.9322 C 0 0 0 0 0 0 + -2.0224 -0.5256 -0.9219 C 0 0 0 0 0 0 + 0.3172 -0.8942 -1.4929 N 0 0 0 0 0 0 + 1.6129 -1.5163 -1.1630 C 0 0 0 0 0 0 + 2.6711 -0.4916 -0.7988 C 0 0 0 0 0 0 + 3.6775 -0.1755 -1.7240 C 0 0 0 0 0 0 + 4.6907 0.7369 -1.4085 C 0 0 0 0 0 0 + 4.7253 1.3560 -0.1568 C 0 0 0 0 0 0 + 3.7017 1.0769 0.7680 C 0 0 0 0 0 0 + 2.6879 0.1527 0.4486 C 0 0 0 0 0 0 + -4.5586 1.0197 -0.8310 N 0 0 0 0 0 0 + -6.6411 -2.5248 1.2351 N 0 0 0 0 0 0 + 5.7161 2.2086 0.2555 O 0 0 0 0 0 0 + 6.7847 2.4660 -0.6531 C 0 0 0 0 0 0 + 3.7021 1.6084 2.0381 O 0 0 0 0 0 0 + 3.6137 3.0383 2.0341 C 0 0 0 0 0 0 + 1.7413 -0.2100 1.3774 O 0 0 0 0 0 0 + 0.7742 0.8278 1.5701 C 0 0 0 0 0 0 + 0.2981 0.1271 -2.5442 C 0 0 0 0 0 0 + -0.2607 -3.3026 -0.3009 H 0 0 0 0 0 0 + -1.9904 0.4753 -1.3475 H 0 0 0 0 0 0 + 1.9415 -2.1177 -2.0198 H 0 0 0 0 0 0 + 1.5485 -2.2134 -0.3208 H 0 0 0 0 0 0 + 3.6903 -0.6522 -2.7044 H 0 0 0 0 0 0 + 5.4479 0.9250 -2.1655 H 0 0 0 0 0 0 + -3.7883 1.6701 -0.7177 H 0 0 0 0 0 0 + -5.4792 1.4392 -0.7343 H 0 0 0 0 0 0 + -6.6387 -3.4629 1.6069 H 0 0 0 0 0 0 + -7.4914 -1.9810 1.2244 H 0 0 0 0 0 0 + 7.4794 3.1542 -0.1622 H 0 0 0 0 0 0 + 6.4193 2.9547 -1.5622 H 0 0 0 0 0 0 + 7.3335 1.5477 -0.8862 H 0 0 0 0 0 0 + 3.0265 3.3352 2.9080 H 0 0 0 0 0 0 + 3.1120 3.4306 1.1419 H 0 0 0 0 0 0 + 4.6109 3.4755 2.1377 H 0 0 0 0 0 0 + -0.1636 0.3562 1.8784 H 0 0 0 0 0 0 + 0.5814 1.4032 0.6573 H 0 0 0 0 0 0 + 1.0936 1.4929 2.3766 H 0 0 0 0 0 0 + 1.2072 0.0976 -3.1534 H 0 0 0 0 0 0 + 0.2166 1.1270 -2.1054 H 0 0 0 0 0 0 + -0.5353 -0.0300 -3.2385 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 25 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +25-15 + +> <Family> +J.1 + +> <PC_uM> +0.079000 + +> <TG_uM> +0.026000 + +> <RL_uM> +0.030000 + +> <set> +0 + +$$$$ +25-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.9190 -2.8351 0.1941 N 0 0 0 0 0 0 + -4.9243 -3.2889 1.4452 C 0 0 0 0 0 0 + -3.9150 -3.1589 2.3005 N 0 0 0 0 0 0 + -2.8190 -2.5466 1.8790 C 0 0 0 0 0 0 + -2.6978 -2.0333 0.5910 C 0 0 0 0 0 0 + -3.8200 -2.1941 -0.2225 C 0 0 0 0 0 0 + -1.8210 -2.4454 2.7565 N 0 0 0 0 0 0 + -0.6696 -1.8323 2.3670 C 0 0 0 0 0 0 + -0.4252 -1.2933 1.1083 C 0 0 0 0 0 0 + -1.4804 -1.4083 0.2125 C 0 0 0 0 0 0 + 0.7736 -0.6842 0.8193 N 0 0 0 0 0 0 + 1.1091 -0.0865 -0.4655 C 0 0 0 0 0 0 + 2.4696 0.5839 -0.3938 C 0 0 0 0 0 0 + 2.5809 1.9264 0.0349 C 0 0 0 0 0 0 + 3.8392 2.5362 0.1151 C 0 0 0 0 0 0 + 4.9903 1.8209 -0.2136 C 0 0 0 0 0 0 + 4.8839 0.4901 -0.6265 C 0 0 0 0 0 0 + 3.6381 -0.1363 -0.7182 C 0 0 0 0 0 0 + -3.8496 -1.7633 -1.5367 N 0 0 0 0 0 0 + -6.0425 -3.9323 1.8789 N 0 0 0 0 0 0 + 6.2723 2.3004 -0.1756 O 0 0 0 0 0 0 + 6.4486 3.6532 0.2411 C 0 0 0 0 0 0 + 3.4578 -1.4381 -1.1125 O 0 0 0 0 0 0 + 4.6211 -2.2054 -1.4173 C 0 0 0 0 0 0 + 1.4007 2.5582 0.3404 O 0 0 0 0 0 0 + 1.4724 3.8577 0.9235 C 0 0 0 0 0 0 + 0.0955 -1.7852 3.1410 H 0 0 0 0 0 0 + -1.3833 -1.0214 -0.7984 H 0 0 0 0 0 0 + 1.5072 -0.6817 1.5258 H 0 0 0 0 0 0 + 0.3521 0.6514 -0.7580 H 0 0 0 0 0 0 + 1.1012 -0.8486 -1.2538 H 0 0 0 0 0 0 + 3.9209 3.5700 0.4304 H 0 0 0 0 0 0 + 5.8024 -0.0363 -0.8726 H 0 0 0 0 0 0 + -3.4140 -0.8760 -1.7664 H 0 0 0 0 0 0 + -4.7195 -1.9421 -2.0299 H 0 0 0 0 0 0 + -6.0832 -4.2903 2.8217 H 0 0 0 0 0 0 + -6.8246 -4.0512 1.2519 H 0 0 0 0 0 0 + 7.5209 3.8710 0.2163 H 0 0 0 0 0 0 + 6.1029 3.7966 1.2702 H 0 0 0 0 0 0 + 5.9512 4.3447 -0.4469 H 0 0 0 0 0 0 + 4.2929 -3.2126 -1.6928 H 0 0 0 0 0 0 + 5.2732 -2.2955 -0.5426 H 0 0 0 0 0 0 + 5.1579 -1.7841 -2.2737 H 0 0 0 0 0 0 + 0.4520 4.1676 1.1686 H 0 0 0 0 0 0 + 1.8788 4.5841 0.2122 H 0 0 0 0 0 0 + 2.0497 3.8423 1.8536 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 23 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +25-16 + +> <Family> +J.1 + +> <PC_uM> +20.700000 + +> <TG_uM> +0.230000 + +> <RL_uM> +1.200000 + +> <set> +1 + +$$$$ +25-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.8576 -3.0131 0.7946 N 0 0 0 0 0 0 + -4.7371 -3.7327 1.9076 C 0 0 0 0 0 0 + -3.6228 -3.8326 2.6258 N 0 0 0 0 0 0 + -2.5505 -3.1806 2.2025 C 0 0 0 0 0 0 + -2.5577 -2.3978 1.0524 C 0 0 0 0 0 0 + -3.7799 -2.3344 0.3826 C 0 0 0 0 0 0 + -1.4462 -3.3124 2.9370 N 0 0 0 0 0 0 + -0.3144 -2.6716 2.5357 C 0 0 0 0 0 0 + -0.1936 -1.8774 1.4005 C 0 0 0 0 0 0 + -1.3595 -1.7462 0.6569 C 0 0 0 0 0 0 + 0.9980 -1.2643 1.0882 N 0 0 0 0 0 0 + 1.2150 -0.4401 -0.0904 C 0 0 0 0 0 0 + 2.6215 0.1265 -0.0712 C 0 0 0 0 0 0 + 2.8902 1.2282 0.7731 C 0 0 0 0 0 0 + 4.1661 1.7874 0.8437 C 0 0 0 0 0 0 + 5.1764 1.2372 0.0463 C 0 0 0 0 0 0 + 4.9383 0.1286 -0.7727 C 0 0 0 0 0 0 + 3.6607 -0.4317 -0.8403 C 0 0 0 0 0 0 + -3.9445 -1.6220 -0.7919 N 0 0 0 0 0 0 + -5.8328 -4.4141 2.3405 N 0 0 0 0 0 0 + 6.4575 1.7325 0.1079 O 0 0 0 0 0 0 + 6.6366 2.7399 -0.8945 C 0 0 0 0 0 0 + 3.3284 -1.5121 -1.6144 O 0 0 0 0 0 0 + 4.3657 -2.1116 -2.3887 C 0 0 0 0 0 0 + 4.5258 2.8444 1.6363 O 0 0 0 0 0 0 + 3.5130 3.4084 2.4668 C 0 0 0 0 0 0 + 0.5424 -2.8261 3.1902 H 0 0 0 0 0 0 + -1.3662 -1.1444 -0.2479 H 0 0 0 0 0 0 + 1.8188 -1.4734 1.6547 H 0 0 0 0 0 0 + 0.5059 0.3977 -0.1073 H 0 0 0 0 0 0 + 1.0367 -1.0203 -1.0026 H 0 0 0 0 0 0 + 2.0696 1.6203 1.3702 H 0 0 0 0 0 0 + 5.7715 -0.2722 -1.3421 H 0 0 0 0 0 0 + -3.4891 -0.7193 -0.8798 H 0 0 0 0 0 0 + -4.8786 -1.6596 -1.1900 H 0 0 0 0 0 0 + -5.7796 -4.9709 3.1807 H 0 0 0 0 0 0 + -6.6940 -4.3593 1.8169 H 0 0 0 0 0 0 + 7.6548 3.1284 -0.7983 H 0 0 0 0 0 0 + 5.9396 3.5727 -0.7510 H 0 0 0 0 0 0 + 6.5267 2.3182 -1.8995 H 0 0 0 0 0 0 + 3.9290 -2.9547 -2.9325 H 0 0 0 0 0 0 + 5.1597 -2.5047 -1.7455 H 0 0 0 0 0 0 + 4.7618 -1.4073 -3.1275 H 0 0 0 0 0 0 + 3.9656 4.2285 3.0325 H 0 0 0 0 0 0 + 3.1391 2.6729 3.1866 H 0 0 0 0 0 0 + 2.6995 3.8271 1.8655 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 25 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 23 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 +M END +> <Name> +25-17 + +> <Family> +J.1 + +> <PC_uM> +5.500000 + +> <TG_uM> +0.480000 + +> <RL_uM> +1.100000 + +> <set> +0 + +$$$$ +25-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.1543 -2.6771 0.2333 N 0 0 0 0 0 0 + -4.9964 -3.4575 1.2997 C 0 0 0 0 0 0 + -3.8822 -3.5356 2.0207 N 0 0 0 0 0 0 + -2.8490 -2.7949 1.6494 C 0 0 0 0 0 0 + -2.8973 -1.9424 0.5508 C 0 0 0 0 0 0 + -4.1175 -1.9101 -0.1251 C 0 0 0 0 0 0 + -1.7423 -2.9084 2.3832 N 0 0 0 0 0 0 + -0.6491 -2.1768 2.0337 C 0 0 0 0 0 0 + -0.5732 -1.2997 0.9572 C 0 0 0 0 0 0 + -1.7384 -1.1968 0.2081 C 0 0 0 0 0 0 + 0.5872 -0.6143 0.6823 N 0 0 0 0 0 0 + 0.7548 0.3114 -0.4247 C 0 0 0 0 0 0 + 2.1660 0.8525 -0.4221 C 0 0 0 0 0 0 + 2.4720 2.0514 0.2372 C 0 0 0 0 0 0 + 3.7809 2.5516 0.2518 C 0 0 0 0 0 0 + 4.8111 1.8531 -0.3806 C 0 0 0 0 0 0 + 4.5077 0.6369 -1.0107 C 0 0 0 0 0 0 + 3.2002 0.1451 -1.0475 C 0 0 0 0 0 0 + -4.3186 -1.1358 -1.2538 N 0 0 0 0 0 0 + -6.0505 -4.2307 1.6776 N 0 0 0 0 0 0 + 5.4879 -0.0673 -1.6673 O 0 0 0 0 0 0 + 6.0383 -1.0595 -0.7933 C 0 0 0 0 0 0 + 6.1201 2.2538 -0.4364 O 0 0 0 0 0 0 + 6.4446 3.4938 0.1891 C 0 0 0 0 0 0 + 0.2146 -2.3270 2.6802 H 0 0 0 0 0 0 + -1.7750 -0.5426 -0.6588 H 0 0 0 0 0 0 + 1.3874 -0.7330 1.3020 H 0 0 0 0 0 0 + 0.0435 1.1423 -0.3430 H 0 0 0 0 0 0 + 0.5636 -0.1897 -1.3817 H 0 0 0 0 0 0 + 1.6867 2.6110 0.7455 H 0 0 0 0 0 0 + 3.9547 3.4915 0.7690 H 0 0 0 0 0 0 + 2.9887 -0.7915 -1.5602 H 0 0 0 0 0 0 + -3.9175 -0.2039 -1.2807 H 0 0 0 0 0 0 + -5.2469 -1.2035 -1.6614 H 0 0 0 0 0 0 + -5.9670 -4.8379 2.4796 H 0 0 0 0 0 0 + -6.9098 -4.1965 1.1488 H 0 0 0 0 0 0 + 6.8360 -1.5759 -1.3356 H 0 0 0 0 0 0 + 5.2824 -1.8014 -0.5133 H 0 0 0 0 0 0 + 6.4755 -0.6024 0.1012 H 0 0 0 0 0 0 + 7.5153 3.6679 0.0459 H 0 0 0 0 0 0 + 6.2548 3.4521 1.2666 H 0 0 0 0 0 0 + 5.9060 4.3241 -0.2791 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +25-18 + +> <Family> +J.1 + +> <PC_uM> +4.800000 + +> <TG_uM> +0.730000 + +> <RL_uM> +1.500000 + +> <set> +0 + +$$$$ +25-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -5.0057 -3.4703 0.7452 N 0 0 0 0 0 0 + -4.9470 -3.9247 1.9949 C 0 0 0 0 0 0 + -3.9266 -3.7264 2.8238 N 0 0 0 0 0 0 + -2.8877 -3.0375 2.3763 C 0 0 0 0 0 0 + -2.8367 -2.5147 1.0884 C 0 0 0 0 0 0 + -3.9654 -2.7534 0.3033 C 0 0 0 0 0 0 + -1.8752 -2.8695 3.2266 N 0 0 0 0 0 0 + -0.7787 -2.1794 2.8091 C 0 0 0 0 0 0 + -0.6083 -1.6174 1.5488 C 0 0 0 0 0 0 + -1.6762 -1.8046 0.6803 C 0 0 0 0 0 0 + 0.5508 -0.9529 1.2198 N 0 0 0 0 0 0 + 0.8214 -0.3687 -0.0825 C 0 0 0 0 0 0 + 2.2112 0.2263 -0.0970 C 0 0 0 0 0 0 + 2.3996 1.6028 0.0945 C 0 0 0 0 0 0 + 3.6810 2.1594 0.0903 C 0 0 0 0 0 0 + 4.7854 1.3279 -0.0985 C 0 0 0 0 0 0 + 4.6189 -0.0512 -0.2766 C 0 0 0 0 0 0 + 3.3348 -0.5977 -0.2737 C 0 0 0 0 0 0 + -4.0591 -2.3248 -1.0087 N 0 0 0 0 0 0 + -6.0069 -4.6439 2.4546 N 0 0 0 0 0 0 + 5.7854 -0.7486 -0.4434 O 0 0 0 0 0 0 + 5.6749 -2.1646 -0.5803 C 0 0 0 0 0 0 + 3.7182 3.5140 0.2796 O 0 0 0 0 0 0 + 5.0061 4.1286 0.2782 C 0 0 0 0 0 0 + 0.0055 -2.0896 3.5594 H 0 0 0 0 0 0 + -1.6337 -1.4102 -0.3315 H 0 0 0 0 0 0 + 1.2633 -0.8216 1.9362 H 0 0 0 0 0 0 + 0.0825 0.4082 -0.3138 H 0 0 0 0 0 0 + 0.7542 -1.1290 -0.8706 H 0 0 0 0 0 0 + 1.5369 2.2504 0.2485 H 0 0 0 0 0 0 + 5.7973 1.7236 -0.1068 H 0 0 0 0 0 0 + 3.1716 -1.6648 -0.4055 H 0 0 0 0 0 0 + -3.6981 -1.4063 -1.2459 H 0 0 0 0 0 0 + -4.9271 -2.5668 -1.4784 H 0 0 0 0 0 0 + -5.9992 -5.0085 3.3957 H 0 0 0 0 0 0 + -6.7970 -4.8105 1.8489 H 0 0 0 0 0 0 + 6.6870 -2.5681 -0.6820 H 0 0 0 0 0 0 + 5.1170 -2.4293 -1.4845 H 0 0 0 0 0 0 + 5.2245 -2.6126 0.3117 H 0 0 0 0 0 0 + 4.8627 5.2014 0.4388 H 0 0 0 0 0 0 + 5.5023 3.9988 -0.6892 H 0 0 0 0 0 0 + 5.6245 3.7477 1.0976 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +25-19 + +> <Family> +J.1 + +> <PC_uM> +5.700000 + +> <TG_uM> +1.200000 + +> <RL_uM> +3.400000 + +> <set> +1 + +$$$$ +25-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.5694 -3.3920 -0.4592 N 0 0 0 0 0 0 + -4.3233 -4.4402 0.3225 C 0 0 0 0 0 0 + -3.2537 -4.5656 1.1020 N 0 0 0 0 0 0 + -2.3636 -3.5850 1.0971 C 0 0 0 0 0 0 + -2.5135 -2.4421 0.3216 C 0 0 0 0 0 0 + -3.6800 -2.3913 -0.4432 C 0 0 0 0 0 0 + -1.2994 -3.7430 1.8809 N 0 0 0 0 0 0 + -0.3509 -2.7637 1.9070 C 0 0 0 0 0 0 + -0.3723 -1.5772 1.1742 C 0 0 0 0 0 0 + -1.5014 -1.4440 0.3670 C 0 0 0 0 0 0 + 0.6263 -0.6210 1.2497 N 0 0 0 0 0 0 + 0.8183 0.4091 0.2150 C 0 0 0 0 0 0 + 2.2762 0.5518 -0.1830 C 0 0 0 0 0 0 + 2.9225 1.7919 -0.0737 C 0 0 0 0 0 0 + 4.2582 1.9416 -0.4546 C 0 0 0 0 0 0 + 4.9531 0.8402 -0.9559 C 0 0 0 0 0 0 + 4.3245 -0.4055 -1.0769 C 0 0 0 0 0 0 + 2.9891 -0.5445 -0.6967 C 0 0 0 0 0 0 + -3.9651 -1.3365 -1.2914 N 0 0 0 0 0 0 + -5.2307 -5.4546 0.3234 N 0 0 0 0 0 0 + 5.1193 -1.3997 -1.5823 O 0 0 0 0 0 0 + 4.5510 -2.7071 -1.6462 C 0 0 0 0 0 0 + 4.7606 3.2036 -0.2912 O 0 0 0 0 0 0 + 6.1349 3.3961 -0.6214 C 0 0 0 0 0 0 + 1.4367 -0.5223 2.4686 C 0 0 0 0 0 0 + 0.4829 -2.9955 2.5675 H 0 0 0 0 0 0 + -1.6458 -0.5482 -0.2306 H 0 0 0 0 0 0 + 0.4207 1.3605 0.5885 H 0 0 0 0 0 0 + 0.2802 0.1812 -0.7118 H 0 0 0 0 0 0 + 2.3806 2.6538 0.3152 H 0 0 0 0 0 0 + 5.9921 0.9188 -1.2651 H 0 0 0 0 0 0 + 2.4695 -1.4957 -0.7842 H 0 0 0 0 0 0 + -3.7500 -0.3934 -0.9849 H 0 0 0 0 0 0 + -4.8403 -1.4200 -1.8014 H 0 0 0 0 0 0 + -5.0802 -6.2642 0.9069 H 0 0 0 0 0 0 + -6.0529 -5.3895 -0.2590 H 0 0 0 0 0 0 + 5.3202 -3.3859 -2.0275 H 0 0 0 0 0 0 + 3.7065 -2.7338 -2.3428 H 0 0 0 0 0 0 + 4.2585 -3.0589 -0.6511 H 0 0 0 0 0 0 + 6.3829 4.4421 -0.4169 H 0 0 0 0 0 0 + 6.3121 3.2127 -1.6862 H 0 0 0 0 0 0 + 6.7805 2.7709 0.0040 H 0 0 0 0 0 0 + 1.9358 0.4494 2.5448 H 0 0 0 0 0 0 + 2.2075 -1.3002 2.4803 H 0 0 0 0 0 0 + 0.8139 -0.6198 3.3654 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +25-20 + +> <Family> +J.1 + +> <PC_uM> +0.076000 + +> <TG_uM> +0.031000 + +> <RL_uM> +0.072000 + +> <set> +0 + +$$$$ +25-21 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -4.5433 -3.1385 0.7335 N 0 0 0 0 0 0 + -4.4170 -3.8834 1.8287 C 0 0 0 0 0 0 + -3.3014 -3.9917 2.5437 N 0 0 0 0 0 0 + -2.2340 -3.3224 2.1356 C 0 0 0 0 0 0 + -2.2471 -2.5137 1.0042 C 0 0 0 0 0 0 + -3.4705 -2.4429 0.3367 C 0 0 0 0 0 0 + -1.1286 -3.4626 2.8673 N 0 0 0 0 0 0 + -0.0021 -2.8020 2.4827 C 0 0 0 0 0 0 + 0.1131 -1.9811 1.3662 C 0 0 0 0 0 0 + -1.0531 -1.8449 0.6237 C 0 0 0 0 0 0 + 1.2991 -1.3499 1.0689 N 0 0 0 0 0 0 + 1.5169 -0.5128 -0.1006 C 0 0 0 0 0 0 + 2.9126 0.0739 -0.0648 C 0 0 0 0 0 0 + 3.1358 1.2425 0.6911 C 0 0 0 0 0 0 + 4.4011 1.8268 0.7717 C 0 0 0 0 0 0 + 5.4620 1.2326 0.0955 C 0 0 0 0 0 0 + 5.2602 0.0635 -0.6505 C 0 0 0 0 0 0 + 3.9942 -0.5252 -0.7344 C 0 0 0 0 0 0 + -3.6411 -1.7024 -0.8195 N 0 0 0 0 0 0 + -5.5069 -4.5835 2.2462 N 0 0 0 0 0 0 + 3.7155 -1.6675 -1.4366 O 0 0 0 0 0 0 + 4.8052 -2.3244 -2.0814 C 0 0 0 0 0 0 + 4.4663 2.9591 1.5346 O 0 0 0 0 0 0 + 5.7412 3.5931 1.6343 C 0 0 0 0 0 0 + 0.8551 -2.9639 3.1348 H 0 0 0 0 0 0 + -1.0639 -1.2235 -0.2677 H 0 0 0 0 0 0 + 2.1184 -1.5512 1.6406 H 0 0 0 0 0 0 + 0.7929 0.3119 -0.1199 H 0 0 0 0 0 0 + 1.3615 -1.0875 -1.0208 H 0 0 0 0 0 0 + 2.3041 1.7008 1.2264 H 0 0 0 0 0 0 + 6.4670 1.6460 0.1247 H 0 0 0 0 0 0 + 6.1252 -0.3609 -1.1545 H 0 0 0 0 0 0 + -3.1928 -0.7939 -0.8829 H 0 0 0 0 0 0 + -4.5757 -1.7362 -1.2174 H 0 0 0 0 0 0 + -5.4484 -5.1598 3.0728 H 0 0 0 0 0 0 + -6.3700 -4.5231 1.7261 H 0 0 0 0 0 0 + 4.4126 -3.2262 -2.5613 H 0 0 0 0 0 0 + 5.5632 -2.6363 -1.3556 H 0 0 0 0 0 0 + 5.2366 -1.6911 -2.8633 H 0 0 0 0 0 0 + 5.6249 4.4756 2.2706 H 0 0 0 0 0 0 + 6.0897 3.9321 0.6532 H 0 0 0 0 0 0 + 6.4729 2.9321 2.1105 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +25-21 + +> <Family> +J.1 + +> <PC_uM> +3.800000 + +> <TG_uM> +0.310000 + +> <RL_uM> +0.350000 + +> <set> +1 + +$$$$ +25-22 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.3324 -1.4868 0.2042 N 0 0 0 0 0 0 + -4.5963 -2.4917 1.0360 C 0 0 0 0 0 0 + -3.6750 -3.2599 1.6085 N 0 0 0 0 0 0 + -2.4040 -3.0199 1.3253 C 0 0 0 0 0 0 + -2.0067 -1.9986 0.4719 C 0 0 0 0 0 0 + -3.0447 -1.2308 -0.0586 C 0 0 0 0 0 0 + -1.5055 -3.8116 1.9049 N 0 0 0 0 0 0 + -0.1832 -3.6154 1.6352 C 0 0 0 0 0 0 + 0.3494 -2.6479 0.7823 C 0 0 0 0 0 0 + -0.6192 -1.8228 0.2106 C 0 0 0 0 0 0 + 1.7065 -2.4955 0.5433 N 0 0 0 0 0 0 + 2.2134 -1.9616 -0.7376 C 0 0 0 0 0 0 + 3.1251 -0.7633 -0.5327 C 0 0 0 0 0 0 + 2.6548 0.3511 0.1921 C 0 0 0 0 0 0 + 3.4460 1.4861 0.3815 C 0 0 0 0 0 0 + 4.7231 1.5178 -0.1690 C 0 0 0 0 0 0 + 5.2054 0.4235 -0.8977 C 0 0 0 0 0 0 + 4.4165 -0.7153 -1.0893 C 0 0 0 0 0 0 + -2.8174 -0.1957 -0.9486 N 0 0 0 0 0 0 + -5.9005 -2.7496 1.3257 N 0 0 0 0 0 0 + 4.8135 -1.8178 -1.7975 O 0 0 0 0 0 0 + 6.1217 -1.8047 -2.3652 C 0 0 0 0 0 0 + 2.8595 2.4838 1.1092 O 0 0 0 0 0 0 + 3.6399 3.6566 1.3373 C 0 0 0 0 0 0 + 2.6835 -3.2285 1.3570 C 0 0 0 0 0 0 + 0.4601 -4.3259 2.1508 H 0 0 0 0 0 0 + -0.3263 -1.0038 -0.4410 H 0 0 0 0 0 0 + 1.4197 -1.6663 -1.4325 H 0 0 0 0 0 0 + 2.7373 -2.7789 -1.2471 H 0 0 0 0 0 0 + 1.6525 0.3296 0.6190 H 0 0 0 0 0 0 + 5.3765 2.3797 -0.0581 H 0 0 0 0 0 0 + 6.2091 0.5021 -1.3091 H 0 0 0 0 0 0 + -2.0190 0.4111 -0.7934 H 0 0 0 0 0 0 + -3.6510 0.2864 -1.2729 H 0 0 0 0 0 0 + -6.1339 -3.4903 1.9704 H 0 0 0 0 0 0 + -6.6262 -2.1779 0.9194 H 0 0 0 0 0 0 + 6.2744 -2.7640 -2.8689 H 0 0 0 0 0 0 + 6.8894 -1.7113 -1.5902 H 0 0 0 0 0 0 + 6.2154 -1.0151 -3.1176 H 0 0 0 0 0 0 + 3.0388 4.3466 1.9376 H 0 0 0 0 0 0 + 3.8815 4.1578 0.3940 H 0 0 0 0 0 0 + 4.5461 3.4226 1.9060 H 0 0 0 0 0 0 + 3.7046 -2.8789 1.1700 H 0 0 0 0 0 0 + 2.6543 -4.2985 1.1228 H 0 0 0 0 0 0 + 2.4913 -3.0838 2.4258 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 27 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 21 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +25-22 + +> <Family> +J.1 + +> <PC_uM> +0.084000 + +> <TG_uM> +0.006300 + +> <RL_uM> +0.057000 + +> <set> +0 + +$$$$ +25-23 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -5.0457 -1.8359 0.7821 N 0 0 0 0 0 0 + -5.1094 -2.7734 -0.1605 C 0 0 0 0 0 0 + -4.0612 -3.2477 -0.8270 N 0 0 0 0 0 0 + -2.8675 -2.7488 -0.5438 C 0 0 0 0 0 0 + -2.6798 -1.7665 0.4224 C 0 0 0 0 0 0 + -3.8353 -1.3509 1.0846 C 0 0 0 0 0 0 + -1.8387 -3.2342 -1.2396 N 0 0 0 0 0 0 + -0.5905 -2.7472 -0.9946 C 0 0 0 0 0 0 + -0.2810 -1.7653 -0.0632 C 0 0 0 0 0 0 + -1.3691 -1.2753 0.6512 C 0 0 0 0 0 0 + 0.9776 -1.2678 0.1799 N 0 0 0 0 0 0 + 2.1786 -1.7019 -0.5144 C 0 0 0 0 0 0 + 3.3796 -0.9175 -0.0188 C 0 0 0 0 0 0 + 4.2181 -1.5303 0.9318 C 0 0 0 0 0 0 + 5.3382 -0.8713 1.4264 C 0 0 0 0 0 0 + 5.6366 0.4141 0.9842 C 0 0 0 0 0 0 + 4.8171 1.0623 0.0488 C 0 0 0 0 0 0 + 3.6681 0.4051 -0.4640 C 0 0 0 0 0 0 + -3.8200 -0.3597 2.0493 N 0 0 0 0 0 0 + -6.3350 -3.2817 -0.4634 N 0 0 0 0 0 0 + 5.1335 2.3634 -0.3767 C 0 0 0 0 0 0 + 4.3313 3.0325 -1.2990 C 0 0 0 0 0 0 + 3.1993 2.4093 -1.8057 C 0 0 0 0 0 0 + 2.8718 1.1148 -1.3933 C 0 0 0 0 0 0 + 0.1835 -3.2018 -1.6094 H 0 0 0 0 0 0 + -1.2113 -0.4973 1.3955 H 0 0 0 0 0 0 + 1.0973 -0.5537 0.8962 H 0 0 0 0 0 0 + 2.0792 -1.5792 -1.5993 H 0 0 0 0 0 0 + 2.3415 -2.7731 -0.3400 H 0 0 0 0 0 0 + 3.9975 -2.5352 1.2919 H 0 0 0 0 0 0 + 5.9801 -1.3590 2.1578 H 0 0 0 0 0 0 + 6.5199 0.9117 1.3840 H 0 0 0 0 0 0 + -3.0467 -0.3335 2.7062 H 0 0 0 0 0 0 + -4.7246 -0.1390 2.4558 H 0 0 0 0 0 0 + -6.4229 -3.9941 -1.1730 H 0 0 0 0 0 0 + -7.1510 -2.9422 0.0244 H 0 0 0 0 0 0 + 6.0157 2.8719 0.0124 H 0 0 0 0 0 0 + 4.5901 4.0407 -1.6172 H 0 0 0 0 0 0 + 2.5649 2.9279 -2.5224 H 0 0 0 0 0 0 + 1.9695 0.6693 -1.8097 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 2 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +25-23 + +> <Family> +J.1 + +> <PC_uM> +3.900000 + +> <TG_uM> +0.980000 + +> <RL_uM> +0.240000 + +> <set> +0 + +$$$$ +25-24 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -5.1200 -2.0756 0.6815 N 0 0 0 0 0 0 + -4.9350 -3.3695 0.4309 C 0 0 0 0 0 0 + -3.7709 -3.9145 0.0912 N 0 0 0 0 0 0 + -2.7194 -3.1165 -0.0167 C 0 0 0 0 0 0 + -2.7928 -1.7477 0.2215 C 0 0 0 0 0 0 + -4.0507 -1.2748 0.5969 C 0 0 0 0 0 0 + -1.5711 -3.6914 -0.3733 N 0 0 0 0 0 0 + -0.4643 -2.9109 -0.5087 C 0 0 0 0 0 0 + -0.4149 -1.5356 -0.3085 C 0 0 0 0 0 0 + -1.6219 -0.9594 0.0662 C 0 0 0 0 0 0 + 0.7585 -0.8375 -0.4731 N 0 0 0 0 0 0 + 0.9004 0.5953 -0.2760 C 0 0 0 0 0 0 + 2.3421 1.0133 -0.5088 C 0 0 0 0 0 0 + 2.6616 1.5857 -1.7509 C 0 0 0 0 0 0 + 3.9588 2.0005 -2.0403 C 0 0 0 0 0 0 + 4.9724 1.8475 -1.0945 C 0 0 0 0 0 0 + 4.6886 1.2586 0.1654 C 0 0 0 0 0 0 + 3.3643 0.8305 0.4634 C 0 0 0 0 0 0 + -4.2958 0.0648 0.8400 N 0 0 0 0 0 0 + -6.0146 -4.1922 0.5292 N 0 0 0 0 0 0 + 5.6943 1.0798 1.1444 C 0 0 0 0 0 0 + 5.4252 0.4950 2.3811 C 0 0 0 0 0 0 + 4.1395 0.0698 2.6706 C 0 0 0 0 0 0 + 3.1259 0.2345 1.7252 C 0 0 0 0 0 0 + 6.2757 2.2356 -1.3050 O 0 0 0 0 0 0 + 6.5901 2.8494 -2.5534 C 0 0 0 0 0 0 + 0.4330 -3.4546 -0.8013 H 0 0 0 0 0 0 + -1.6858 0.1114 0.2400 H 0 0 0 0 0 0 + 1.5945 -1.3413 -0.7655 H 0 0 0 0 0 0 + 0.5875 0.8951 0.7311 H 0 0 0 0 0 0 + 0.2450 1.1324 -0.9734 H 0 0 0 0 0 0 + 1.8897 1.7146 -2.5101 H 0 0 0 0 0 0 + 4.1390 2.4392 -3.0179 H 0 0 0 0 0 0 + -3.5941 0.6042 1.3367 H 0 0 0 0 0 0 + -5.2535 0.2868 1.0971 H 0 0 0 0 0 0 + -5.9130 -5.1798 0.3469 H 0 0 0 0 0 0 + -6.9128 -3.8091 0.7851 H 0 0 0 0 0 0 + 6.7175 1.3998 0.9462 H 0 0 0 0 0 0 + 6.2222 0.3710 3.1116 H 0 0 0 0 0 0 + 3.9187 -0.3931 3.6306 H 0 0 0 0 0 0 + 2.1334 -0.1245 1.9949 H 0 0 0 0 0 0 + 7.6550 3.1010 -2.5404 H 0 0 0 0 0 0 + 6.0297 3.7804 -2.6870 H 0 0 0 0 0 0 + 6.4218 2.1576 -3.3851 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +25-24 + +> <Family> +J.1 + +> <PC_uM> +8.200000 + +> <TG_uM> +0.380000 + +> <RL_uM> +0.430000 + +> <set> +2 + +$$$$ +25-25 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -4.4601 -3.4385 0.6277 N 0 0 0 0 0 0 + -4.4280 -3.8212 1.9018 C 0 0 0 0 0 0 + -3.3902 -3.6523 2.7156 N 0 0 0 0 0 0 + -2.3053 -3.0714 2.2261 C 0 0 0 0 0 0 + -2.2237 -2.6302 0.9092 C 0 0 0 0 0 0 + -3.3719 -2.8286 0.1420 C 0 0 0 0 0 0 + -1.2782 -2.9283 3.0633 N 0 0 0 0 0 0 + -0.1372 -2.3453 2.6037 C 0 0 0 0 0 0 + 0.0687 -1.8788 1.3100 C 0 0 0 0 0 0 + -1.0170 -2.0331 0.4577 C 0 0 0 0 0 0 + 1.2600 -1.2939 0.9492 N 0 0 0 0 0 0 + 1.5609 -0.7808 -0.3792 C 0 0 0 0 0 0 + 2.9179 -0.0920 -0.3850 C 0 0 0 0 0 0 + 4.0407 -0.7692 -0.9171 C 0 0 0 0 0 0 + 5.2845 -0.1388 -0.9374 C 0 0 0 0 0 0 + 5.4315 1.1517 -0.4299 C 0 0 0 0 0 0 + 4.3446 1.8408 0.1166 C 0 0 0 0 0 0 + 3.0679 1.2271 0.1542 C 0 0 0 0 0 0 + -3.4416 -2.4711 -1.1926 N 0 0 0 0 0 0 + -5.5363 -4.4288 2.4063 N 0 0 0 0 0 0 + 4.5272 3.1369 0.6279 C 0 0 0 0 0 0 + 3.4653 3.8447 1.1857 C 0 0 0 0 0 0 + 2.2078 3.2622 1.2412 C 0 0 0 0 0 0 + 2.0133 1.9741 0.7346 C 0 0 0 0 0 0 + 3.8201 -2.0363 -1.3946 O 0 0 0 0 0 0 + 4.9449 -2.7665 -1.8810 C 0 0 0 0 0 0 + 0.6528 -2.2606 3.3487 H 0 0 0 0 0 0 + -0.9531 -1.7014 -0.5750 H 0 0 0 0 0 0 + 2.0210 -1.2713 1.6261 H 0 0 0 0 0 0 + 0.7978 -0.0650 -0.7091 H 0 0 0 0 0 0 + 1.5269 -1.5979 -1.1086 H 0 0 0 0 0 0 + 6.1706 -0.6194 -1.3436 H 0 0 0 0 0 0 + 6.4185 1.6135 -0.4632 H 0 0 0 0 0 0 + -3.0143 -1.5979 -1.4839 H 0 0 0 0 0 0 + -4.3277 -2.6750 -1.6463 H 0 0 0 0 0 0 + -5.5496 -4.7327 3.3688 H 0 0 0 0 0 0 + -6.3407 -4.5724 1.8135 H 0 0 0 0 0 0 + 5.5090 3.6096 0.5971 H 0 0 0 0 0 0 + 3.6228 4.8472 1.5788 H 0 0 0 0 0 0 + 1.3728 3.8049 1.6807 H 0 0 0 0 0 0 + 1.0103 1.5568 0.8122 H 0 0 0 0 0 0 + 4.5908 -3.7553 -2.1882 H 0 0 0 0 0 0 + 5.6925 -2.9100 -1.0937 H 0 0 0 0 0 0 + 5.3782 -2.2799 -2.7606 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 24 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 2 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +25-25 + +> <Family> +J.1 + +> <PC_uM> +15.400000 + +> <TG_uM> +0.710000 + +> <RL_uM> +0.370000 + +> <set> +0 + +$$$$ +25-26 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 48 0 0 0 0 0 0 0 0999 V2000 + -5.6585 -4.4248 0.4271 N 0 0 0 0 0 0 + -5.2778 -5.6469 0.7915 C 0 0 0 0 0 0 + -4.0149 -6.0309 0.9477 N 0 0 0 0 0 0 + -3.0620 -5.1397 0.7197 C 0 0 0 0 0 0 + -3.3406 -3.8305 0.3398 C 0 0 0 0 0 0 + -4.6948 -3.5182 0.2233 C 0 0 0 0 0 0 + -1.8065 -5.5602 0.8710 N 0 0 0 0 0 0 + -0.7926 -4.6808 0.6459 C 0 0 0 0 0 0 + -0.9441 -3.3545 0.2583 C 0 0 0 0 0 0 + -2.2610 -2.9394 0.1054 C 0 0 0 0 0 0 + 0.1493 -2.5371 0.0887 N 0 0 0 0 0 0 + 0.0753 -1.1317 -0.2701 C 0 0 0 0 0 0 + 1.4469 -0.5025 -0.1626 C 0 0 0 0 0 0 + 1.9718 -0.1636 1.0952 C 0 0 0 0 0 0 + 3.2337 0.4228 1.2029 C 0 0 0 0 0 0 + 3.9744 0.6867 0.0525 C 0 0 0 0 0 0 + 3.4842 0.3188 -1.2019 C 0 0 0 0 0 0 + 2.2220 -0.2702 -1.3084 C 0 0 0 0 0 0 + -5.1353 -2.2687 -0.1754 N 0 0 0 0 0 0 + -6.2504 -6.5703 1.0213 N 0 0 0 0 0 0 + 5.2200 1.2461 0.2156 O 0 0 0 0 0 0 + 5.4999 2.3933 -0.4937 C 0 0 0 0 0 0 + 4.5713 3.4165 -0.7085 C 0 0 0 0 0 0 + 4.9480 4.5617 -1.4130 C 0 0 0 0 0 0 + 6.2527 4.6930 -1.8887 C 0 0 0 0 0 0 + 7.1871 3.6853 -1.6486 C 0 0 0 0 0 0 + 6.8127 2.5385 -0.9464 C 0 0 0 0 0 0 + 0.2023 -5.0967 0.7981 H 0 0 0 0 0 0 + -2.4825 -1.9207 -0.2023 H 0 0 0 0 0 0 + 1.0824 -2.9441 0.1450 H 0 0 0 0 0 0 + -0.6039 -0.5895 0.3997 H 0 0 0 0 0 0 + -0.3111 -1.0214 -1.2899 H 0 0 0 0 0 0 + 1.3960 -0.3601 1.9985 H 0 0 0 0 0 0 + 3.6310 0.6794 2.1826 H 0 0 0 0 0 0 + 4.0759 0.4856 -2.0995 H 0 0 0 0 0 0 + 1.8470 -0.5486 -2.2921 H 0 0 0 0 0 0 + -4.6544 -1.4499 0.1826 H 0 0 0 0 0 0 + -6.1449 -2.1682 -0.2352 H 0 0 0 0 0 0 + -5.9968 -7.5046 1.3069 H 0 0 0 0 0 0 + -7.2205 -6.3132 0.9120 H 0 0 0 0 0 0 + 3.5534 3.3396 -0.3314 H 0 0 0 0 0 0 + 4.2231 5.3546 -1.5873 H 0 0 0 0 0 0 + 6.5437 5.5858 -2.4405 H 0 0 0 0 0 0 + 8.2088 3.7940 -2.0074 H 0 0 0 0 0 0 + 7.5463 1.7563 -0.7595 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 22 23 2 0 0 0 + 22 27 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 24 25 2 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 25 43 1 0 0 0 + 26 27 2 0 0 0 + 26 44 1 0 0 0 + 27 45 1 0 0 0 +M END +> <Name> +25-26 + +> <Family> +J.1 + +> <PC_uM> +24.300000 + +> <TG_uM> +3.700000 + +> <RL_uM> +2.900000 + +> <set> +0 + +$$$$ +25-27 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -3.8930 -1.5430 2.7691 N 0 0 0 0 0 0 + -3.7152 -2.6899 3.4204 C 0 0 0 0 0 0 + -2.5380 -3.2796 3.6049 N 0 0 0 0 0 0 + -1.4639 -2.6940 3.0975 C 0 0 0 0 0 0 + -1.5278 -1.4931 2.3982 C 0 0 0 0 0 0 + -2.8030 -0.9394 2.2799 C 0 0 0 0 0 0 + -0.3017 -3.3188 3.2858 N 0 0 0 0 0 0 + 0.8296 -2.7627 2.7723 C 0 0 0 0 0 0 + 0.8915 -1.5756 2.0505 C 0 0 0 0 0 0 + -0.3308 -0.9408 1.8704 C 0 0 0 0 0 0 + 2.0895 -1.1004 1.5662 N 0 0 0 0 0 0 + 3.8952 1.6305 -0.3758 C 0 0 0 0 0 0 + 3.7501 1.6330 -1.7698 C 0 0 0 0 0 0 + 3.9125 2.8144 -2.4954 C 0 0 0 0 0 0 + 4.2172 4.0033 -1.8350 C 0 0 0 0 0 0 + 4.3580 4.0125 -0.4484 C 0 0 0 0 0 0 + 4.1957 2.8324 0.2793 C 0 0 0 0 0 0 + -3.0390 0.2358 1.5893 N 0 0 0 0 0 0 + -4.8174 -3.3019 3.9328 N 0 0 0 0 0 0 + 2.2351 0.1343 0.8013 C 0 0 0 0 0 0 + 3.7013 0.3567 0.4117 C 0 0 0 0 0 0 + 1.7364 -3.3336 2.9677 H 0 0 0 0 0 0 + -0.3851 -0.0093 1.3133 H 0 0 0 0 0 0 + 2.9383 -1.6365 1.7516 H 0 0 0 0 0 0 + 3.5091 0.7127 -2.3009 H 0 0 0 0 0 0 + 3.8000 2.8070 -3.5783 H 0 0 0 0 0 0 + 4.3438 4.9241 -2.4016 H 0 0 0 0 0 0 + 4.5939 4.9415 0.0681 H 0 0 0 0 0 0 + 4.3058 2.8577 1.3631 H 0 0 0 0 0 0 + -2.3712 0.9946 1.6805 H 0 0 0 0 0 0 + -4.0103 0.5333 1.5659 H 0 0 0 0 0 0 + -4.7226 -4.1735 4.4330 H 0 0 0 0 0 0 + -5.7260 -2.8801 3.8078 H 0 0 0 0 0 0 + 1.8820 0.9831 1.3998 H 0 0 0 0 0 0 + 1.6194 0.0821 -0.1052 H 0 0 0 0 0 0 + 4.3296 0.3830 1.3116 H 0 0 0 0 0 0 + 4.0682 -0.4947 -0.1766 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 20 1 0 0 0 + 11 24 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +25-27 + +> <Family> +J.1 + +> <PC_uM> +1.940000 + +> <TG_uM> +4.450000 + +> <RL_uM> +0.280000 + +> <set> +0 + +$$$$ +25-28 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.0668 -1.3011 1.5304 N 0 0 0 0 0 0 + -4.0714 -2.5209 2.0619 C 0 0 0 0 0 0 + -2.9799 -3.2113 2.3776 N 0 0 0 0 0 0 + -1.8016 -2.6518 2.1431 C 0 0 0 0 0 0 + -1.6739 -1.3822 1.5967 C 0 0 0 0 0 0 + -2.8754 -0.7296 1.3171 C 0 0 0 0 0 0 + -0.7256 -3.3705 2.4551 N 0 0 0 0 0 0 + 0.5110 -2.8392 2.2293 C 0 0 0 0 0 0 + 0.7814 -1.5805 1.6927 C 0 0 0 0 0 0 + -0.3699 -0.8598 1.3722 C 0 0 0 0 0 0 + 2.0672 -1.0811 1.4978 N 0 0 0 0 0 0 + 3.7727 1.6065 -0.7120 C 0 0 0 0 0 0 + 3.9344 1.3968 -2.0879 C 0 0 0 0 0 0 + 3.9913 2.4797 -2.9659 C 0 0 0 0 0 0 + 3.8830 3.7822 -2.4805 C 0 0 0 0 0 0 + 3.7184 4.0020 -1.1146 C 0 0 0 0 0 0 + 3.6629 2.9205 -0.2333 C 0 0 0 0 0 0 + -2.9191 0.5227 0.7307 N 0 0 0 0 0 0 + -5.2799 -3.0994 2.3004 N 0 0 0 0 0 0 + 2.2672 0.1626 0.7159 C 0 0 0 0 0 0 + 3.7014 0.4321 0.2404 C 0 0 0 0 0 0 + 3.1953 -1.7418 2.1610 C 0 0 0 0 0 0 + 1.3174 -3.5166 2.5062 H 0 0 0 0 0 0 + -0.2941 0.1389 0.9496 H 0 0 0 0 0 0 + 4.0188 0.3866 -2.4865 H 0 0 0 0 0 0 + 4.1200 2.3079 -4.0333 H 0 0 0 0 0 0 + 3.9306 4.6262 -3.1665 H 0 0 0 0 0 0 + 3.6334 5.0179 -0.7338 H 0 0 0 0 0 0 + 3.5339 3.1113 0.8321 H 0 0 0 0 0 0 + -2.2329 1.2173 1.0044 H 0 0 0 0 0 0 + -3.8516 0.8924 0.5707 H 0 0 0 0 0 0 + -5.3243 -4.0161 2.7214 H 0 0 0 0 0 0 + -6.1274 -2.5914 2.0942 H 0 0 0 0 0 0 + 1.9215 1.0121 1.3185 H 0 0 0 0 0 0 + 1.6346 0.1176 -0.1812 H 0 0 0 0 0 0 + 4.3567 0.6543 1.0909 H 0 0 0 0 0 0 + 4.1121 -0.4615 -0.2453 H 0 0 0 0 0 0 + 4.0974 -1.1273 2.1902 H 0 0 0 0 0 0 + 3.4456 -2.6741 1.6429 H 0 0 0 0 0 0 + 2.9598 -1.9660 3.2083 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 20 1 0 0 0 + 11 22 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 +M END +> <Name> +25-28 + +> <Family> +J.1 + +> <PC_uM> +1.800000 + +> <TG_uM> +0.920000 + +> <RL_uM> +1.400000 + +> <set> +2 + +$$$$ +26-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 56 0 0 0 0 0 0 0 0999 V2000 + -6.3110 -1.7708 -1.5590 N 0 0 0 0 0 0 + -6.1659 -3.0427 -1.2213 C 0 0 0 0 0 0 + -5.0709 -3.5441 -0.6721 N 0 0 0 0 0 0 + -4.0539 -2.7308 -0.4434 C 0 0 0 0 0 0 + -4.0591 -1.3656 -0.7526 C 0 0 0 0 0 0 + -5.2790 -0.9431 -1.3283 C 0 0 0 0 0 0 + -3.0076 -3.3300 0.1147 N 0 0 0 0 0 0 + -1.9094 -2.6015 0.4131 C 0 0 0 0 0 0 + -1.7779 -1.2432 0.1769 C 0 0 0 0 0 0 + -2.8650 -0.5998 -0.4468 C 0 0 0 0 0 0 + -0.4862 -0.5691 0.5864 C 0 0 0 0 0 0 + -5.5306 0.3664 -1.7102 N 0 0 0 0 0 0 + -7.2073 -3.8877 -1.4508 N 0 0 0 0 0 0 + -2.7792 0.8693 -0.7812 C 0 0 0 0 0 0 + 0.3826 -0.4138 -0.5657 N 0 0 0 0 0 0 + 1.6853 0.0628 -0.5475 C 0 0 0 0 0 0 + 2.3797 0.0486 -1.7692 C 0 0 0 0 0 0 + 3.7181 0.4563 -1.8790 C 0 0 0 0 0 0 + 4.4014 0.9448 -0.7620 C 0 0 0 0 0 0 + 3.7198 0.9629 0.4693 C 0 0 0 0 0 0 + 2.3866 0.5213 0.5885 C 0 0 0 0 0 0 + 5.7517 1.4197 -0.8173 N 0 0 0 0 0 0 + 6.4566 1.8448 -1.9302 C 0 0 0 0 0 0 + 7.7312 2.2166 -1.5620 C 0 0 0 0 0 0 + 7.8312 2.0315 -0.1716 C 0 0 0 0 0 0 + 6.6131 1.5560 0.2619 C 0 0 0 0 0 0 + 1.7013 0.5556 1.7790 O 0 0 0 0 0 0 + 2.4521 0.7343 2.9781 C 0 0 0 0 0 0 + 4.2900 0.3494 -3.1192 O 0 0 0 0 0 0 + 4.7568 -0.9880 -3.3365 C 0 0 0 0 0 0 + -1.1010 -3.1710 0.8703 H 0 0 0 0 0 0 + 0.0045 -1.1884 1.3475 H 0 0 0 0 0 0 + -0.7099 0.3952 1.0567 H 0 0 0 0 0 0 + -5.5263 1.0418 -0.9501 H 0 0 0 0 0 0 + -4.9646 0.7014 -2.4857 H 0 0 0 0 0 0 + -7.1245 -4.8644 -1.2094 H 0 0 0 0 0 0 + -8.0556 -3.5346 -1.8690 H 0 0 0 0 0 0 + -3.5040 1.4360 -0.1899 H 0 0 0 0 0 0 + -2.9474 1.0240 -1.8509 H 0 0 0 0 0 0 + -1.7993 1.3057 -0.5767 H 0 0 0 0 0 0 + -0.0275 -0.6358 -1.4712 H 0 0 0 0 0 0 + 1.8731 -0.3075 -2.6657 H 0 0 0 0 0 0 + 4.2159 1.3716 1.3432 H 0 0 0 0 0 0 + 5.9960 1.8880 -2.9068 H 0 0 0 0 0 0 + 8.4989 2.5911 -2.2290 H 0 0 0 0 0 0 + 8.6959 2.2197 0.4544 H 0 0 0 0 0 0 + 6.3158 1.2679 1.2610 H 0 0 0 0 0 0 + 1.7746 0.5673 3.8210 H 0 0 0 0 0 0 + 2.8273 1.7597 3.0523 H 0 0 0 0 0 0 + 3.2640 0.0034 3.0533 H 0 0 0 0 0 0 + 5.3053 -0.9995 -4.2831 H 0 0 0 0 0 0 + 3.9179 -1.6868 -3.4216 H 0 0 0 0 0 0 + 5.4414 -1.3071 -2.5427 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 14 40 1 0 0 0 + 15 16 1 0 0 0 + 15 41 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 42 1 0 0 0 + 18 19 2 0 0 0 + 18 29 1 0 0 0 + 19 20 1 0 0 0 + 19 22 1 0 0 0 + 20 21 2 0 0 0 + 20 43 1 0 0 0 + 21 27 1 0 0 0 + 22 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 24 45 1 0 0 0 + 25 26 2 0 0 0 + 25 46 1 0 0 0 + 26 47 1 0 0 0 + 27 28 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 1 0 0 0 + 30 51 1 0 0 0 + 30 52 1 0 0 0 + 30 53 1 0 0 0 +M END +> <Name> +26-7 + +> <Family> +J.1 + +> <PC_uM> +0.350000 + +> <TG_uM> +0.033000 + +> <RL_uM> +0.230000 + +> <set> +1 + +$$$$ +26-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 56 0 0 0 0 0 0 0 0999 V2000 + -5.1474 -1.6237 0.2122 N 0 0 0 0 0 0 + -5.1603 -2.5501 1.1582 C 0 0 0 0 0 0 + -4.1837 -2.7308 2.0333 N 0 0 0 0 0 0 + -3.1259 -1.9406 1.9661 C 0 0 0 0 0 0 + -2.9718 -0.9195 1.0204 C 0 0 0 0 0 0 + -4.0738 -0.8207 0.1415 C 0 0 0 0 0 0 + -2.2052 -2.2006 2.8885 N 0 0 0 0 0 0 + -1.0793 -1.4548 2.9284 C 0 0 0 0 0 0 + -0.7976 -0.4095 2.0650 C 0 0 0 0 0 0 + -1.7551 -0.1319 1.0699 C 0 0 0 0 0 0 + 0.5087 0.3300 2.2396 C 0 0 0 0 0 0 + -4.1574 0.1156 -0.8789 N 0 0 0 0 0 0 + -6.2471 -3.3653 1.2372 N 0 0 0 0 0 0 + -1.5077 0.9753 0.0741 C 0 0 0 0 0 0 + 1.4581 -0.0948 1.2241 N 0 0 0 0 0 0 + 2.7295 0.4314 1.0425 C 0 0 0 0 0 0 + 3.2269 1.4135 1.9306 C 0 0 0 0 0 0 + 4.5342 1.9069 1.8495 C 0 0 0 0 0 0 + 5.3765 1.3983 0.8612 C 0 0 0 0 0 0 + 4.9065 0.4815 -0.0766 C 0 0 0 0 0 0 + 3.5790 0.0159 -0.0152 C 0 0 0 0 0 0 + 3.1424 -0.8439 -1.0740 N 0 0 0 0 0 0 + 3.9429 -1.7050 -1.8087 C 0 0 0 0 0 0 + 3.1783 -2.3472 -2.7587 C 0 0 0 0 0 0 + 1.8650 -1.8531 -2.6380 C 0 0 0 0 0 0 + 1.8721 -0.9276 -1.6176 C 0 0 0 0 0 0 + 6.6609 1.8652 0.7279 O 0 0 0 0 0 0 + 7.5562 1.0356 1.4774 C 0 0 0 0 0 0 + 5.0788 2.8505 2.6806 O 0 0 0 0 0 0 + 4.2058 3.4764 3.6185 C 0 0 0 0 0 0 + -0.3778 -1.7384 3.7123 H 0 0 0 0 0 0 + 0.9192 0.1290 3.2374 H 0 0 0 0 0 0 + 0.3217 1.4095 2.1932 H 0 0 0 0 0 0 + -3.4712 0.0019 -1.6209 H 0 0 0 0 0 0 + -4.1888 1.0838 -0.5697 H 0 0 0 0 0 0 + -6.2888 -4.0819 1.9467 H 0 0 0 0 0 0 + -7.0098 -3.2459 0.5867 H 0 0 0 0 0 0 + -0.5440 1.4723 0.2025 H 0 0 0 0 0 0 + -2.2680 1.7546 0.1778 H 0 0 0 0 0 0 + -1.5024 0.5745 -0.9434 H 0 0 0 0 0 0 + 1.2567 -0.9915 0.7869 H 0 0 0 0 0 0 + 2.5796 1.7725 2.7243 H 0 0 0 0 0 0 + 5.5776 0.1876 -0.8804 H 0 0 0 0 0 0 + 4.9923 -1.8278 -1.5739 H 0 0 0 0 0 0 + 3.5365 -3.0873 -3.4649 H 0 0 0 0 0 0 + 1.0061 -2.1223 -3.2421 H 0 0 0 0 0 0 + 1.0745 -0.2876 -1.2659 H 0 0 0 0 0 0 + 8.5633 1.4485 1.3673 H 0 0 0 0 0 0 + 7.5632 0.0117 1.0879 H 0 0 0 0 0 0 + 7.3022 1.0375 2.5431 H 0 0 0 0 0 0 + 4.7807 4.2437 4.1460 H 0 0 0 0 0 0 + 3.8495 2.7565 4.3623 H 0 0 0 0 0 0 + 3.3714 3.9736 3.1121 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 14 40 1 0 0 0 + 15 16 1 0 0 0 + 15 41 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 42 1 0 0 0 + 18 19 2 0 0 0 + 18 29 1 0 0 0 + 19 20 1 0 0 0 + 19 27 1 0 0 0 + 20 21 2 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 22 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 24 45 1 0 0 0 + 25 26 2 0 0 0 + 25 46 1 0 0 0 + 26 47 1 0 0 0 + 27 28 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 1 0 0 0 + 30 51 1 0 0 0 + 30 52 1 0 0 0 + 30 53 1 0 0 0 +M END +> <Name> +26-8 + +> <Family> +J.1 + +> <PC_uM> +1.800000 + +> <TG_uM> +0.600000 + +> <RL_uM> +3.500000 + +> <set> +1 + +$$$$ +26-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 57 60 0 0 0 0 0 0 0 0999 V2000 + -6.6299 -1.4813 0.2076 N 0 0 0 0 0 0 + -6.3894 -2.5560 0.9424 C 0 0 0 0 0 0 + -5.1766 -2.9892 1.2476 N 0 0 0 0 0 0 + -4.1351 -2.3094 0.7982 C 0 0 0 0 0 0 + -4.2332 -1.1536 0.0172 C 0 0 0 0 0 0 + -5.5731 -0.7915 -0.2514 C 0 0 0 0 0 0 + -2.9649 -2.8219 1.1602 N 0 0 0 0 0 0 + -1.8211 -2.2211 0.7567 C 0 0 0 0 0 0 + -1.7590 -1.0839 -0.0308 C 0 0 0 0 0 0 + -2.9978 -0.5113 -0.3938 C 0 0 0 0 0 0 + -0.4276 -0.4713 -0.4222 C 0 0 0 0 0 0 + -5.9303 0.3099 -1.0156 N 0 0 0 0 0 0 + -7.4551 -3.2599 1.4121 N 0 0 0 0 0 0 + -3.0276 0.7674 -1.1984 C 0 0 0 0 0 0 + 0.7131 -1.3431 -0.1331 N 0 0 0 0 0 0 + 1.9634 -0.7059 -0.0591 C 0 0 0 0 0 0 + 2.7675 -0.5713 -1.2183 C 0 0 0 0 0 0 + 3.9435 0.2247 -1.1773 C 0 0 0 0 0 0 + 4.3821 0.7490 0.0667 C 0 0 0 0 0 0 + 3.6252 0.5491 1.2494 C 0 0 0 0 0 0 + 2.3749 -0.1192 1.1638 C 0 0 0 0 0 0 + 5.6022 1.4866 0.1281 N 0 0 0 0 0 0 + 6.8288 1.0782 -0.3601 C 0 0 0 0 0 0 + 7.7602 2.0644 -0.1180 C 0 0 0 0 0 0 + 7.0907 3.1189 0.5405 C 0 0 0 0 0 0 + 5.7732 2.7411 0.6818 C 0 0 0 0 0 0 + 1.5322 -0.2914 2.4125 C 0 0 0 0 0 0 + 4.6689 0.5351 -2.4715 C 0 0 0 0 0 0 + 4.1292 0.9998 2.6049 C 0 0 0 0 0 0 + 2.3296 -1.2030 -2.5252 C 0 0 0 0 0 0 + -0.9176 -2.7122 1.1145 H 0 0 0 0 0 0 + -0.3281 0.4827 0.1103 H 0 0 0 0 0 0 + -0.4271 -0.2735 -1.5005 H 0 0 0 0 0 0 + -5.6958 1.2109 -0.6066 H 0 0 0 0 0 0 + -5.6317 0.2723 -1.9873 H 0 0 0 0 0 0 + -7.3048 -4.0849 1.9737 H 0 0 0 0 0 0 + -8.3921 -2.9531 1.1955 H 0 0 0 0 0 0 + -3.5910 1.5374 -0.6635 H 0 0 0 0 0 0 + -3.4632 0.5846 -2.1850 H 0 0 0 0 0 0 + -2.0387 1.2001 -1.3674 H 0 0 0 0 0 0 + 0.7003 -2.2146 -0.6606 H 0 0 0 0 0 0 + 6.9413 0.1032 -0.8179 H 0 0 0 0 0 0 + 8.8101 2.0237 -0.3846 H 0 0 0 0 0 0 + 7.5197 4.0576 0.8726 H 0 0 0 0 0 0 + 4.9329 3.2756 1.1064 H 0 0 0 0 0 0 + 1.9405 -1.0995 3.0274 H 0 0 0 0 0 0 + 0.4876 -0.5282 2.2007 H 0 0 0 0 0 0 + 1.5092 0.6365 2.9940 H 0 0 0 0 0 0 + 5.1799 1.5014 -2.4355 H 0 0 0 0 0 0 + 3.9681 0.6327 -3.3075 H 0 0 0 0 0 0 + 5.3896 -0.2552 -2.7021 H 0 0 0 0 0 0 + 3.7540 2.0014 2.8346 H 0 0 0 0 0 0 + 5.2217 0.9938 2.6583 H 0 0 0 0 0 0 + 3.8159 0.3142 3.3986 H 0 0 0 0 0 0 + 1.7058 -0.5030 -3.0896 H 0 0 0 0 0 0 + 1.7728 -2.1312 -2.3713 H 0 0 0 0 0 0 + 3.1909 -1.4924 -3.1361 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 14 40 1 0 0 0 + 15 16 1 0 0 0 + 15 41 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 30 1 0 0 0 + 18 19 2 0 0 0 + 18 28 1 0 0 0 + 19 20 1 0 0 0 + 19 22 1 0 0 0 + 20 21 2 0 0 0 + 20 29 1 0 0 0 + 21 27 1 0 0 0 + 22 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 24 43 1 0 0 0 + 25 26 2 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 29 52 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 30 55 1 0 0 0 + 30 56 1 0 0 0 + 30 57 1 0 0 0 +M END +> <Name> +26-9 + +> <Family> +J.1 + +> <PC_uM> +0.620000 + +> <TG_uM> +0.075000 + +> <RL_uM> +0.170000 + +> <set> +2 + +$$$$ +26-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 54 0 0 0 0 0 0 0 0999 V2000 + -4.7256 -3.5739 0.7455 N 0 0 0 0 0 0 + -4.7744 -4.3988 -0.2893 C 0 0 0 0 0 0 + -3.7108 -4.8076 -0.9635 N 0 0 0 0 0 0 + -2.5212 -4.3727 -0.5842 C 0 0 0 0 0 0 + -2.3145 -3.5035 0.4940 C 0 0 0 0 0 0 + -3.5191 -3.1312 1.1323 C 0 0 0 0 0 0 + -1.5206 -4.8374 -1.3252 N 0 0 0 0 0 0 + -0.2539 -4.4670 -1.0359 C 0 0 0 0 0 0 + 0.1001 -3.6252 0.0052 C 0 0 0 0 0 0 + -0.9497 -3.1186 0.7978 C 0 0 0 0 0 0 + 1.5664 -3.3046 0.2032 C 0 0 0 0 0 0 + -3.5750 -2.2729 2.2208 N 0 0 0 0 0 0 + -5.9944 -4.8549 -0.6822 N 0 0 0 0 0 0 + -0.6457 -2.1869 1.9463 C 0 0 0 0 0 0 + 1.8448 -1.9548 -0.2522 N 0 0 0 0 0 0 + 3.0567 -1.2866 -0.1423 C 0 0 0 0 0 0 + 3.0703 0.0621 -0.5619 C 0 0 0 0 0 0 + 4.2142 0.8781 -0.4951 C 0 0 0 0 0 0 + 5.3835 0.3044 0.0113 C 0 0 0 0 0 0 + 5.4076 -1.0278 0.4341 C 0 0 0 0 0 0 + 4.2592 -1.8292 0.3643 C 0 0 0 0 0 0 + 4.2418 -3.1419 0.7649 O 0 0 0 0 0 0 + 5.4546 -3.7093 1.2545 C 0 0 0 0 0 0 + 4.1795 2.2864 -0.9340 C 0 0 0 0 0 0 + 3.1488 3.1505 -0.5239 C 0 0 0 0 0 0 + 3.1182 4.4872 -0.9327 C 0 0 0 0 0 0 + 4.1198 4.9861 -1.7605 C 0 0 0 0 0 0 + 5.1503 4.1498 -2.1809 C 0 0 0 0 0 0 + 5.1789 2.8132 -1.7712 C 0 0 0 0 0 0 + 0.5012 -4.8879 -1.6989 H 0 0 0 0 0 0 + 2.1752 -4.0206 -0.3621 H 0 0 0 0 0 0 + 1.8141 -3.4379 1.2625 H 0 0 0 0 0 0 + -3.1329 -2.6242 3.0665 H 0 0 0 0 0 0 + -3.2699 -1.3214 2.0306 H 0 0 0 0 0 0 + -6.0680 -5.4904 -1.4629 H 0 0 0 0 0 0 + -6.8206 -4.5639 -0.1802 H 0 0 0 0 0 0 + -0.9835 -2.6257 2.8897 H 0 0 0 0 0 0 + -1.1194 -1.2150 1.7809 H 0 0 0 0 0 0 + 0.4195 -1.9844 2.0754 H 0 0 0 0 0 0 + 1.0705 -1.4583 -0.6885 H 0 0 0 0 0 0 + 2.1503 0.4907 -0.9622 H 0 0 0 0 0 0 + 6.2961 0.8938 0.0978 H 0 0 0 0 0 0 + 6.3509 -1.4056 0.8194 H 0 0 0 0 0 0 + 5.2530 -4.7543 1.5076 H 0 0 0 0 0 0 + 5.7841 -3.2033 2.1677 H 0 0 0 0 0 0 + 6.2339 -3.6981 0.4854 H 0 0 0 0 0 0 + 2.3586 2.7905 0.1346 H 0 0 0 0 0 0 + 2.3112 5.1376 -0.5995 H 0 0 0 0 0 0 + 4.0983 6.0270 -2.0780 H 0 0 0 0 0 0 + 5.9346 4.5354 -2.8301 H 0 0 0 0 0 0 + 5.9928 2.1793 -2.1228 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 14 39 1 0 0 0 + 15 16 1 0 0 0 + 15 40 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 41 1 0 0 0 + 18 19 2 0 0 0 + 18 24 1 0 0 0 + 19 20 1 0 0 0 + 19 42 1 0 0 0 + 20 21 2 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 22 23 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 24 25 2 0 0 0 + 24 29 1 0 0 0 + 25 26 1 0 0 0 + 25 47 1 0 0 0 + 26 27 2 0 0 0 + 26 48 1 0 0 0 + 27 28 1 0 0 0 + 27 49 1 0 0 0 + 28 29 2 0 0 0 + 28 50 1 0 0 0 + 29 51 1 0 0 0 +M END +> <Name> +26-10 + +> <Family> +J.1 + +> <PC_uM> +0.640000 + +> <TG_uM> +0.068000 + +> <RL_uM> +0.440000 + +> <set> +0 + +$$$$ +27-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.6405 -1.4977 0.6440 N 0 0 0 0 0 0 + -4.5043 -2.7286 0.1748 C 0 0 0 0 0 0 + -3.3387 -3.2966 -0.0913 N 0 0 0 0 0 0 + -2.2366 -2.5978 0.1207 C 0 0 0 0 0 0 + -2.2246 -1.2867 0.6115 C 0 0 0 0 0 0 + -3.5228 -0.7866 0.8606 C 0 0 0 0 0 0 + -1.1215 -3.2563 -0.1774 N 0 0 0 0 0 0 + 0.0729 -2.6496 -0.0017 C 0 0 0 0 0 0 + 0.2372 -1.3625 0.4822 C 0 0 0 0 0 0 + -0.9360 -0.6458 0.7918 C 0 0 0 0 0 0 + 1.6430 -0.8237 0.6190 C 0 0 0 0 0 0 + 1.9377 0.0873 -0.4730 N 0 0 0 0 0 0 + 3.1298 0.7666 -0.6210 C 0 0 0 0 0 0 + 3.2888 1.6269 -1.7168 C 0 0 0 0 0 0 + 4.4734 2.3429 -1.9185 C 0 0 0 0 0 0 + 5.5270 2.2100 -1.0206 C 0 0 0 0 0 0 + 5.3917 1.3624 0.0744 C 0 0 0 0 0 0 + 4.2029 0.6488 0.2700 C 0 0 0 0 0 0 + -3.7712 0.4860 1.3539 N 0 0 0 0 0 0 + -5.6334 -3.4547 -0.0470 N 0 0 0 0 0 0 + -0.8409 0.7711 1.3042 C 0 0 0 0 0 0 + 0.9332 -3.2590 -0.2768 H 0 0 0 0 0 0 + 2.3600 -1.6546 0.6102 H 0 0 0 0 0 0 + 1.7536 -0.3341 1.5938 H 0 0 0 0 0 0 + 1.2106 0.2259 -1.1721 H 0 0 0 0 0 0 + 2.4790 1.7499 -2.4353 H 0 0 0 0 0 0 + 4.5685 3.0034 -2.7785 H 0 0 0 0 0 0 + 6.4507 2.7649 -1.1732 H 0 0 0 0 0 0 + 6.2116 1.2526 0.7823 H 0 0 0 0 0 0 + 4.1409 -0.0025 1.1392 H 0 0 0 0 0 0 + -3.4193 0.6570 2.2927 H 0 0 0 0 0 0 + -3.5046 1.2452 0.7319 H 0 0 0 0 0 0 + -5.5642 -4.3963 -0.4041 H 0 0 0 0 0 0 + -6.5360 -3.0466 0.1472 H 0 0 0 0 0 0 + 0.1832 1.1442 1.3694 H 0 0 0 0 0 0 + -1.2541 0.8371 2.3148 H 0 0 0 0 0 0 + -1.3636 1.4541 0.6284 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 22 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +27-5 + +> <Family> +J.1 + +> <PC_uM> +0.080000 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.170000 + +> <set> +0 + +$$$$ +27-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.7076 -1.4119 0.8247 N 0 0 0 0 0 0 + -4.7152 -2.5340 0.1214 C 0 0 0 0 0 0 + -3.6287 -3.1115 -0.3665 N 0 0 0 0 0 0 + -2.4586 -2.5379 -0.1435 C 0 0 0 0 0 0 + -2.2954 -1.3504 0.5798 C 0 0 0 0 0 0 + -3.5206 -0.8282 1.0528 C 0 0 0 0 0 0 + -1.4323 -3.1950 -0.6736 N 0 0 0 0 0 0 + -0.1814 -2.7108 -0.5125 C 0 0 0 0 0 0 + 0.1303 -1.5546 0.1832 C 0 0 0 0 0 0 + -0.9480 -0.8386 0.7410 C 0 0 0 0 0 0 + 1.5841 -1.1422 0.2735 C 0 0 0 0 0 0 + 1.8487 -0.0556 -0.6513 N 0 0 0 0 0 0 + 3.0551 0.6112 -0.8096 C 0 0 0 0 0 0 + 3.0696 1.6682 -1.7419 C 0 0 0 0 0 0 + 4.2173 2.4232 -1.9885 C 0 0 0 0 0 0 + 5.3874 2.1368 -1.3019 C 0 0 0 0 0 0 + 5.4087 1.0971 -0.3717 C 0 0 0 0 0 0 + 4.2580 0.3311 -0.1166 C 0 0 0 0 0 0 + -3.6186 0.3366 1.8001 N 0 0 0 0 0 0 + -5.9152 -3.1308 -0.1135 N 0 0 0 0 0 0 + -0.6922 0.4438 1.4955 C 0 0 0 0 0 0 + 4.2384 -0.7031 0.7868 O 0 0 0 0 0 0 + 5.4363 -0.9914 1.5039 C 0 0 0 0 0 0 + 0.5980 -3.3086 -0.9841 H 0 0 0 0 0 0 + 2.2199 -2.0023 0.0299 H 0 0 0 0 0 0 + 1.8083 -0.8612 1.3087 H 0 0 0 0 0 0 + 1.0691 0.2372 -1.2373 H 0 0 0 0 0 0 + 2.1641 1.9176 -2.2952 H 0 0 0 0 0 0 + 4.1915 3.2323 -2.7158 H 0 0 0 0 0 0 + 6.2873 2.7204 -1.4876 H 0 0 0 0 0 0 + 6.3493 0.9102 0.1397 H 0 0 0 0 0 0 + -3.1700 0.2986 2.7121 H 0 0 0 0 0 0 + -3.3495 1.1847 1.3077 H 0 0 0 0 0 0 + -5.9558 -3.9874 -0.6457 H 0 0 0 0 0 0 + -6.7602 -2.7120 0.2466 H 0 0 0 0 0 0 + -1.0021 0.3378 2.5391 H 0 0 0 0 0 0 + -1.2194 1.2752 1.0190 H 0 0 0 0 0 0 + 0.3599 0.7349 1.5183 H 0 0 0 0 0 0 + 5.2270 -1.8305 2.1743 H 0 0 0 0 0 0 + 5.7403 -0.1404 2.1219 H 0 0 0 0 0 0 + 6.2371 -1.3008 0.8246 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 22 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +27-6 + +> <Family> +J.1 + +> <PC_uM> +0.117000 + +> <TG_uM> +0.023000 + +> <RL_uM> +0.169000 + +> <set> +0 + +$$$$ +27-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -5.0390 -1.5123 -0.8481 N 0 0 0 0 0 0 + -4.7169 -2.7833 -0.6637 C 0 0 0 0 0 0 + -3.4908 -3.2068 -0.4009 N 0 0 0 0 0 0 + -2.5240 -2.3102 -0.3044 C 0 0 0 0 0 0 + -2.7164 -0.9317 -0.4513 C 0 0 0 0 0 0 + -4.0571 -0.6015 -0.7559 C 0 0 0 0 0 0 + -1.3322 -2.8370 -0.0495 N 0 0 0 0 0 0 + -0.2550 -2.0251 0.0337 C 0 0 0 0 0 0 + -0.2870 -0.6463 -0.1129 C 0 0 0 0 0 0 + -1.5597 -0.0674 -0.2907 C 0 0 0 0 0 0 + 1.0134 0.1236 -0.0018 C 0 0 0 0 0 0 + 2.0619 -0.5019 -0.7991 N 0 0 0 0 0 0 + 3.3975 -0.1427 -0.7531 C 0 0 0 0 0 0 + 4.2972 -0.8057 -1.5993 C 0 0 0 0 0 0 + 5.6629 -0.5180 -1.5770 C 0 0 0 0 0 0 + 6.1539 0.4367 -0.6919 C 0 0 0 0 0 0 + 5.2866 1.1017 0.1747 C 0 0 0 0 0 0 + 3.9179 0.8037 0.1435 C 0 0 0 0 0 0 + -4.4936 0.6955 -0.9824 N 0 0 0 0 0 0 + -5.7074 -3.7117 -0.7541 N 0 0 0 0 0 0 + -1.7107 1.4341 -0.3240 C 0 0 0 0 0 0 + 5.8928 2.0109 0.9993 O 0 0 0 0 0 0 + 5.0519 2.7219 1.9064 C 0 0 0 0 0 0 + 0.6842 -2.5429 0.2287 H 0 0 0 0 0 0 + 1.2872 0.1515 1.0595 H 0 0 0 0 0 0 + 0.9096 1.1492 -0.3617 H 0 0 0 0 0 0 + 1.7542 -1.0373 -1.6106 H 0 0 0 0 0 0 + 3.9367 -1.5637 -2.2941 H 0 0 0 0 0 0 + 6.3411 -1.0418 -2.2477 H 0 0 0 0 0 0 + 7.2197 0.6577 -0.6773 H 0 0 0 0 0 0 + 3.2405 1.3164 0.8181 H 0 0 0 0 0 0 + -4.0288 1.1788 -1.7472 H 0 0 0 0 0 0 + -4.5303 1.2861 -0.1554 H 0 0 0 0 0 0 + -5.4948 -4.6893 -0.6200 H 0 0 0 0 0 0 + -6.6517 -3.4166 -0.9549 H 0 0 0 0 0 0 + -0.8623 1.9587 0.1206 H 0 0 0 0 0 0 + -2.5579 1.7519 0.2887 H 0 0 0 0 0 0 + -1.8304 1.7829 -1.3535 H 0 0 0 0 0 0 + 5.6857 3.4019 2.4836 H 0 0 0 0 0 0 + 4.5670 2.0382 2.6109 H 0 0 0 0 0 0 + 4.3158 3.3277 1.3678 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +27-7 + +> <Family> +J.1 + +> <PC_uM> +0.068900 + +> <TG_uM> +0.007400 + +> <RL_uM> +0.080100 + +> <set> +0 + +$$$$ +27-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -5.4860 -1.6677 -0.0861 N 0 0 0 0 0 0 + -5.0927 -2.9230 0.0650 C 0 0 0 0 0 0 + -3.8366 -3.2871 0.2674 N 0 0 0 0 0 0 + -2.9126 -2.3437 0.3352 C 0 0 0 0 0 0 + -3.1801 -0.9749 0.2179 C 0 0 0 0 0 0 + -4.5480 -0.7095 -0.0232 C 0 0 0 0 0 0 + -1.6859 -2.8128 0.5294 N 0 0 0 0 0 0 + -0.6482 -1.9485 0.5779 C 0 0 0 0 0 0 + -0.7557 -0.5711 0.4555 C 0 0 0 0 0 0 + -2.0622 -0.0551 0.3410 C 0 0 0 0 0 0 + 0.5103 0.2589 0.5210 C 0 0 0 0 0 0 + 1.5376 -0.2878 -0.3575 N 0 0 0 0 0 0 + 2.8527 0.1355 -0.3695 C 0 0 0 0 0 0 + 3.7397 -0.4416 -1.2860 C 0 0 0 0 0 0 + 5.0921 -0.0807 -1.3197 C 0 0 0 0 0 0 + 5.5966 0.8617 -0.4258 C 0 0 0 0 0 0 + 4.7326 1.4340 0.5035 C 0 0 0 0 0 0 + 3.3776 1.0669 0.5319 C 0 0 0 0 0 0 + -5.0587 0.5663 -0.2113 N 0 0 0 0 0 0 + -6.0385 -3.8992 0.0039 N 0 0 0 0 0 0 + -2.2898 1.4370 0.3348 C 0 0 0 0 0 0 + 6.9302 1.1290 -0.5586 O 0 0 0 0 0 0 + 7.4830 2.0928 0.3370 C 0 0 0 0 0 0 + 0.3240 -2.4202 0.7218 H 0 0 0 0 0 0 + 0.8446 0.2639 1.5654 H 0 0 0 0 0 0 + 0.3387 1.2905 0.2078 H 0 0 0 0 0 0 + 1.2090 -0.8101 -1.1692 H 0 0 0 0 0 0 + 3.3843 -1.1888 -1.9947 H 0 0 0 0 0 0 + 5.7493 -0.5476 -2.0513 H 0 0 0 0 0 0 + 5.0715 2.1696 1.2282 H 0 0 0 0 0 0 + 2.7454 1.5406 1.2800 H 0 0 0 0 0 0 + -5.0883 1.1441 0.6249 H 0 0 0 0 0 0 + -4.6535 1.0819 -0.9888 H 0 0 0 0 0 0 + -5.7715 -4.8664 0.1129 H 0 0 0 0 0 0 + -7.0043 -3.6498 -0.1517 H 0 0 0 0 0 0 + -3.1249 1.7043 0.9869 H 0 0 0 0 0 0 + -2.4707 1.7912 -0.6839 H 0 0 0 0 0 0 + -1.4510 1.9992 0.7506 H 0 0 0 0 0 0 + 8.5465 2.1946 0.1006 H 0 0 0 0 0 0 + 7.4023 1.7559 1.3757 H 0 0 0 0 0 0 + 7.0144 3.0727 0.1985 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +27-8 + +> <Family> +J.1 + +> <PC_uM> +0.095400 + +> <TG_uM> +0.012000 + +> <RL_uM> +0.055600 + +> <set> +0 + +$$$$ +27-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.6540 -1.5973 0.5959 N 0 0 0 0 0 0 + -4.4333 -2.8850 0.3797 C 0 0 0 0 0 0 + -3.2290 -3.4229 0.2674 N 0 0 0 0 0 0 + -2.1753 -2.6315 0.3736 C 0 0 0 0 0 0 + -2.2533 -1.2514 0.5972 C 0 0 0 0 0 0 + -3.5856 -0.7923 0.7061 C 0 0 0 0 0 0 + -1.0155 -3.2675 0.2476 N 0 0 0 0 0 0 + 0.1364 -2.5684 0.3457 C 0 0 0 0 0 0 + 0.2117 -1.2051 0.5782 C 0 0 0 0 0 0 + -1.0092 -0.5106 0.6870 C 0 0 0 0 0 0 + 1.5826 -0.5744 0.6641 C 0 0 0 0 0 0 + 1.9369 -0.0017 -0.6292 N 0 0 0 0 0 0 + 3.1801 0.6251 -0.7580 C 0 0 0 0 0 0 + 3.1967 2.0218 -0.9134 C 0 0 0 0 0 0 + 4.3980 2.7340 -0.9798 C 0 0 0 0 0 0 + 5.6120 2.0616 -0.8875 C 0 0 0 0 0 0 + 5.6242 0.6765 -0.7342 C 0 0 0 0 0 0 + 4.4209 -0.0378 -0.6675 C 0 0 0 0 0 0 + -3.9219 0.5340 0.9348 N 0 0 0 0 0 0 + -5.5122 -3.7062 0.2666 N 0 0 0 0 0 0 + -1.0124 0.9838 0.8994 C 0 0 0 0 0 0 + 4.5349 -1.7635 -0.5625 Cl 0 0 0 0 0 0 + 1.0397 -3.1657 0.2251 H 0 0 0 0 0 0 + 2.3038 -1.3346 0.9815 H 0 0 0 0 0 0 + 1.6024 0.1874 1.4522 H 0 0 0 0 0 0 + 1.1657 0.4661 -1.1049 H 0 0 0 0 0 0 + 2.2601 2.5750 -0.9727 H 0 0 0 0 0 0 + 4.3812 3.8161 -1.0988 H 0 0 0 0 0 0 + 6.5485 2.6138 -0.9397 H 0 0 0 0 0 0 + 6.5782 0.1566 -0.6761 H 0 0 0 0 0 0 + -3.6026 0.9099 1.8243 H 0 0 0 0 0 0 + -3.6903 1.1707 0.1764 H 0 0 0 0 0 0 + -5.3790 -4.6929 0.1005 H 0 0 0 0 0 0 + -6.4424 -3.3223 0.3467 H 0 0 0 0 0 0 + -1.4323 1.2267 1.8798 H 0 0 0 0 0 0 + -1.5774 1.4790 0.1047 H 0 0 0 0 0 0 + -0.0169 1.4313 0.8669 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 22 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +27-9 + +> <Family> +J.1 + +> <PC_uM> +0.047000 + +> <TG_uM> +0.007100 + +> <RL_uM> +0.088000 + +> <set> +0 + +$$$$ +27-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.8313 -0.4696 -0.7521 N 0 0 0 0 0 0 + -4.8099 -1.7561 -0.4391 C 0 0 0 0 0 0 + -3.7472 -2.3872 0.0346 N 0 0 0 0 0 0 + -2.6333 -1.6971 0.2093 C 0 0 0 0 0 0 + -2.5057 -0.3325 -0.0769 C 0 0 0 0 0 0 + -3.7013 0.2331 -0.5751 C 0 0 0 0 0 0 + -1.6267 -2.4208 0.6878 N 0 0 0 0 0 0 + -0.4337 -1.8282 0.9131 C 0 0 0 0 0 0 + -0.1658 -0.4887 0.6859 C 0 0 0 0 0 0 + -1.2189 0.2905 0.1667 C 0 0 0 0 0 0 + 1.2244 0.0235 0.9850 C 0 0 0 0 0 0 + 1.9753 0.1780 -0.2486 N 0 0 0 0 0 0 + 3.2752 0.6368 -0.3209 C 0 0 0 0 0 0 + 3.8872 0.7367 -1.5795 C 0 0 0 0 0 0 + 5.2020 1.1924 -1.7207 C 0 0 0 0 0 0 + 5.9329 1.5607 -0.5957 C 0 0 0 0 0 0 + 5.3411 1.4694 0.6600 C 0 0 0 0 0 0 + 4.0262 1.0125 0.7987 C 0 0 0 0 0 0 + -3.8264 1.5685 -0.9296 N 0 0 0 0 0 0 + -5.9522 -2.4742 -0.6146 N 0 0 0 0 0 0 + -0.9992 1.7547 -0.1281 C 0 0 0 0 0 0 + 6.2385 1.9248 2.0587 Cl 0 0 0 0 0 0 + 0.3362 -2.4962 1.2981 H 0 0 0 0 0 0 + 1.7433 -0.6813 1.6471 H 0 0 0 0 0 0 + 1.1562 0.9685 1.5364 H 0 0 0 0 0 0 + 1.5027 -0.0762 -1.1141 H 0 0 0 0 0 0 + 3.3369 0.4551 -2.4771 H 0 0 0 0 0 0 + 5.6511 1.2583 -2.7098 H 0 0 0 0 0 0 + 6.9549 1.9148 -0.7065 H 0 0 0 0 0 0 + 3.5998 0.9554 1.7966 H 0 0 0 0 0 0 + -3.2577 1.8551 -1.7227 H 0 0 0 0 0 0 + -3.7211 2.2268 -0.1615 H 0 0 0 0 0 0 + -5.9688 -3.4572 -0.3861 H 0 0 0 0 0 0 + -6.7788 -2.0180 -0.9720 H 0 0 0 0 0 0 + 0.0183 2.0941 0.0760 H 0 0 0 0 0 0 + -1.6556 2.3692 0.4948 H 0 0 0 0 0 0 + -1.1734 1.9577 -1.1887 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +27-10 + +> <Family> +J.1 + +> <PC_uM> +0.023000 + +> <TG_uM> +0.011000 + +> <RL_uM> +0.037000 + +> <set> +0 + +$$$$ +27-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -5.2481 -0.5431 -0.1366 N 0 0 0 0 0 0 + -4.9478 -1.8317 -0.0875 C 0 0 0 0 0 0 + -3.7219 -2.3016 0.0802 N 0 0 0 0 0 0 + -2.7314 -1.4366 0.2183 C 0 0 0 0 0 0 + -2.8981 -0.0471 0.2108 C 0 0 0 0 0 0 + -4.2427 0.3361 -0.0016 C 0 0 0 0 0 0 + -1.5424 -2.0077 0.3700 N 0 0 0 0 0 0 + -0.4443 -1.2279 0.4836 C 0 0 0 0 0 0 + -0.4505 0.1589 0.4694 C 0 0 0 0 0 0 + -1.7161 0.7759 0.4012 C 0 0 0 0 0 0 + 0.8698 0.8913 0.6001 C 0 0 0 0 0 0 + 1.8781 0.3171 -0.2828 N 0 0 0 0 0 0 + 3.2206 0.6429 -0.2420 C 0 0 0 0 0 0 + 4.0862 0.0481 -1.1724 C 0 0 0 0 0 0 + 5.4621 0.3043 -1.1607 C 0 0 0 0 0 0 + 5.9951 1.1572 -0.2015 C 0 0 0 0 0 0 + 5.1625 1.7476 0.7428 C 0 0 0 0 0 0 + 3.7862 1.4844 0.7235 C 0 0 0 0 0 0 + -4.6582 1.6568 -0.0842 N 0 0 0 0 0 0 + -5.9621 -2.7285 -0.2220 N 0 0 0 0 0 0 + -1.8341 2.2764 0.5147 C 0 0 0 0 0 0 + 7.6854 1.4767 -0.1782 Cl 0 0 0 0 0 0 + 0.4899 -1.7800 0.5888 H 0 0 0 0 0 0 + 1.1780 0.8237 1.6502 H 0 0 0 0 0 0 + 0.7768 1.9454 0.3312 H 0 0 0 0 0 0 + 1.5343 -0.1291 -1.1329 H 0 0 0 0 0 0 + 3.6917 -0.6313 -1.9273 H 0 0 0 0 0 0 + 6.1019 -0.1703 -1.9006 H 0 0 0 0 0 0 + 5.5690 2.4121 1.5017 H 0 0 0 0 0 0 + 3.1713 1.9634 1.4821 H 0 0 0 0 0 0 + -4.6441 2.1666 0.7956 H 0 0 0 0 0 0 + -4.2163 2.2016 -0.8206 H 0 0 0 0 0 0 + -5.7662 -3.7183 -0.1913 H 0 0 0 0 0 0 + -6.9070 -2.3985 -0.3545 H 0 0 0 0 0 0 + -2.6432 2.5502 1.1962 H 0 0 0 0 0 0 + -1.9956 2.7220 -0.4709 H 0 0 0 0 0 0 + -0.9534 2.7422 0.9616 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +27-11 + +> <Family> +J.1 + +> <PC_uM> +0.055400 + +> <TG_uM> +0.019000 + +> <RL_uM> +0.051000 + +> <set> +0 + +$$$$ +27-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -5.3146 -0.5917 -0.1380 N 0 0 0 0 0 0 + -5.0128 -1.8800 -0.0885 C 0 0 0 0 0 0 + -3.7865 -2.3483 0.0793 N 0 0 0 0 0 0 + -2.7972 -1.4821 0.2181 C 0 0 0 0 0 0 + -2.9657 -0.0927 0.2112 C 0 0 0 0 0 0 + -4.3102 0.2887 -0.0030 C 0 0 0 0 0 0 + -1.6075 -2.0516 0.3699 N 0 0 0 0 0 0 + -0.5105 -1.2703 0.4834 C 0 0 0 0 0 0 + -0.5189 0.1164 0.4705 C 0 0 0 0 0 0 + -1.7852 0.7317 0.4038 C 0 0 0 0 0 0 + 0.8004 0.8508 0.6009 C 0 0 0 0 0 0 + 1.8084 0.2784 -0.2835 N 0 0 0 0 0 0 + 3.1509 0.6043 -0.2431 C 0 0 0 0 0 0 + 4.0168 0.0084 -1.1724 C 0 0 0 0 0 0 + 5.3925 0.2649 -1.1618 C 0 0 0 0 0 0 + 5.9244 1.1200 -0.2038 C 0 0 0 0 0 0 + 5.0921 1.7117 0.7403 C 0 0 0 0 0 0 + 3.7163 1.4473 0.7211 C 0 0 0 0 0 0 + -4.7271 1.6088 -0.0885 N 0 0 0 0 0 0 + -6.0262 -2.7779 -0.2230 N 0 0 0 0 0 0 + -1.9046 2.2318 0.5215 C 0 0 0 0 0 0 + 7.7806 1.4729 -0.1797 Br 0 0 0 0 0 0 + 0.4244 -1.8209 0.5874 H 0 0 0 0 0 0 + 1.1097 0.7828 1.6506 H 0 0 0 0 0 0 + 0.7048 1.9052 0.3330 H 0 0 0 0 0 0 + 1.4642 -0.1669 -1.1338 H 0 0 0 0 0 0 + 3.6223 -0.6725 -1.9260 H 0 0 0 0 0 0 + 6.0299 -0.2118 -1.9028 H 0 0 0 0 0 0 + 5.4951 2.3782 1.4997 H 0 0 0 0 0 0 + 3.1008 1.9267 1.4790 H 0 0 0 0 0 0 + -4.7158 2.1199 0.7905 H 0 0 0 0 0 0 + -4.2842 2.1532 -0.8248 H 0 0 0 0 0 0 + -5.8291 -3.7674 -0.1935 H 0 0 0 0 0 0 + -6.9711 -2.4484 -0.3558 H 0 0 0 0 0 0 + -2.7192 2.5037 1.1972 H 0 0 0 0 0 0 + -2.0578 2.6811 -0.4637 H 0 0 0 0 0 0 + -1.0275 2.6952 0.9784 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +27-12 + +> <Family> +J.1 + +> <PC_uM> +0.080800 + +> <TG_uM> +0.009500 + +> <RL_uM> +0.034900 + +> <set> +0 + +$$$$ +27-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.2423 -0.3611 -1.4755 N 0 0 0 0 0 0 + -4.5894 -1.6189 -1.2524 C 0 0 0 0 0 0 + -3.8230 -2.5002 -0.6305 N 0 0 0 0 0 0 + -2.6379 -2.1064 -0.1967 C 0 0 0 0 0 0 + -2.1412 -0.8069 -0.3460 C 0 0 0 0 0 0 + -3.0374 0.0392 -1.0393 C 0 0 0 0 0 0 + -1.9455 -3.0672 0.4034 N 0 0 0 0 0 0 + -0.7047 -2.7980 0.8639 C 0 0 0 0 0 0 + -0.0785 -1.5633 0.7828 C 0 0 0 0 0 0 + -0.8246 -0.5203 0.1978 C 0 0 0 0 0 0 + 1.3459 -1.4564 1.2966 C 0 0 0 0 0 0 + 2.3295 -1.6481 0.2147 N 0 0 0 0 0 0 + 2.9101 -0.5749 -0.4487 C 0 0 0 0 0 0 + 3.1082 -0.5881 -1.8391 C 0 0 0 0 0 0 + 3.6953 0.4896 -2.5080 C 0 0 0 0 0 0 + 4.1050 1.6101 -1.7938 C 0 0 0 0 0 0 + 3.9368 1.6563 -0.4118 C 0 0 0 0 0 0 + 3.3521 0.5665 0.2471 C 0 0 0 0 0 0 + -2.7669 1.3685 -1.3292 N 0 0 0 0 0 0 + -5.8093 -2.0321 -1.6910 N 0 0 0 0 0 0 + -0.2574 0.8753 0.1285 C 0 0 0 0 0 0 + 4.3885 2.8048 0.1800 O 0 0 0 0 0 0 + 4.1661 2.9384 1.5828 C 0 0 0 0 0 0 + 2.4733 -2.9981 -0.3346 C 0 0 0 0 0 0 + -0.2015 -3.6523 1.3163 H 0 0 0 0 0 0 + 1.5130 -2.2327 2.0562 H 0 0 0 0 0 0 + 1.4836 -0.5257 1.8535 H 0 0 0 0 0 0 + 2.7863 -1.4370 -2.4398 H 0 0 0 0 0 0 + 3.8276 0.4522 -3.5877 H 0 0 0 0 0 0 + 4.5599 2.4467 -2.3206 H 0 0 0 0 0 0 + 3.2592 0.5807 1.3285 H 0 0 0 0 0 0 + -1.9471 1.5234 -1.9108 H 0 0 0 0 0 0 + -2.7549 1.9882 -0.5230 H 0 0 0 0 0 0 + -6.1034 -2.9846 -1.5335 H 0 0 0 0 0 0 + -6.4178 -1.3797 -2.1631 H 0 0 0 0 0 0 + 0.6254 1.0115 0.7523 H 0 0 0 0 0 0 + -0.9760 1.6003 0.5205 H 0 0 0 0 0 0 + 0.0189 1.1253 -0.8998 H 0 0 0 0 0 0 + 4.5357 3.9225 1.8857 H 0 0 0 0 0 0 + 4.7287 2.1836 2.1417 H 0 0 0 0 0 0 + 3.0977 2.8954 1.8192 H 0 0 0 0 0 0 + 3.4937 -3.1735 -0.6941 H 0 0 0 0 0 0 + 1.7697 -3.1630 -1.1577 H 0 0 0 0 0 0 + 2.2783 -3.7539 0.4345 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +27-13 + +> <Family> +J.1 + +> <PC_uM> +0.030000 + +> <TG_uM> +0.006300 + +> <RL_uM> +0.018000 + +> <set> +0 + +$$$$ +27-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.6090 -1.3202 -0.2069 N 0 0 0 0 0 0 + -5.2020 -2.0597 -1.2269 C 0 0 0 0 0 0 + -3.9458 -2.1277 -1.6400 N 0 0 0 0 0 0 + -3.0379 -1.4032 -1.0087 C 0 0 0 0 0 0 + -3.3242 -0.5534 0.0662 C 0 0 0 0 0 0 + -4.6873 -0.5880 0.4381 C 0 0 0 0 0 0 + -1.8095 -1.5483 -1.4913 N 0 0 0 0 0 0 + -0.7860 -0.8881 -0.9051 C 0 0 0 0 0 0 + -0.9141 -0.0325 0.1785 C 0 0 0 0 0 0 + -2.2258 0.2048 0.6370 C 0 0 0 0 0 0 + 0.3321 0.6331 0.7387 C 0 0 0 0 0 0 + 1.4637 -0.3073 0.8501 N 0 0 0 0 0 0 + 2.7274 -0.0321 0.3466 C 0 0 0 0 0 0 + 3.6556 -1.0575 0.1034 C 0 0 0 0 0 0 + 4.9366 -0.7979 -0.4049 C 0 0 0 0 0 0 + 5.3409 0.5045 -0.6812 C 0 0 0 0 0 0 + 4.4456 1.5409 -0.4473 C 0 0 0 0 0 0 + 3.1610 1.2707 0.0569 C 0 0 0 0 0 0 + -5.2105 0.1376 1.4984 N 0 0 0 0 0 0 + -6.1310 -2.8015 -1.8868 N 0 0 0 0 0 0 + -2.4741 1.2313 1.7147 C 0 0 0 0 0 0 + 6.6126 0.6284 -1.1638 O 0 0 0 0 0 0 + 7.0799 1.9548 -1.4046 C 0 0 0 0 0 0 + 1.2904 -1.4579 1.7453 C 0 0 0 0 0 0 + 0.1886 -1.0807 -1.3534 H 0 0 0 0 0 0 + 0.1628 1.0331 1.7421 H 0 0 0 0 0 0 + 0.5422 1.4787 0.0765 H 0 0 0 0 0 0 + 3.3973 -2.0987 0.2888 H 0 0 0 0 0 0 + 5.6167 -1.6305 -0.5810 H 0 0 0 0 0 0 + 4.7047 2.5794 -0.6359 H 0 0 0 0 0 0 + 2.5237 2.1318 0.2492 H 0 0 0 0 0 0 + -4.7885 -0.0516 2.4039 H 0 0 0 0 0 0 + -5.2801 1.1389 1.3379 H 0 0 0 0 0 0 + -5.8503 -3.3815 -2.6633 H 0 0 0 0 0 0 + -7.0941 -2.7792 -1.5855 H 0 0 0 0 0 0 + -2.6275 0.7412 2.6795 H 0 0 0 0 0 0 + -3.3314 1.8599 1.4637 H 0 0 0 0 0 0 + -1.6524 1.9438 1.8159 H 0 0 0 0 0 0 + 8.1061 1.8837 -1.7778 H 0 0 0 0 0 0 + 7.1013 2.5393 -0.4790 H 0 0 0 0 0 0 + 6.4797 2.4510 -2.1740 H 0 0 0 0 0 0 + 2.0755 -1.4824 2.5097 H 0 0 0 0 0 0 + 1.3050 -2.3964 1.1813 H 0 0 0 0 0 0 + 0.3336 -1.4108 2.2777 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 24 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +27-14 + +> <Family> +J.1 + +> <PC_uM> +0.035000 + +> <TG_uM> +0.007300 + +> <RL_uM> +0.013000 + +> <set> +0 + +$$$$ +27-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.5213 -1.1208 1.5150 N 0 0 0 0 0 0 + -4.5935 -2.4015 1.1864 C 0 0 0 0 0 0 + -3.5485 -3.1410 0.8500 N 0 0 0 0 0 0 + -2.3540 -2.5746 0.8444 C 0 0 0 0 0 0 + -2.1216 -1.2356 1.1797 C 0 0 0 0 0 0 + -3.3096 -0.5432 1.5073 C 0 0 0 0 0 0 + -1.3748 -3.3981 0.4863 N 0 0 0 0 0 0 + -0.1080 -2.9334 0.4253 C 0 0 0 0 0 0 + 0.2710 -1.6355 0.7277 C 0 0 0 0 0 0 + -0.7520 -0.7583 1.1404 C 0 0 0 0 0 0 + 1.7346 -1.2658 0.5868 C 0 0 0 0 0 0 + 1.9467 -0.3816 -0.5663 N 0 0 0 0 0 0 + 2.8561 0.6771 -0.4419 C 0 0 0 0 0 0 + 2.3887 1.9642 -0.7682 C 0 0 0 0 0 0 + 3.2110 3.0901 -0.6724 C 0 0 0 0 0 0 + 4.5303 2.9524 -0.2559 C 0 0 0 0 0 0 + 5.0276 1.6883 0.0554 C 0 0 0 0 0 0 + 4.2040 0.5581 -0.0406 C 0 0 0 0 0 0 + -3.3415 0.7983 1.8591 N 0 0 0 0 0 0 + -5.8185 -2.9936 1.1934 N 0 0 0 0 0 0 + -0.4182 0.6622 1.5240 C 0 0 0 0 0 0 + 4.9412 -0.9717 0.3001 Cl 0 0 0 0 0 0 + 1.8873 -0.9644 -1.9063 C 0 0 0 0 0 0 + 0.6259 -3.6724 0.1047 H 0 0 0 0 0 0 + 2.3395 -2.1742 0.4735 H 0 0 0 0 0 0 + 2.0621 -0.8041 1.5272 H 0 0 0 0 0 0 + 1.3565 2.0950 -1.0920 H 0 0 0 0 0 0 + 2.8170 4.0733 -0.9235 H 0 0 0 0 0 0 + 5.1745 3.8265 -0.1809 H 0 0 0 0 0 0 + 6.0662 1.5888 0.3647 H 0 0 0 0 0 0 + -2.9049 1.0172 2.7511 H 0 0 0 0 0 0 + -3.0171 1.4381 1.1381 H 0 0 0 0 0 0 + -5.9076 -3.9687 0.9485 H 0 0 0 0 0 0 + -6.6328 -2.4536 1.4470 H 0 0 0 0 0 0 + -0.8039 0.8888 2.5217 H 0 0 0 0 0 0 + -0.8243 1.3601 0.7861 H 0 0 0 0 0 0 + 0.6541 0.8524 1.5895 H 0 0 0 0 0 0 + 1.7753 -0.1900 -2.6737 H 0 0 0 0 0 0 + 1.0287 -1.6357 -2.0051 H 0 0 0 0 0 0 + 2.7940 -1.5405 -2.1211 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 22 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +27-15 + +> <Family> +J.1 + +> <PC_uM> +0.084000 + +> <TG_uM> +0.018000 + +> <RL_uM> +0.100000 + +> <set> +0 + +$$$$ +27-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -5.2279 -0.6347 0.1143 N 0 0 0 0 0 0 + -4.9298 -1.5336 -0.8121 C 0 0 0 0 0 0 + -3.7319 -1.6678 -1.3600 N 0 0 0 0 0 0 + -2.7551 -0.8860 -0.9298 C 0 0 0 0 0 0 + -2.9108 0.0730 0.0768 C 0 0 0 0 0 0 + -4.2444 0.1782 0.5252 C 0 0 0 0 0 0 + -1.5934 -1.0858 -1.5425 N 0 0 0 0 0 0 + -0.5223 -0.3444 -1.1835 C 0 0 0 0 0 0 + -0.5213 0.6078 -0.1752 C 0 0 0 0 0 0 + -1.7358 0.8041 0.5085 C 0 0 0 0 0 0 + 0.7697 1.3606 0.0784 C 0 0 0 0 0 0 + 1.8297 0.4744 0.5898 N 0 0 0 0 0 0 + 3.0989 0.4288 0.0273 C 0 0 0 0 0 0 + 3.9524 -0.6736 0.2268 C 0 0 0 0 0 0 + 5.2357 -0.7352 -0.3342 C 0 0 0 0 0 0 + 5.6987 0.3151 -1.1146 C 0 0 0 0 0 0 + 4.8889 1.4209 -1.3331 C 0 0 0 0 0 0 + 3.6085 1.4720 -0.7641 C 0 0 0 0 0 0 + -4.6668 1.1205 1.4443 N 0 0 0 0 0 0 + -5.9225 -2.3650 -1.2318 N 0 0 0 0 0 0 + -1.8111 1.7683 1.6677 C 0 0 0 0 0 0 + 7.2729 0.2511 -1.8031 Cl 0 0 0 0 0 0 + 1.5513 -0.3007 1.8017 C 0 0 0 0 0 0 + 0.3842 -0.5503 -1.7528 H 0 0 0 0 0 0 + 0.6481 2.2055 0.7608 H 0 0 0 0 0 0 + 1.0315 1.8117 -0.8860 H 0 0 0 0 0 0 + 3.6283 -1.5310 0.8156 H 0 0 0 0 0 0 + 5.8561 -1.6097 -0.1546 H 0 0 0 0 0 0 + 5.2392 2.2563 -1.9355 H 0 0 0 0 0 0 + 3.0347 2.3785 -0.9406 H 0 0 0 0 0 0 + -5.6526 1.0571 1.6827 H 0 0 0 0 0 0 + -4.3452 2.0742 1.3205 H 0 0 0 0 0 0 + -5.7346 -3.0603 -1.9393 H 0 0 0 0 0 0 + -6.8435 -2.2837 -0.8269 H 0 0 0 0 0 0 + -2.4226 1.3596 2.4782 H 0 0 0 0 0 0 + -2.2107 2.7315 1.3364 H 0 0 0 0 0 0 + -0.8401 1.9453 2.1355 H 0 0 0 0 0 0 + 2.3692 -0.2089 2.5255 H 0 0 0 0 0 0 + 1.4012 -1.3577 1.5570 H 0 0 0 0 0 0 + 0.6495 0.0530 2.3103 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +27-16 + +> <Family> +J.1 + +> <PC_uM> +0.029000 + +> <TG_uM> +0.005400 + +> <RL_uM> +0.026000 + +> <set> +0 + +$$$$ +27-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.7241 -1.2231 1.5670 N 0 0 0 0 0 0 + -4.7915 -2.5004 1.2239 C 0 0 0 0 0 0 + -3.7478 -3.2252 0.8533 N 0 0 0 0 0 0 + -2.5594 -2.6465 0.8259 C 0 0 0 0 0 0 + -2.3326 -1.3091 1.1716 C 0 0 0 0 0 0 + -3.5188 -0.6332 1.5374 C 0 0 0 0 0 0 + -1.5807 -3.4557 0.4350 N 0 0 0 0 0 0 + -0.3204 -2.9776 0.3489 C 0 0 0 0 0 0 + 0.0511 -1.6780 0.6529 C 0 0 0 0 0 0 + -0.9696 -0.8169 1.1042 C 0 0 0 0 0 0 + 1.5097 -1.2922 0.4885 C 0 0 0 0 0 0 + 1.7251 -0.3129 -0.5907 N 0 0 0 0 0 0 + 2.6423 0.7241 -0.4629 C 0 0 0 0 0 0 + 2.5477 1.8857 -1.2513 C 0 0 0 0 0 0 + 3.4601 2.9431 -1.1327 C 0 0 0 0 0 0 + 4.4980 2.8575 -0.2147 C 0 0 0 0 0 0 + 4.6272 1.7259 0.5797 C 0 0 0 0 0 0 + 3.7073 0.6751 0.4526 C 0 0 0 0 0 0 + -3.5551 0.7032 1.9077 N 0 0 0 0 0 0 + -6.0103 -3.1046 1.2526 N 0 0 0 0 0 0 + -0.6387 0.6014 1.4999 C 0 0 0 0 0 0 + 5.7340 4.2766 -0.0484 Br 0 0 0 0 0 0 + 1.0938 -0.5474 -1.8915 C 0 0 0 0 0 0 + 0.4139 -3.7056 0.0053 H 0 0 0 0 0 0 + 2.1240 -2.1772 0.2790 H 0 0 0 0 0 0 + 1.8431 -0.9205 1.4650 H 0 0 0 0 0 0 + 1.7385 2.0034 -1.9702 H 0 0 0 0 0 0 + 3.3407 3.8224 -1.7617 H 0 0 0 0 0 0 + 5.4386 1.6380 1.2989 H 0 0 0 0 0 0 + 3.8696 -0.2006 1.0781 H 0 0 0 0 0 0 + -3.0991 0.9146 2.7917 H 0 0 0 0 0 0 + -3.2547 1.3559 1.1879 H 0 0 0 0 0 0 + -6.0962 -4.0774 0.9973 H 0 0 0 0 0 0 + -6.8236 -2.5754 1.5310 H 0 0 0 0 0 0 + -1.0021 0.8106 2.5097 H 0 0 0 0 0 0 + -1.0684 1.3058 0.7818 H 0 0 0 0 0 0 + 0.4336 0.7998 1.5418 H 0 0 0 0 0 0 + 0.2334 0.1169 -2.0242 H 0 0 0 0 0 0 + 0.7433 -1.5797 -1.9915 H 0 0 0 0 0 0 + 1.8009 -0.3875 -2.7138 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 21 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +27-17 + +> <Family> +J.1 + +> <PC_uM> +0.037000 + +> <TG_uM> +0.030000 + +> <RL_uM> +0.036000 + +> <set> +0 + +$$$$ +10-2b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.4879 -0.4931 1.3822 N 0 0 0 0 0 0 + -4.4988 -1.8097 1.1867 C 0 0 0 0 0 0 + -3.4341 -2.5995 1.2921 N 0 0 0 0 0 0 + -2.2742 -2.0414 1.6042 C 0 0 0 0 0 0 + -2.1436 -0.6740 1.8328 C 0 0 0 0 0 0 + -3.3210 0.0669 1.7227 C 0 0 0 0 0 0 + -1.2212 -2.8603 1.6846 N 0 0 0 0 0 0 + -0.0022 -2.3450 1.9897 C 0 0 0 0 0 0 + 0.2343 -1.0050 2.2354 C 0 0 0 0 0 0 + -0.8641 -0.1544 2.1455 C 0 0 0 0 0 0 + 1.6099 -0.4911 2.5432 C 0 0 0 0 0 0 + 3.8346 1.2002 0.1791 C 0 0 0 0 0 0 + 3.0397 1.1865 -0.9761 C 0 0 0 0 0 0 + 3.5176 1.7448 -2.1647 C 0 0 0 0 0 0 + 4.7875 2.3185 -2.2077 C 0 0 0 0 0 0 + 5.5839 2.3366 -1.0639 C 0 0 0 0 0 0 + 5.1103 1.7798 0.1264 C 0 0 0 0 0 0 + -3.3491 1.4398 1.8899 N 0 0 0 0 0 0 + -5.6851 -2.3884 0.8544 N 0 0 0 0 0 0 + 2.1341 0.0888 1.3426 O 0 0 0 0 0 0 + 3.3742 0.6194 1.4719 C 0 0 0 0 0 0 + 4.0381 0.6274 2.4992 O 0 0 0 0 0 0 + 0.8054 -3.0747 2.0273 H 0 0 0 0 0 0 + -0.7318 0.9133 2.3104 H 0 0 0 0 0 0 + 2.2604 -1.3078 2.8787 H 0 0 0 0 0 0 + 1.5540 0.2642 3.3367 H 0 0 0 0 0 0 + 2.0448 0.7461 -0.9709 H 0 0 0 0 0 0 + 2.8966 1.7317 -3.0591 H 0 0 0 0 0 0 + 5.1573 2.7528 -3.1352 H 0 0 0 0 0 0 + 6.5755 2.7848 -1.0980 H 0 0 0 0 0 0 + 5.7456 1.8025 1.0104 H 0 0 0 0 0 0 + -2.7791 1.8510 2.6221 H 0 0 0 0 0 0 + -4.2634 1.8690 1.7787 H 0 0 0 0 0 0 + -5.7324 -3.3844 0.6976 H 0 0 0 0 0 0 + -6.5122 -1.8165 0.7656 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 20 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 +M END +> <Name> +10-2b + +> <Family> +J.1 + +> <PC_uM> +5.450000 + +> <TG_uM> +1.900000 + +> <RL_uM> +3.900000 + +> <set> +2 + +$$$$ +10-2c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -4.6024 -0.5592 1.3079 N 0 0 0 0 0 0 + -4.5855 -1.8825 1.2574 C 0 0 0 0 0 0 + -3.4986 -2.6180 1.4306 N 0 0 0 0 0 0 + -2.3545 -2.0007 1.6705 C 0 0 0 0 0 0 + -2.2194 -0.6099 1.7546 C 0 0 0 0 0 0 + -3.4416 0.0695 1.5508 C 0 0 0 0 0 0 + -1.3242 -2.8256 1.8273 N 0 0 0 0 0 0 + -0.0982 -2.3164 2.0761 C 0 0 0 0 0 0 + 0.1809 -0.9657 2.1907 C 0 0 0 0 0 0 + -0.8988 -0.0763 2.0265 C 0 0 0 0 0 0 + 1.6035 -0.5454 2.4608 C 0 0 0 0 0 0 + 3.8059 1.2109 0.1232 C 0 0 0 0 0 0 + 2.9719 1.2914 -1.0013 C 0 0 0 0 0 0 + 3.4257 1.9086 -2.1701 C 0 0 0 0 0 0 + 4.7103 2.4478 -2.2235 C 0 0 0 0 0 0 + 5.5455 2.3723 -1.1100 C 0 0 0 0 0 0 + 5.0961 1.7563 0.0603 C 0 0 0 0 0 0 + -3.5639 1.4509 1.5855 N 0 0 0 0 0 0 + -5.7589 -2.5260 1.0122 N 0 0 0 0 0 0 + 2.1145 0.0760 1.2750 O 0 0 0 0 0 0 + 3.3719 0.5662 1.3944 C 0 0 0 0 0 0 + 4.0667 0.4982 2.3986 O 0 0 0 0 0 0 + -0.6700 1.4124 2.1293 C 0 0 0 0 0 0 + 0.6864 -3.0648 2.1832 H 0 0 0 0 0 0 + 2.2257 -1.4154 2.7048 H 0 0 0 0 0 0 + 1.6369 0.1428 3.3140 H 0 0 0 0 0 0 + 1.9648 0.8798 -0.9874 H 0 0 0 0 0 0 + 2.7745 1.9685 -3.0407 H 0 0 0 0 0 0 + 5.0614 2.9281 -3.1355 H 0 0 0 0 0 0 + 6.5486 2.7936 -1.1523 H 0 0 0 0 0 0 + 5.7615 1.7062 0.9207 H 0 0 0 0 0 0 + -3.3831 1.8739 2.4925 H 0 0 0 0 0 0 + -3.0562 1.9447 0.8557 H 0 0 0 0 0 0 + -5.7805 -3.5342 0.9682 H 0 0 0 0 0 0 + -6.6039 -1.9901 0.8779 H 0 0 0 0 0 0 + -1.2729 1.8340 2.9386 H 0 0 0 0 0 0 + -0.9068 1.8982 1.1783 H 0 0 0 0 0 0 + 0.3638 1.6798 2.3581 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 24 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 23 1 0 0 0 + 11 20 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +10-2c + +> <Family> +J.1 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.056000 + +> <RL_uM> +0.230000 + +> <set> +1 + +$$$$ +28-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -4.3318 -0.0330 -0.9470 N 0 0 0 0 0 0 + -5.0836 -0.9786 -0.3886 C 0 0 0 0 0 0 + -4.6454 -1.8656 0.5000 N 0 0 0 0 0 0 + -3.3708 -1.8133 0.8554 C 0 0 0 0 0 0 + -2.4911 -0.8625 0.3436 C 0 0 0 0 0 0 + -3.0491 0.0364 -0.5675 C 0 0 0 0 0 0 + -2.9651 -2.7273 1.7406 N 0 0 0 0 0 0 + -1.6680 -2.7281 2.1438 C 0 0 0 0 0 0 + -0.7091 -1.8370 1.6939 C 0 0 0 0 0 0 + -1.1413 -0.8813 0.7756 C 0 0 0 0 0 0 + 0.7038 -1.8847 2.2237 C 0 0 0 0 0 0 + 1.6916 -2.0278 1.1387 N 0 0 0 0 0 0 + 2.4309 -0.9619 0.6367 C 0 0 0 0 0 0 + 2.9212 -0.9641 -0.6818 C 0 0 0 0 0 0 + 3.6607 0.1058 -1.1935 C 0 0 0 0 0 0 + 3.9847 1.1913 -0.3822 C 0 0 0 0 0 0 + 3.5052 1.2446 0.9293 C 0 0 0 0 0 0 + 2.7459 0.1687 1.4214 C 0 0 0 0 0 0 + -2.3005 1.0161 -1.1949 N 0 0 0 0 0 0 + -6.3937 -1.0446 -0.7506 N 0 0 0 0 0 0 + 4.1154 0.0230 -2.4849 O 0 0 0 0 0 0 + 3.2096 0.6978 -3.3659 C 0 0 0 0 0 0 + 3.8419 2.3660 1.6447 O 0 0 0 0 0 0 + 3.3146 2.4870 2.9633 C 0 0 0 0 0 0 + 4.7189 2.2346 -0.8922 O 0 0 0 0 0 0 + 6.1167 1.9856 -0.7030 C 0 0 0 0 0 0 + 1.7108 -3.3286 0.4584 C 0 0 0 0 0 0 + -1.4210 -3.4996 2.8720 H 0 0 0 0 0 0 + -0.4346 -0.1497 0.3902 H 0 0 0 0 0 0 + 0.8189 -2.7384 2.9044 H 0 0 0 0 0 0 + 0.8581 -1.0027 2.8511 H 0 0 0 0 0 0 + 2.7176 -1.7962 -1.3517 H 0 0 0 0 0 0 + 2.4240 0.1934 2.4564 H 0 0 0 0 0 0 + -1.5865 1.4996 -0.6608 H 0 0 0 0 0 0 + -2.8160 1.6066 -1.8410 H 0 0 0 0 0 0 + -6.9942 -1.7426 -0.3359 H 0 0 0 0 0 0 + -6.7668 -0.3775 -1.4100 H 0 0 0 0 0 0 + 3.5845 0.5735 -4.3859 H 0 0 0 0 0 0 + 3.1691 1.7699 -3.1476 H 0 0 0 0 0 0 + 2.2071 0.2587 -3.3159 H 0 0 0 0 0 0 + 3.6400 3.4514 3.3642 H 0 0 0 0 0 0 + 3.7117 1.7038 3.6163 H 0 0 0 0 0 0 + 2.2202 2.4816 2.9528 H 0 0 0 0 0 0 + 6.6669 2.8299 -1.1290 H 0 0 0 0 0 0 + 6.4336 1.0769 -1.2266 H 0 0 0 0 0 0 + 6.3667 1.9200 0.3614 H 0 0 0 0 0 0 + 2.7362 -3.6392 0.2289 H 0 0 0 0 0 0 + 1.1244 -3.2917 -0.4656 H 0 0 0 0 0 0 + 1.2812 -4.1126 1.0927 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +28-3 + +> <Family> +J.1 + +> <PC_uM> +0.240000 + +> <TG_uM> +0.009000 + +> <RL_uM> +0.280000 + +> <set> +1 + +$$$$ +28-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 52 54 0 0 0 0 0 0 0 0999 V2000 + -4.8645 -1.9647 2.5336 N 0 0 0 0 0 0 + -5.1345 -3.2091 2.1451 C 0 0 0 0 0 0 + -4.2579 -4.0310 1.5758 N 0 0 0 0 0 0 + -3.0300 -3.5821 1.3645 C 0 0 0 0 0 0 + -2.6352 -2.2967 1.7265 C 0 0 0 0 0 0 + -3.6167 -1.5201 2.3441 C 0 0 0 0 0 0 + -2.1792 -4.4290 0.7780 N 0 0 0 0 0 0 + -0.9095 -4.0211 0.5202 C 0 0 0 0 0 0 + -0.4216 -2.7619 0.8204 C 0 0 0 0 0 0 + -1.3089 -1.8881 1.4465 C 0 0 0 0 0 0 + 1.0068 -2.3819 0.5210 C 0 0 0 0 0 0 + 1.0970 -1.1475 -0.2804 N 0 0 0 0 0 0 + 2.1151 -0.2258 -0.0308 C 0 0 0 0 0 0 + 1.9224 1.1382 -0.2998 C 0 0 0 0 0 0 + 2.9284 2.0742 -0.0519 C 0 0 0 0 0 0 + 4.1738 1.6610 0.4217 C 0 0 0 0 0 0 + 4.3943 0.3127 0.7269 C 0 0 0 0 0 0 + 3.3660 -0.6133 0.4935 C 0 0 0 0 0 0 + -3.3877 -0.2139 2.7379 N 0 0 0 0 0 0 + -6.3985 -3.6719 2.3435 N 0 0 0 0 0 0 + 2.6827 3.3908 -0.3472 O 0 0 0 0 0 0 + 2.2157 4.0738 0.8218 C 0 0 0 0 0 0 + 5.6355 0.0057 1.2247 O 0 0 0 0 0 0 + 5.8700 -1.3462 1.6122 C 0 0 0 0 0 0 + 5.1633 2.5865 0.6533 O 0 0 0 0 0 0 + 5.9164 2.8010 -0.5456 C 0 0 0 0 0 0 + 0.4660 -1.1389 -1.6154 C 0 0 0 0 0 0 + 1.3954 -1.7170 -2.6744 C 0 0 0 0 0 0 + -0.2780 -4.7703 0.0445 H 0 0 0 0 0 0 + -0.9756 -0.8855 1.7085 H 0 0 0 0 0 0 + 1.5276 -3.1937 -0.0010 H 0 0 0 0 0 0 + 1.4945 -2.2610 1.4969 H 0 0 0 0 0 0 + 0.9671 1.4954 -0.6781 H 0 0 0 0 0 0 + 3.5423 -1.6674 0.6864 H 0 0 0 0 0 0 + -2.4887 0.0183 3.1471 H 0 0 0 0 0 0 + -4.1811 0.2511 3.1697 H 0 0 0 0 0 0 + -6.6426 -4.6079 2.0541 H 0 0 0 0 0 0 + -7.0918 -3.0690 2.7617 H 0 0 0 0 0 0 + 1.9995 5.1080 0.5381 H 0 0 0 0 0 0 + 2.9814 4.0891 1.6049 H 0 0 0 0 0 0 + 1.2908 3.6243 1.2004 H 0 0 0 0 0 0 + 6.8856 -1.4044 2.0156 H 0 0 0 0 0 0 + 5.8159 -2.0172 0.7488 H 0 0 0 0 0 0 + 5.1782 -1.6558 2.4025 H 0 0 0 0 0 0 + 6.7287 3.4944 -0.3083 H 0 0 0 0 0 0 + 5.2972 3.2581 -1.3247 H 0 0 0 0 0 0 + 6.3607 1.8682 -0.9103 H 0 0 0 0 0 0 + 0.1569 -0.1294 -1.9063 H 0 0 0 0 0 0 + -0.4566 -1.7295 -1.6059 H 0 0 0 0 0 0 + 0.8943 -1.7310 -3.6476 H 0 0 0 0 0 0 + 1.6873 -2.7431 -2.4284 H 0 0 0 0 0 0 + 2.3093 -1.1223 -2.7746 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 28 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 +M END +> <Name> +28-4 + +> <Family> +J.1 + +> <PC_uM> +0.190000 + +> <TG_uM> +0.049000 + +> <RL_uM> +0.120000 + +> <set> +0 + +$$$$ +28-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.6440 -0.4090 -0.3152 N 0 0 0 0 0 0 + -5.3999 0.4320 -1.3172 C 0 0 0 0 0 0 + -4.2072 0.9471 -1.6003 N 0 0 0 0 0 0 + -3.1788 0.5859 -0.8468 C 0 0 0 0 0 0 + -3.3133 -0.2971 0.2211 C 0 0 0 0 0 0 + -4.6103 -0.7526 0.4623 C 0 0 0 0 0 0 + -1.9906 1.1084 -1.1648 N 0 0 0 0 0 0 + -0.8952 0.7590 -0.4412 C 0 0 0 0 0 0 + -0.9143 -0.1287 0.6201 C 0 0 0 0 0 0 + -2.1585 -0.6583 0.9571 C 0 0 0 0 0 0 + 0.3341 -0.4837 1.3917 C 0 0 0 0 0 0 + 1.3726 -1.0772 0.5377 N 0 0 0 0 0 0 + 2.4906 -0.2983 0.0701 C 0 0 0 0 0 0 + 3.1708 -0.6490 -1.1081 C 0 0 0 0 0 0 + 4.2393 0.1139 -1.5922 C 0 0 0 0 0 0 + 4.6948 1.2133 -0.8628 C 0 0 0 0 0 0 + 4.0273 1.6050 0.3056 C 0 0 0 0 0 0 + 2.9331 0.8495 0.7567 C 0 0 0 0 0 0 + -4.9040 -1.6429 1.4804 N 0 0 0 0 0 0 + -6.4467 0.7906 -2.1090 N 0 0 0 0 0 0 + 4.8191 -0.3256 -2.7546 O 0 0 0 0 0 0 + 4.7976 0.6650 -3.7875 C 0 0 0 0 0 0 + 4.5299 2.7163 0.9364 O 0 0 0 0 0 0 + 3.8739 3.1530 2.1256 C 0 0 0 0 0 0 + 5.7741 1.9448 -1.2963 O 0 0 0 0 0 0 + 6.9845 1.3681 -0.7919 C 0 0 0 0 0 0 + 1.1983 -2.4250 0.2102 C 0 0 0 0 0 0 + 1.9673 -3.1725 -0.3896 O 0 0 0 0 0 0 + 0.0304 1.2326 -0.7633 H 0 0 0 0 0 0 + -2.2414 -1.3600 1.7851 H 0 0 0 0 0 0 + 0.0844 -1.2242 2.1641 H 0 0 0 0 0 0 + 0.6695 0.4006 1.9348 H 0 0 0 0 0 0 + 2.8544 -1.4974 -1.7095 H 0 0 0 0 0 0 + 2.4604 1.1352 1.6870 H 0 0 0 0 0 0 + -4.4352 -1.5278 2.3732 H 0 0 0 0 0 0 + -5.8841 -1.9024 1.5538 H 0 0 0 0 0 0 + -6.2962 1.4121 -2.8895 H 0 0 0 0 0 0 + -7.3587 0.3916 -1.9415 H 0 0 0 0 0 0 + 4.8147 0.1409 -4.7486 H 0 0 0 0 0 0 + 5.6933 1.2912 -3.7350 H 0 0 0 0 0 0 + 3.8916 1.2818 -3.7557 H 0 0 0 0 0 0 + 4.3881 4.0526 2.4764 H 0 0 0 0 0 0 + 3.9493 2.3972 2.9142 H 0 0 0 0 0 0 + 2.8315 3.4196 1.9235 H 0 0 0 0 0 0 + 7.8140 2.0103 -1.1012 H 0 0 0 0 0 0 + 7.1513 0.3714 -1.2135 H 0 0 0 0 0 0 + 6.9808 1.3233 0.3027 H 0 0 0 0 0 0 + 0.2367 -2.8191 0.5835 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 28 2 0 0 0 + 27 48 1 0 0 0 +M END +> <Name> +28-5 + +> <Family> +J.1 + +> <PC_uM> +18.500000 + +> <TG_uM> +1.100000 + +> <RL_uM> +7.400000 + +> <set> +0 + +$$$$ +28-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -6.0235 -1.5520 0.7578 N 0 0 0 0 0 0 + -5.9593 -2.8751 0.8872 C 0 0 0 0 0 0 + -4.8358 -3.5852 0.8474 N 0 0 0 0 0 0 + -3.6952 -2.9348 0.6759 C 0 0 0 0 0 0 + -3.6403 -1.5513 0.5285 C 0 0 0 0 0 0 + -4.8726 -0.8979 0.5598 C 0 0 0 0 0 0 + -2.5854 -3.6767 0.6518 N 0 0 0 0 0 0 + -1.3827 -3.0598 0.4909 C 0 0 0 0 0 0 + -1.2115 -1.6903 0.3583 C 0 0 0 0 0 0 + -2.3766 -0.9298 0.3659 C 0 0 0 0 0 0 + 0.0874 -1.0354 0.1579 C 0 0 0 0 0 0 + 1.2486 -1.4881 0.6602 C 0 0 0 0 0 0 + 2.5494 -0.8288 0.4562 C 0 0 0 0 0 0 + 3.6940 -1.6299 0.3629 C 0 0 0 0 0 0 + 4.9459 -1.0432 0.1876 C 0 0 0 0 0 0 + 5.0773 0.3486 0.1641 C 0 0 0 0 0 0 + 3.9426 1.1687 0.2486 C 0 0 0 0 0 0 + 2.6855 0.5708 0.4061 C 0 0 0 0 0 0 + -4.9836 0.4773 0.4603 N 0 0 0 0 0 0 + -7.1271 -3.5486 1.0735 N 0 0 0 0 0 0 + 6.0493 -1.8544 0.1167 O 0 0 0 0 0 0 + 6.3241 -2.1837 -1.2497 C 0 0 0 0 0 0 + 4.1696 2.5195 0.1789 O 0 0 0 0 0 0 + 3.0311 3.3761 0.2373 C 0 0 0 0 0 0 + 6.3207 0.9107 -0.0071 O 0 0 0 0 0 0 + 6.9333 1.1284 1.2687 C 0 0 0 0 0 0 + -0.5338 -3.7404 0.4642 H 0 0 0 0 0 0 + -2.3165 0.1514 0.2584 H 0 0 0 0 0 0 + 0.0578 -0.1240 -0.4374 H 0 0 0 0 0 0 + 1.2842 -2.4002 1.2544 H 0 0 0 0 0 0 + 3.6159 -2.7143 0.4153 H 0 0 0 0 0 0 + 1.7933 1.1826 0.5071 H 0 0 0 0 0 0 + -4.3784 0.9679 -0.1902 H 0 0 0 0 0 0 + -5.9325 0.8374 0.5041 H 0 0 0 0 0 0 + -7.1179 -4.5528 1.1750 H 0 0 0 0 0 0 + -7.9978 -3.0393 1.1072 H 0 0 0 0 0 0 + 7.2096 -2.8260 -1.2658 H 0 0 0 0 0 0 + 6.5441 -1.2864 -1.8379 H 0 0 0 0 0 0 + 5.4925 -2.7395 -1.6962 H 0 0 0 0 0 0 + 3.3863 4.4073 0.1481 H 0 0 0 0 0 0 + 2.5184 3.2823 1.2001 H 0 0 0 0 0 0 + 2.3500 3.1842 -0.5982 H 0 0 0 0 0 0 + 7.9147 1.5791 1.0939 H 0 0 0 0 0 0 + 7.0837 0.1843 1.8029 H 0 0 0 0 0 0 + 6.3447 1.8220 1.8789 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 2 0 0 0 + 11 29 1 0 0 0 + 12 13 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 +M END +> <Name> +28-6 + +> <Family> +J.1 + +> <PC_uM> +>5.0 + +> <TG_uM> +1.400000 + +> <RL_uM> +12.900000 + +> <set> +0 + +$$$$ +28-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -6.1414 -1.5763 0.6866 N 0 0 0 0 0 0 + -6.0730 -2.8967 0.8405 C 0 0 0 0 0 0 + -4.9449 -3.6008 0.8404 N 0 0 0 0 0 0 + -3.8038 -2.9465 0.6875 C 0 0 0 0 0 0 + -3.7532 -1.5653 0.5191 C 0 0 0 0 0 0 + -4.9894 -0.9187 0.5072 C 0 0 0 0 0 0 + -2.6896 -3.6819 0.7035 N 0 0 0 0 0 0 + -1.4865 -3.0603 0.5646 C 0 0 0 0 0 0 + -1.3204 -1.6920 0.4162 C 0 0 0 0 0 0 + -2.4894 -0.9384 0.3803 C 0 0 0 0 0 0 + -0.0201 -1.0335 0.2409 C 0 0 0 0 0 0 + 1.1199 -1.4513 0.8166 C 0 0 0 0 0 0 + 2.4266 -0.7949 0.6433 C 0 0 0 0 0 0 + 3.5806 -1.5836 0.6893 C 0 0 0 0 0 0 + 4.8488 -1.0088 0.5588 C 0 0 0 0 0 0 + 4.9833 0.3710 0.3895 C 0 0 0 0 0 0 + 3.8298 1.1799 0.3556 C 0 0 0 0 0 0 + 2.5638 0.5927 0.4905 C 0 0 0 0 0 0 + -5.1056 0.4539 0.3810 N 0 0 0 0 0 0 + -7.2414 -3.5732 1.0110 N 0 0 0 0 0 0 + 4.0486 2.5277 0.1958 O 0 0 0 0 0 0 + 2.9033 3.3724 0.1069 C 0 0 0 0 0 0 + 6.1832 1.0249 0.2524 O 0 0 0 0 0 0 + 7.3679 0.2321 0.2946 C 0 0 0 0 0 0 + -0.6325 -3.7352 0.5699 H 0 0 0 0 0 0 + -2.4322 0.1414 0.2580 H 0 0 0 0 0 0 + -0.0318 -0.1521 -0.3981 H 0 0 0 0 0 0 + 1.1306 -2.3335 1.4552 H 0 0 0 0 0 0 + 3.5079 -2.6630 0.8215 H 0 0 0 0 0 0 + 5.7078 -1.6733 0.5960 H 0 0 0 0 0 0 + 1.6679 1.2067 0.4920 H 0 0 0 0 0 0 + -4.4862 0.9367 -0.2619 H 0 0 0 0 0 0 + -6.0575 0.8091 0.3935 H 0 0 0 0 0 0 + -7.2297 -4.5750 1.1340 H 0 0 0 0 0 0 + -8.1150 -3.0673 1.0182 H 0 0 0 0 0 0 + 3.2569 4.3965 -0.0466 H 0 0 0 0 0 0 + 2.3292 3.3549 1.0389 H 0 0 0 0 0 0 + 2.2799 3.1028 -0.7519 H 0 0 0 0 0 0 + 8.2225 0.9053 0.1756 H 0 0 0 0 0 0 + 7.3911 -0.4853 -0.5322 H 0 0 0 0 0 0 + 7.4716 -0.2697 1.2622 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 2 0 0 0 + 11 27 1 0 0 0 + 12 13 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +28-7 + +> <Family> +J.1 + +> <PC_uM> +2.600000 + +> <TG_uM> +1.400000 + +> <RL_uM> +2.100000 + +> <set> +1 + +$$$$ +28-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -6.1524 -0.6380 0.3035 N 0 0 0 0 0 0 + -6.0956 -1.9630 0.1909 C 0 0 0 0 0 0 + -4.9710 -2.6667 0.0969 N 0 0 0 0 0 0 + -3.8221 -2.0085 0.1276 C 0 0 0 0 0 0 + -3.7596 -0.6223 0.2399 C 0 0 0 0 0 0 + -4.9917 0.0283 0.3073 C 0 0 0 0 0 0 + -2.7114 -2.7452 0.0536 N 0 0 0 0 0 0 + -1.5014 -2.1218 0.0916 C 0 0 0 0 0 0 + -1.3236 -0.7506 0.1931 C 0 0 0 0 0 0 + -2.4893 0.0048 0.2816 C 0 0 0 0 0 0 + -0.0171 -0.0823 0.2658 C 0 0 0 0 0 0 + 1.1269 -0.5768 -0.2362 C 0 0 0 0 0 0 + 2.4221 0.1144 -0.1485 C 0 0 0 0 0 0 + 3.5836 -0.6445 0.0386 C 0 0 0 0 0 0 + 4.8423 -0.0317 0.1036 C 0 0 0 0 0 0 + 4.9568 1.3507 -0.0318 C 0 0 0 0 0 0 + 3.8037 2.1103 -0.2382 C 0 0 0 0 0 0 + 2.5463 1.4996 -0.3006 C 0 0 0 0 0 0 + -5.0970 1.3998 0.4545 N 0 0 0 0 0 0 + -7.2734 -2.6451 0.1724 N 0 0 0 0 0 0 + 6.1192 2.0695 0.0119 O 0 0 0 0 0 0 + 7.3203 1.3325 0.2353 C 0 0 0 0 0 0 + -0.6523 -2.8009 0.0466 H 0 0 0 0 0 0 + -2.4259 1.0868 0.3830 H 0 0 0 0 0 0 + -0.0210 0.8845 0.7681 H 0 0 0 0 0 0 + 1.1560 -1.5431 -0.7364 H 0 0 0 0 0 0 + 3.5233 -1.7273 0.1445 H 0 0 0 0 0 0 + 5.7084 -0.6695 0.2594 H 0 0 0 0 0 0 + 3.8764 3.1904 -0.3564 H 0 0 0 0 0 0 + 1.6722 2.1232 -0.4797 H 0 0 0 0 0 0 + -4.4501 1.9937 -0.0542 H 0 0 0 0 0 0 + -6.0470 1.7569 0.5004 H 0 0 0 0 0 0 + -7.2717 -3.6513 0.0921 H 0 0 0 0 0 0 + -8.1439 -2.1394 0.2459 H 0 0 0 0 0 0 + 8.1508 2.0449 0.2436 H 0 0 0 0 0 0 + 7.5003 0.6194 -0.5758 H 0 0 0 0 0 0 + 7.2990 0.8315 1.2088 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 2 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +28-8 + +> <Family> +J.1 + +> <PC_uM> +5.300000 + +> <TG_uM> +1.500000 + +> <RL_uM> +11.800000 + +> <set> +2 + +$$$$ +28-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.7557 -1.1022 0.9663 N 0 0 0 0 0 0 + -5.7587 -2.3800 0.5937 C 0 0 0 0 0 0 + -4.7190 -3.0155 0.0618 N 0 0 0 0 0 0 + -3.5894 -2.3410 -0.0917 C 0 0 0 0 0 0 + -3.4700 -1.0005 0.2655 C 0 0 0 0 0 0 + -4.6241 -0.4124 0.7834 C 0 0 0 0 0 0 + -2.5550 -3.0144 -0.6034 N 0 0 0 0 0 0 + -1.3665 -2.3789 -0.7658 C 0 0 0 0 0 0 + -1.1405 -1.0547 -0.4310 C 0 0 0 0 0 0 + -2.2226 -0.3564 0.0920 C 0 0 0 0 0 0 + 0.2045 -0.4080 -0.6113 C 0 0 0 0 0 0 + 1.2264 -0.8815 0.4286 C 0 0 0 0 0 0 + 2.5514 -0.1696 0.2743 C 0 0 0 0 0 0 + 3.4231 -0.5352 -0.7594 C 0 0 0 0 0 0 + 4.6275 0.1426 -0.9262 C 0 0 0 0 0 0 + 4.9996 1.1516 -0.0324 C 0 0 0 0 0 0 + 4.1329 1.5434 0.9992 C 0 0 0 0 0 0 + 2.9102 0.8768 1.1456 C 0 0 0 0 0 0 + -4.6578 0.9022 1.2123 N 0 0 0 0 0 0 + -6.9089 -3.0835 0.7765 N 0 0 0 0 0 0 + 5.4634 -0.2451 -1.9421 O 0 0 0 0 0 0 + 5.2012 0.5417 -3.1099 C 0 0 0 0 0 0 + 4.5731 2.5750 1.7885 O 0 0 0 0 0 0 + 3.7500 2.9549 2.8898 C 0 0 0 0 0 0 + 6.1949 1.8089 -0.2093 O 0 0 0 0 0 0 + 7.2371 1.1038 0.4735 C 0 0 0 0 0 0 + -0.5711 -2.9937 -1.1835 H 0 0 0 0 0 0 + -2.1024 0.6870 0.3783 H 0 0 0 0 0 0 + 0.0970 0.6834 -0.5541 H 0 0 0 0 0 0 + 0.5629 -0.6169 -1.6276 H 0 0 0 0 0 0 + 1.3943 -1.9627 0.3415 H 0 0 0 0 0 0 + 0.8381 -0.7241 1.4432 H 0 0 0 0 0 0 + 3.1608 -1.3408 -1.4427 H 0 0 0 0 0 0 + 2.2114 1.1527 1.9326 H 0 0 0 0 0 0 + -4.1567 1.6020 0.6743 H 0 0 0 0 0 0 + -5.5546 1.2111 1.5761 H 0 0 0 0 0 0 + -6.9543 -4.0566 0.5161 H 0 0 0 0 0 0 + -7.7072 -2.6279 1.1935 H 0 0 0 0 0 0 + 5.8923 0.2179 -3.8924 H 0 0 0 0 0 0 + 5.3770 1.6067 -2.9203 H 0 0 0 0 0 0 + 4.1793 0.3814 -3.4702 H 0 0 0 0 0 0 + 4.2457 3.7856 3.4021 H 0 0 0 0 0 0 + 3.6481 2.1323 3.6056 H 0 0 0 0 0 0 + 2.7723 3.3117 2.5489 H 0 0 0 0 0 0 + 8.1724 1.6452 0.3032 H 0 0 0 0 0 0 + 7.3570 0.0893 0.0800 H 0 0 0 0 0 0 + 7.0507 1.0743 1.5524 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +28-9 + +> <Family> +J.1 + +> <PC_uM> +5.000000 + +> <TG_uM> +0.200000 + +> <RL_uM> +1.140000 + +> <set> +2 + +$$$$ +28-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -5.8276 -1.0668 0.1469 N 0 0 0 0 0 0 + -5.8585 -2.3419 -0.2330 C 0 0 0 0 0 0 + -4.8193 -3.0103 -0.7251 N 0 0 0 0 0 0 + -3.6654 -2.3701 -0.8384 C 0 0 0 0 0 0 + -3.5150 -1.0353 -0.4713 C 0 0 0 0 0 0 + -4.6681 -0.4131 0.0092 C 0 0 0 0 0 0 + -2.6386 -3.0755 -1.3221 N 0 0 0 0 0 0 + -1.4279 -2.4771 -1.4529 C 0 0 0 0 0 0 + -1.1717 -1.1601 -1.1139 C 0 0 0 0 0 0 + -2.2423 -0.4303 -0.6069 C 0 0 0 0 0 0 + 0.1975 -0.5561 -1.2680 C 0 0 0 0 0 0 + 1.1359 -0.9588 -0.1260 C 0 0 0 0 0 0 + 2.4929 -0.3073 -0.2573 C 0 0 0 0 0 0 + 3.4473 -0.8345 -1.1324 C 0 0 0 0 0 0 + 4.6959 -0.2242 -1.2741 C 0 0 0 0 0 0 + 5.0090 0.9228 -0.5388 C 0 0 0 0 0 0 + 4.0569 1.4585 0.3516 C 0 0 0 0 0 0 + 2.8047 0.8451 0.4796 C 0 0 0 0 0 0 + -4.6762 0.9014 0.4395 N 0 0 0 0 0 0 + -7.0387 -3.0081 -0.1078 N 0 0 0 0 0 0 + 4.4482 2.5790 1.0442 O 0 0 0 0 0 0 + 3.5338 3.1082 2.0013 C 0 0 0 0 0 0 + 6.2071 1.5906 -0.6120 O 0 0 0 0 0 0 + 7.1796 1.0868 -1.5248 C 0 0 0 0 0 0 + -0.6418 -3.1166 -1.8522 H 0 0 0 0 0 0 + -2.0968 0.6070 -0.3123 H 0 0 0 0 0 0 + 0.1127 0.5373 -1.3173 H 0 0 0 0 0 0 + 0.6149 -0.8626 -2.2365 H 0 0 0 0 0 0 + 1.2659 -2.0483 -0.1002 H 0 0 0 0 0 0 + 0.6910 -0.6929 0.8422 H 0 0 0 0 0 0 + 3.2257 -1.7288 -1.7148 H 0 0 0 0 0 0 + 5.3997 -0.6753 -1.9683 H 0 0 0 0 0 0 + 2.0479 1.2450 1.1500 H 0 0 0 0 0 0 + -4.1339 1.5843 -0.0798 H 0 0 0 0 0 0 + -5.5754 1.2414 0.7690 H 0 0 0 0 0 0 + -7.1020 -3.9779 -0.3797 H 0 0 0 0 0 0 + -7.8449 -2.5290 0.2658 H 0 0 0 0 0 0 + 4.0215 3.9549 2.4940 H 0 0 0 0 0 0 + 3.2945 2.3684 2.7722 H 0 0 0 0 0 0 + 2.6293 3.4818 1.5108 H 0 0 0 0 0 0 + 8.0503 1.7480 -1.4806 H 0 0 0 0 0 0 + 6.8019 1.1028 -2.5522 H 0 0 0 0 0 0 + 7.5068 0.0830 -1.2349 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +28-10 + +> <Family> +J.1 + +> <PC_uM> +1.400000 + +> <TG_uM> +0.200000 + +> <RL_uM> +0.610000 + +> <set> +0 + +$$$$ +28-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -5.7987 -0.2449 0.7874 N 0 0 0 0 0 0 + -5.8431 -1.4833 0.3011 C 0 0 0 0 0 0 + -4.8200 -2.1076 -0.2753 N 0 0 0 0 0 0 + -3.6675 -1.4612 -0.3650 C 0 0 0 0 0 0 + -3.5039 -0.1627 0.1111 C 0 0 0 0 0 0 + -4.6414 0.4177 0.6735 C 0 0 0 0 0 0 + -2.6566 -2.1231 -0.9353 N 0 0 0 0 0 0 + -1.4472 -1.5173 -1.0443 C 0 0 0 0 0 0 + -1.1791 -0.2349 -0.5990 C 0 0 0 0 0 0 + -2.2337 0.4504 -0.0043 C 0 0 0 0 0 0 + 0.1899 0.3747 -0.7264 C 0 0 0 0 0 0 + 1.1191 -0.0639 0.4092 C 0 0 0 0 0 0 + 2.4810 0.5780 0.2984 C 0 0 0 0 0 0 + 3.4596 0.0300 -0.5398 C 0 0 0 0 0 0 + 4.7171 0.6326 -0.6592 C 0 0 0 0 0 0 + 5.0099 1.7928 0.0568 C 0 0 0 0 0 0 + 4.0343 2.3429 0.8916 C 0 0 0 0 0 0 + 2.7776 1.7443 1.0113 C 0 0 0 0 0 0 + -4.6322 1.6913 1.2136 N 0 0 0 0 0 0 + -7.0205 -2.1586 0.4018 N 0 0 0 0 0 0 + 6.1941 2.4769 0.0289 O 0 0 0 0 0 0 + 7.2084 1.9681 -0.8360 C 0 0 0 0 0 0 + -0.6729 -2.1205 -1.5160 H 0 0 0 0 0 0 + -2.0760 1.4578 0.3761 H 0 0 0 0 0 0 + 0.1022 1.4694 -0.7434 H 0 0 0 0 0 0 + 0.6155 0.0989 -1.7003 H 0 0 0 0 0 0 + 1.2368 -1.1556 0.4113 H 0 0 0 0 0 0 + 0.6752 0.1853 1.3823 H 0 0 0 0 0 0 + 3.2502 -0.8741 -1.1108 H 0 0 0 0 0 0 + 5.4414 0.1667 -1.3219 H 0 0 0 0 0 0 + 4.2485 3.2494 1.4557 H 0 0 0 0 0 0 + 2.0335 2.1976 1.6649 H 0 0 0 0 0 0 + -4.1023 2.4149 0.7384 H 0 0 0 0 0 0 + -5.5195 2.0037 1.5975 H 0 0 0 0 0 0 + -7.0919 -3.1009 0.0471 H 0 0 0 0 0 0 + -7.8165 -1.7122 0.8331 H 0 0 0 0 0 0 + 8.0776 2.6274 -0.7525 H 0 0 0 0 0 0 + 6.8777 1.9815 -1.8798 H 0 0 0 0 0 0 + 7.5194 0.9642 -0.5290 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 23 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 24 1 0 0 0 + 11 12 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +28-11 + +> <Family> +J.1 + +> <PC_uM> +0.290000 + +> <TG_uM> +0.250000 + +> <RL_uM> +0.260000 + +> <set> +1 + +$$$$ +29-2-piritrexim + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.3845 -0.4969 3.4102 N 0 0 0 0 0 0 + -4.4306 -1.7845 3.1041 C 0 0 0 0 0 0 + -3.3855 -2.4884 2.6985 N 0 0 0 0 0 0 + -2.2179 -1.8763 2.5938 C 0 0 0 0 0 0 + -2.0153 -0.5227 2.8877 C 0 0 0 0 0 0 + -3.2006 0.1268 3.3019 C 0 0 0 0 0 0 + -1.2356 -2.6691 2.1796 N 0 0 0 0 0 0 + 0.0057 -2.1612 2.0278 C 0 0 0 0 0 0 + 0.3522 -0.8431 2.2789 C 0 0 0 0 0 0 + -0.6743 0.0083 2.7315 C 0 0 0 0 0 0 + 1.7924 -0.4241 2.0501 C 0 0 0 0 0 0 + -3.2581 1.4705 3.6433 N 0 0 0 0 0 0 + -5.6263 -2.4247 3.2153 N 0 0 0 0 0 0 + -0.3749 1.4546 3.0427 C 0 0 0 0 0 0 + 2.0473 0.4616 0.8400 C 0 0 0 0 0 0 + 1.3503 0.2433 -0.3660 C 0 0 0 0 0 0 + 1.5854 1.0258 -1.4990 C 0 0 0 0 0 0 + 2.5486 2.0267 -1.4403 C 0 0 0 0 0 0 + 3.2734 2.2407 -0.2617 C 0 0 0 0 0 0 + 3.0377 1.4628 0.8764 C 0 0 0 0 0 0 + 3.7158 1.6026 2.0594 O 0 0 0 0 0 0 + 4.7775 2.5546 2.1017 C 0 0 0 0 0 0 + 0.8178 0.7096 -2.5856 O 0 0 0 0 0 0 + 0.9748 1.5311 -3.7416 C 0 0 0 0 0 0 + 0.7464 -2.8787 1.6767 H 0 0 0 0 0 0 + 2.4268 -1.3134 1.9328 H 0 0 0 0 0 0 + 2.1398 0.0511 2.9753 H 0 0 0 0 0 0 + -2.7394 1.7209 4.4815 H 0 0 0 0 0 0 + -3.0416 2.1139 2.8860 H 0 0 0 0 0 0 + -5.6931 -3.4085 2.9988 H 0 0 0 0 0 0 + -6.4383 -1.9167 3.5338 H 0 0 0 0 0 0 + 0.6813 1.7119 2.9479 H 0 0 0 0 0 0 + -0.6377 1.6818 4.0799 H 0 0 0 0 0 0 + -0.9176 2.1101 2.3552 H 0 0 0 0 0 0 + 0.6057 -0.5488 -0.4335 H 0 0 0 0 0 0 + 2.7751 2.6597 -2.2940 H 0 0 0 0 0 0 + 4.0213 3.0295 -0.2723 H 0 0 0 0 0 0 + 5.2229 2.5111 3.1003 H 0 0 0 0 0 0 + 4.4007 3.5711 1.9486 H 0 0 0 0 0 0 + 5.5589 2.3036 1.3769 H 0 0 0 0 0 0 + 0.2679 1.1780 -4.4979 H 0 0 0 0 0 0 + 1.9839 1.4355 -4.1549 H 0 0 0 0 0 0 + 0.7318 2.5752 -3.5188 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 25 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 19 20 2 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +29-2-piritrexim + +> <Family> +J.1 + +> <PC_uM> +0.031000 + +> <TG_uM> +0.017000 + +> <RL_uM> +0.001500 + +> <set> +2 + +$$$$ +26-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 53 0 0 0 0 0 0 0 0999 V2000 + -5.5670 -0.6330 0.7104 N 0 0 0 0 0 0 + -5.4536 -1.8945 0.3244 C 0 0 0 0 0 0 + -4.2994 -2.4927 0.0760 N 0 0 0 0 0 0 + -3.1866 -1.7924 0.2153 C 0 0 0 0 0 0 + -3.1497 -0.4512 0.6062 C 0 0 0 0 0 0 + -4.4374 0.0778 0.8545 C 0 0 0 0 0 0 + -2.0846 -2.4818 -0.0543 N 0 0 0 0 0 0 + -0.8774 -1.8849 0.0640 C 0 0 0 0 0 0 + -0.6800 -0.5708 0.4528 C 0 0 0 0 0 0 + -1.8481 0.1846 0.7035 C 0 0 0 0 0 0 + 0.7102 0.0312 0.5647 C 0 0 0 0 0 0 + -4.6626 1.3827 1.2677 N 0 0 0 0 0 0 + -6.5943 -2.6208 0.1751 N 0 0 0 0 0 0 + -1.7383 1.6460 1.0741 C 0 0 0 0 0 0 + 1.9315 -0.9071 0.4738 C 0 0 0 0 0 0 + 2.1171 -1.7968 1.7268 C 0 0 0 0 0 0 + 3.0079 -1.0195 2.7058 C 0 0 0 0 0 0 + 3.8273 -0.1994 1.7607 C 0 0 0 0 0 0 + 3.2267 -0.1300 0.5005 C 0 0 0 0 0 0 + 5.0043 0.4778 2.0290 C 0 0 0 0 0 0 + 5.5943 1.2348 1.0087 C 0 0 0 0 0 0 + 5.0079 1.3113 -0.2668 C 0 0 0 0 0 0 + 3.8204 0.6007 -0.5205 C 0 0 0 0 0 0 + 5.5019 2.0506 -1.3114 O 0 0 0 0 0 0 + 6.7035 2.7826 -1.0799 C 0 0 0 0 0 0 + 3.1912 0.6713 -1.7359 O 0 0 0 0 0 0 + 3.7802 -0.2603 -2.6502 C 0 0 0 0 0 0 + -0.0492 -2.5465 -0.1786 H 0 0 0 0 0 0 + 0.7714 0.5680 1.5208 H 0 0 0 0 0 0 + 0.7924 0.7804 -0.2341 H 0 0 0 0 0 0 + -4.4399 2.0950 0.5769 H 0 0 0 0 0 0 + -4.2578 1.6231 2.1692 H 0 0 0 0 0 0 + -6.5422 -3.5853 -0.1179 H 0 0 0 0 0 0 + -7.4885 -2.1896 0.3579 H 0 0 0 0 0 0 + -0.7240 2.0431 0.9956 H 0 0 0 0 0 0 + -2.0595 1.7991 2.1084 H 0 0 0 0 0 0 + -2.3342 2.2568 0.3902 H 0 0 0 0 0 0 + 1.8943 -1.5285 -0.4275 H 0 0 0 0 0 0 + 2.6421 -2.7158 1.4285 H 0 0 0 0 0 0 + 1.1771 -2.1086 2.1924 H 0 0 0 0 0 0 + 3.6183 -1.6950 3.3115 H 0 0 0 0 0 0 + 2.4127 -0.3680 3.3537 H 0 0 0 0 0 0 + 5.4630 0.4346 3.0142 H 0 0 0 0 0 0 + 6.5134 1.7642 1.2478 H 0 0 0 0 0 0 + 6.9562 3.3074 -2.0063 H 0 0 0 0 0 0 + 7.5339 2.1103 -0.8407 H 0 0 0 0 0 0 + 6.5611 3.5358 -0.2982 H 0 0 0 0 0 0 + 3.1868 -0.2441 -3.5692 H 0 0 0 0 0 0 + 3.7579 -1.2802 -2.2501 H 0 0 0 0 0 0 + 4.8058 0.0261 -2.9042 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 15 38 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 18 1 0 0 0 + 17 41 1 0 0 0 + 17 42 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 23 1 0 0 0 + 20 21 2 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 21 44 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 26 1 0 0 0 + 24 25 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 +M END +> <Name> +26-4 + +> <Family> +J.2 + +> <PC_uM> +0.410000 + +> <TG_uM> +0.049000 + +> <RL_uM> +0.230000 + +> <set> +1 + +$$$$ +26-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -5.3351 -1.8961 1.8709 N 0 0 0 0 0 0 + -5.0765 -3.1881 1.7383 C 0 0 0 0 0 0 + -3.8613 -3.6894 1.5838 N 0 0 0 0 0 0 + -2.8360 -2.8551 1.5594 C 0 0 0 0 0 0 + -2.9548 -1.4661 1.6879 C 0 0 0 0 0 0 + -4.2955 -1.0473 1.8463 C 0 0 0 0 0 0 + -1.6626 -3.4571 1.3998 N 0 0 0 0 0 0 + -0.5375 -2.7130 1.3576 C 0 0 0 0 0 0 + -0.5035 -1.3329 1.4725 C 0 0 0 0 0 0 + -1.7378 -0.6777 1.6432 C 0 0 0 0 0 0 + 0.8408 -0.6399 1.3945 C 0 0 0 0 0 0 + -4.6709 0.2803 1.9915 N 0 0 0 0 0 0 + -6.1258 -4.0538 1.7625 N 0 0 0 0 0 0 + -1.7876 0.8244 1.7826 C 0 0 0 0 0 0 + 1.1215 0.0015 0.0244 C 0 0 0 0 0 0 + 1.4346 -1.0141 -1.0661 C 0 0 0 0 0 0 + 2.6540 -0.8518 -1.6037 C 0 0 0 0 0 0 + 3.2788 0.2802 -0.9446 C 0 0 0 0 0 0 + 2.4025 0.8008 0.0143 C 0 0 0 0 0 0 + 4.5261 0.8422 -1.1542 C 0 0 0 0 0 0 + 4.9013 1.9532 -0.3885 C 0 0 0 0 0 0 + 4.0158 2.4787 0.5692 C 0 0 0 0 0 0 + 2.7551 1.9036 0.7742 C 0 0 0 0 0 0 + 6.1519 2.4378 -0.6677 O 0 0 0 0 0 0 + 6.5860 3.5694 0.0852 C 0 0 0 0 0 0 + 0.3782 -3.2873 1.2197 H 0 0 0 0 0 0 + 1.6367 -1.3582 1.6408 H 0 0 0 0 0 0 + 0.9002 0.1031 2.1997 H 0 0 0 0 0 0 + -4.3372 0.7293 2.8408 H 0 0 0 0 0 0 + -4.4862 0.8685 1.1827 H 0 0 0 0 0 0 + -5.9630 -5.0451 1.6643 H 0 0 0 0 0 0 + -7.0636 -3.6988 1.8794 H 0 0 0 0 0 0 + -0.8062 1.3007 1.7394 H 0 0 0 0 0 0 + -2.2125 1.1014 2.7517 H 0 0 0 0 0 0 + -2.3700 1.2616 0.9665 H 0 0 0 0 0 0 + 0.2938 0.6381 -0.3093 H 0 0 0 0 0 0 + 0.7304 -1.7741 -1.3800 H 0 0 0 0 0 0 + 3.1062 -1.4336 -2.3925 H 0 0 0 0 0 0 + 5.2010 0.4313 -1.8999 H 0 0 0 0 0 0 + 4.2784 3.3425 1.1752 H 0 0 0 0 0 0 + 2.0755 2.3206 1.5129 H 0 0 0 0 0 0 + 7.5940 3.8270 -0.2537 H 0 0 0 0 0 0 + 6.6429 3.3333 1.1528 H 0 0 0 0 0 0 + 5.9408 4.4348 -0.0982 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 15 36 1 0 0 0 + 16 17 2 0 0 0 + 16 37 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 23 1 0 0 0 + 20 21 2 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +26-5 + +> <Family> +J.2 + +> <PC_uM> +0.570000 + +> <TG_uM> +0.077000 + +> <RL_uM> +0.470000 + +> <set> +2 + +$$$$ +26-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 52 55 0 0 0 0 0 0 0 0999 V2000 + -3.3494 2.3046 1.0444 N 0 0 0 0 0 0 + -3.5483 1.7181 -0.1254 C 0 0 0 0 0 0 + -2.5779 1.3767 -0.9574 N 0 0 0 0 0 0 + -1.3295 1.6309 -0.6043 C 0 0 0 0 0 0 + -0.9637 2.2421 0.6004 C 0 0 0 0 0 0 + -2.0823 2.5648 1.4035 C 0 0 0 0 0 0 + -0.4354 1.2601 -1.5112 N 0 0 0 0 0 0 + 0.8773 1.4563 -1.2626 C 0 0 0 0 0 0 + 1.3953 2.0265 -0.1084 C 0 0 0 0 0 0 + 0.4535 2.4562 0.8494 C 0 0 0 0 0 0 + 2.8987 2.1743 -0.0031 C 0 0 0 0 0 0 + -1.9844 3.1774 2.6439 N 0 0 0 0 0 0 + -4.8303 1.4525 -0.4959 N 0 0 0 0 0 0 + 0.9009 3.1464 2.1153 C 0 0 0 0 0 0 + 3.6905 1.0345 0.4735 N 0 0 0 0 0 0 + 3.5101 0.6193 1.8641 C 0 0 0 0 0 0 + 2.3263 -0.3221 2.1311 C 0 0 0 0 0 0 + 2.0632 -1.3035 1.0144 C 0 0 0 0 0 0 + 2.7237 -1.1731 -0.2187 C 0 0 0 0 0 0 + 3.7833 -0.1154 -0.4295 C 0 0 0 0 0 0 + 1.1093 -2.3214 1.2003 C 0 0 0 0 0 0 + 0.8125 -3.2184 0.1715 C 0 0 0 0 0 0 + 1.4718 -3.0737 -1.0567 C 0 0 0 0 0 0 + 2.4360 -2.0806 -1.2460 C 0 0 0 0 0 0 + 1.2145 -3.9663 -2.0695 O 0 0 0 0 0 0 + 0.4439 -3.3379 -3.1000 C 0 0 0 0 0 0 + -0.0940 -4.2431 0.2526 O 0 0 0 0 0 0 + -0.7541 -4.4281 1.5028 C 0 0 0 0 0 0 + 1.5344 1.1271 -2.0667 H 0 0 0 0 0 0 + 3.1561 3.0566 0.5917 H 0 0 0 0 0 0 + 3.2756 2.4568 -0.9973 H 0 0 0 0 0 0 + -1.6085 4.1219 2.6295 H 0 0 0 0 0 0 + -1.5281 2.6219 3.3628 H 0 0 0 0 0 0 + -5.0160 1.0100 -1.3837 H 0 0 0 0 0 0 + -5.5903 1.7064 0.1181 H 0 0 0 0 0 0 + 1.9819 3.2455 2.2081 H 0 0 0 0 0 0 + 0.5815 2.5775 2.9930 H 0 0 0 0 0 0 + 0.5017 4.1643 2.1504 H 0 0 0 0 0 0 + 3.4638 1.4849 2.5345 H 0 0 0 0 0 0 + 4.4272 0.0915 2.1618 H 0 0 0 0 0 0 + 1.4144 0.2601 2.2924 H 0 0 0 0 0 0 + 2.5238 -0.8752 3.0578 H 0 0 0 0 0 0 + 4.7573 -0.5965 -0.2689 H 0 0 0 0 0 0 + 3.7863 0.2196 -1.4740 H 0 0 0 0 0 0 + 0.6110 -2.3833 2.1647 H 0 0 0 0 0 0 + 2.9651 -2.0150 -2.1949 H 0 0 0 0 0 0 + 0.1162 -4.1184 -3.7932 H 0 0 0 0 0 0 + 1.0512 -2.6199 -3.6609 H 0 0 0 0 0 0 + -0.4482 -2.8497 -2.6912 H 0 0 0 0 0 0 + -0.0359 -4.6508 2.2988 H 0 0 0 0 0 0 + -1.4192 -5.2912 1.4030 H 0 0 0 0 0 0 + -1.3708 -3.5590 1.7537 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 39 1 0 0 0 + 16 40 1 0 0 0 + 17 18 1 0 0 0 + 17 41 1 0 0 0 + 17 42 1 0 0 0 + 18 19 2 0 0 0 + 18 21 1 0 0 0 + 19 20 1 0 0 0 + 19 24 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 22 27 1 0 0 0 + 23 24 2 0 0 0 + 23 25 1 0 0 0 + 24 46 1 0 0 0 + 25 26 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 27 28 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 +M END +> <Name> +26-6 + +> <Family> +J.2 + +> <PC_uM> +0.850000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.130000 + +> <set> +2 + +$$$$ +30-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 48 0 0 0 0 0 0 0 0999 V2000 + -2.9924 -0.9163 4.3285 N 0 0 0 0 0 0 + -2.7673 -2.2170 4.4330 C 0 0 0 0 0 0 + -1.5699 -2.7728 4.3370 N 0 0 0 0 0 0 + -0.5273 -1.9862 4.1315 C 0 0 0 0 0 0 + -0.6084 -0.5937 4.0186 C 0 0 0 0 0 0 + -1.9354 -0.1167 4.1155 C 0 0 0 0 0 0 + 0.6252 -2.6405 4.0413 N 0 0 0 0 0 0 + 1.7607 -1.9494 3.7996 C 0 0 0 0 0 0 + 1.8320 -0.5738 3.6499 C 0 0 0 0 0 0 + 0.6271 0.1388 3.8146 C 0 0 0 0 0 0 + 3.1847 0.0409 3.3552 C 0 0 0 0 0 0 + -2.2768 1.2237 4.0096 N 0 0 0 0 0 0 + -3.8341 -3.0331 4.6502 N 0 0 0 0 0 0 + 0.6344 1.6459 3.7636 C 0 0 0 0 0 0 + 3.2137 0.7834 2.1026 N 0 0 0 0 0 0 + 3.1627 0.2689 0.8189 C 0 0 0 0 0 0 + 3.5163 1.2296 -0.1374 C 0 0 0 0 0 0 + 3.8267 2.5253 0.5449 C 0 0 0 0 0 0 + 3.9420 2.0594 2.0072 C 0 0 0 0 0 0 + 2.8188 -0.9994 0.3947 C 0 0 0 0 0 0 + 2.8285 -1.2877 -0.9781 C 0 0 0 0 0 0 + 3.1763 -0.3136 -1.9283 C 0 0 0 0 0 0 + 3.5230 0.9674 -1.5029 C 0 0 0 0 0 0 + 3.1347 -0.7432 -3.2269 O 0 0 0 0 0 0 + 3.4821 0.2117 -4.2288 C 0 0 0 0 0 0 + 2.6529 -2.5697 3.7169 H 0 0 0 0 0 0 + 3.9700 -0.7255 3.3326 H 0 0 0 0 0 0 + 3.4433 0.6986 4.1951 H 0 0 0 0 0 0 + -1.9852 1.8024 4.7933 H 0 0 0 0 0 0 + -2.0216 1.6627 3.1283 H 0 0 0 0 0 0 + -3.6969 -4.0296 4.7336 H 0 0 0 0 0 0 + -4.7592 -2.6362 4.7265 H 0 0 0 0 0 0 + 1.6360 2.0670 3.8652 H 0 0 0 0 0 0 + 0.0824 2.0641 4.6092 H 0 0 0 0 0 0 + 0.2137 1.9986 2.8176 H 0 0 0 0 0 0 + 2.9934 3.2243 0.4189 H 0 0 0 0 0 0 + 4.7568 2.9799 0.1932 H 0 0 0 0 0 0 + 4.9969 1.8933 2.2632 H 0 0 0 0 0 0 + 3.5443 2.8120 2.6956 H 0 0 0 0 0 0 + 2.5436 -1.7826 1.0912 H 0 0 0 0 0 0 + 2.5572 -2.2898 -1.3081 H 0 0 0 0 0 0 + 3.7953 1.7604 -2.1915 H 0 0 0 0 0 0 + 3.4022 -0.2832 -5.2015 H 0 0 0 0 0 0 + 4.5171 0.5485 -4.1091 H 0 0 0 0 0 0 + 2.7855 1.0564 -4.2253 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 21 41 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +30-3 + +> <Family> +J.2 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.057000 + +> <RL_uM> +0.170000 + +> <set> +1 + +$$$$ +30-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 48 0 0 0 0 0 0 0 0999 V2000 + -2.9830 -0.9923 3.9089 N 0 0 0 0 0 0 + -2.7445 -2.2934 3.9707 C 0 0 0 0 0 0 + -1.5414 -2.8333 3.8569 N 0 0 0 0 0 0 + -0.5069 -2.0297 3.6779 C 0 0 0 0 0 0 + -0.6023 -0.6351 3.6112 C 0 0 0 0 0 0 + -1.9343 -0.1753 3.7230 C 0 0 0 0 0 0 + 0.6522 -2.6688 3.5665 N 0 0 0 0 0 0 + 1.7805 -1.9584 3.3479 C 0 0 0 0 0 0 + 1.8376 -0.5778 3.2440 C 0 0 0 0 0 0 + 0.6256 0.1164 3.4327 C 0 0 0 0 0 0 + 3.1839 0.0601 2.9700 C 0 0 0 0 0 0 + -2.2895 1.1643 3.6607 N 0 0 0 0 0 0 + -3.8028 -3.1272 4.1603 N 0 0 0 0 0 0 + 0.6175 1.6244 3.4334 C 0 0 0 0 0 0 + 3.2040 0.8466 1.7442 N 0 0 0 0 0 0 + 3.1624 0.3760 0.4417 C 0 0 0 0 0 0 + 3.5022 1.3757 -0.4836 C 0 0 0 0 0 0 + 3.7904 2.6500 0.2508 C 0 0 0 0 0 0 + 3.9168 2.1324 1.6934 C 0 0 0 0 0 0 + 2.8377 -0.8852 -0.0198 C 0 0 0 0 0 0 + 2.8512 -1.1314 -1.3975 C 0 0 0 0 0 0 + 3.1843 -0.1176 -2.3104 C 0 0 0 0 0 0 + 3.5124 1.1594 -1.8573 C 0 0 0 0 0 0 + 3.8467 2.2298 -2.6348 O 0 0 0 0 0 0 + 3.8534 2.0201 -4.0460 C 0 0 0 0 0 0 + 2.6790 -2.5663 3.2448 H 0 0 0 0 0 0 + 3.9768 -0.6971 2.9199 H 0 0 0 0 0 0 + 3.4368 0.6905 3.8322 H 0 0 0 0 0 0 + -2.0047 1.7200 4.4633 H 0 0 0 0 0 0 + -2.0382 1.6345 2.7945 H 0 0 0 0 0 0 + -3.6552 -4.1245 4.2108 H 0 0 0 0 0 0 + -4.7320 -2.7427 4.2487 H 0 0 0 0 0 0 + 1.6146 2.0517 3.5517 H 0 0 0 0 0 0 + 0.0600 2.0077 4.2918 H 0 0 0 0 0 0 + 0.1948 2.0051 2.4993 H 0 0 0 0 0 0 + 2.9442 3.3379 0.1522 H 0 0 0 0 0 0 + 4.7120 3.1361 -0.0809 H 0 0 0 0 0 0 + 4.9744 1.9692 1.9395 H 0 0 0 0 0 0 + 3.5138 2.8548 2.4104 H 0 0 0 0 0 0 + 2.5753 -1.6928 0.6536 H 0 0 0 0 0 0 + 2.5971 -2.1239 -1.7678 H 0 0 0 0 0 0 + 3.1735 -0.3677 -3.3683 H 0 0 0 0 0 0 + 4.1347 2.9648 -4.5210 H 0 0 0 0 0 0 + 2.8565 1.7478 -4.4080 H 0 0 0 0 0 0 + 4.5985 1.2691 -4.3284 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 21 41 1 0 0 0 + 22 23 2 0 0 0 + 22 42 1 0 0 0 + 23 24 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +30-2 + +> <Family> +J.2 + +> <PC_uM> +0.290000 + +> <TG_uM> +0.048000 + +> <RL_uM> +0.150000 + +> <set> +0 + +$$$$ +30-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 52 0 0 0 0 0 0 0 0999 V2000 + -4.3560 1.9658 -1.9582 N 0 0 0 0 0 0 + -4.3790 0.7805 -2.5471 C 0 0 0 0 0 0 + -3.2964 0.1150 -2.9173 N 0 0 0 0 0 0 + -2.1157 0.6752 -2.7145 C 0 0 0 0 0 0 + -1.9376 1.9370 -2.1389 C 0 0 0 0 0 0 + -3.1580 2.5317 -1.7438 C 0 0 0 0 0 0 + -1.0931 -0.0705 -3.1181 N 0 0 0 0 0 0 + 0.1688 0.3903 -2.9560 C 0 0 0 0 0 0 + 0.5004 1.6151 -2.4000 C 0 0 0 0 0 0 + -0.5807 2.4406 -2.0258 C 0 0 0 0 0 0 + 1.9510 2.0433 -2.2908 C 0 0 0 0 0 0 + -3.2395 3.7611 -1.1064 N 0 0 0 0 0 0 + -5.5913 0.2105 -2.7871 N 0 0 0 0 0 0 + -0.3185 3.8382 -1.5156 C 0 0 0 0 0 0 + 2.8845 0.9280 -2.2663 N 0 0 0 0 0 0 + 3.1892 0.1369 -1.1742 C 0 0 0 0 0 0 + 4.3153 -0.6563 -1.4114 C 0 0 0 0 0 0 + 4.8394 -0.3903 -2.7896 C 0 0 0 0 0 0 + 4.0223 0.8542 -3.1922 C 0 0 0 0 0 0 + 2.5297 0.0414 0.0377 C 0 0 0 0 0 0 + 3.0181 -0.8486 1.0077 C 0 0 0 0 0 0 + 4.1367 -1.6740 0.7460 C 0 0 0 0 0 0 + 4.7961 -1.5678 -0.4804 C 0 0 0 0 0 0 + 2.3994 -0.9933 2.2300 O 0 0 0 0 0 0 + 2.1401 0.2544 2.8772 C 0 0 0 0 0 0 + 4.4948 -2.5318 1.7553 O 0 0 0 0 0 0 + 5.6165 -3.3793 1.5179 C 0 0 0 0 0 0 + 0.9387 -0.2949 -3.3096 H 0 0 0 0 0 0 + 2.1151 2.6368 -1.3849 H 0 0 0 0 0 0 + 2.1677 2.6886 -3.1516 H 0 0 0 0 0 0 + -2.7440 3.8197 -0.2198 H 0 0 0 0 0 0 + -3.0214 4.5633 -1.6917 H 0 0 0 0 0 0 + -5.6446 -0.6789 -3.2602 H 0 0 0 0 0 0 + -6.4339 0.7092 -2.5395 H 0 0 0 0 0 0 + -0.4873 3.8851 -0.4363 H 0 0 0 0 0 0 + -0.9521 4.5603 -2.0378 H 0 0 0 0 0 0 + 0.7011 4.1808 -1.7104 H 0 0 0 0 0 0 + 4.6176 -1.2365 -3.4483 H 0 0 0 0 0 0 + 5.9132 -0.1805 -2.7981 H 0 0 0 0 0 0 + 4.6391 1.7552 -3.0856 H 0 0 0 0 0 0 + 3.6889 0.7917 -4.2340 H 0 0 0 0 0 0 + 1.6398 0.6332 0.2264 H 0 0 0 0 0 0 + 5.6630 -2.1683 -0.7328 H 0 0 0 0 0 0 + 1.9892 0.0543 3.9429 H 0 0 0 0 0 0 + 1.2233 0.7049 2.4866 H 0 0 0 0 0 0 + 2.9865 0.9423 2.7800 H 0 0 0 0 0 0 + 5.7538 -4.0031 2.4057 H 0 0 0 0 0 0 + 6.5294 -2.7916 1.3779 H 0 0 0 0 0 0 + 5.4357 -4.0441 0.6668 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 23 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 21 2 0 0 0 + 20 42 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 26 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +30-4 + +> <Family> +J.2 + +> <PC_uM> +0.410000 + +> <TG_uM> +0.049000 + +> <RL_uM> +0.230000 + +> <set> +0 + +$$$$ +18-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 50 0 0 0 0 0 0 0 0999 V2000 + -4.5114 1.1093 -0.1747 N 0 0 0 0 0 0 + -4.6127 -0.1406 -0.6211 C 0 0 0 0 0 0 + -3.5886 -0.9750 -0.7729 N 0 0 0 0 0 0 + -2.3769 -0.5340 -0.4696 C 0 0 0 0 0 0 + -2.1505 0.7535 0.0060 C 0 0 0 0 0 0 + -3.2899 1.5454 0.1555 C 0 0 0 0 0 0 + -3.2266 2.8578 0.5885 N 0 0 0 0 0 0 + -5.8535 -0.5959 -0.9456 N 0 0 0 0 0 0 + -1.3681 -1.3900 -0.6471 N 0 0 0 0 0 0 + -0.0990 -0.9911 -0.3639 C 0 0 0 0 0 0 + 0.2438 0.2658 0.1052 C 0 0 0 0 0 0 + -0.8204 1.1506 0.2896 C 0 0 0 0 0 0 + 1.6561 0.7254 0.4191 C 0 0 0 0 0 0 + 2.7535 -0.2612 0.2081 N 0 0 0 0 0 0 + 3.1368 -1.0035 1.3639 C 0 0 0 0 0 0 + 4.4724 -1.2681 1.7303 C 0 0 0 0 0 0 + 5.6528 -0.6710 1.1047 C 0 0 0 0 0 0 + 5.7947 -0.2452 -0.1509 C 0 0 0 0 0 0 + 4.8069 -0.2637 -1.2304 C 0 0 0 0 0 0 + 3.4102 -0.1820 -1.0554 C 0 0 0 0 0 0 + 2.1380 -1.5465 2.2117 C 0 0 0 0 0 0 + 2.4298 -2.3288 3.3344 C 0 0 0 0 0 0 + 3.7453 -2.5947 3.6605 C 0 0 0 0 0 0 + 4.7558 -2.0604 2.8694 C 0 0 0 0 0 0 + 5.3659 -0.2284 -2.5311 C 0 0 0 0 0 0 + 4.5732 -0.1081 -3.6666 C 0 0 0 0 0 0 + 3.2042 -0.0019 -3.5180 C 0 0 0 0 0 0 + 2.6409 -0.0348 -2.2377 C 0 0 0 0 0 0 + -2.5746 3.0932 1.3298 H 0 0 0 0 0 0 + -4.1216 3.3346 0.6502 H 0 0 0 0 0 0 + -5.9699 -1.5382 -1.2881 H 0 0 0 0 0 0 + -6.6519 0.0131 -0.8421 H 0 0 0 0 0 0 + 0.6568 -1.7550 -0.5397 H 0 0 0 0 0 0 + -0.6214 2.1587 0.6508 H 0 0 0 0 0 0 + 1.6749 1.0736 1.4621 H 0 0 0 0 0 0 + 1.8582 1.6283 -0.1753 H 0 0 0 0 0 0 + 6.5256 -0.5751 1.7527 H 0 0 0 0 0 0 + 6.7710 0.1615 -0.4195 H 0 0 0 0 0 0 + 1.0827 -1.3909 2.0119 H 0 0 0 0 0 0 + 1.6216 -2.7286 3.9440 H 0 0 0 0 0 0 + 3.9887 -3.2005 4.5305 H 0 0 0 0 0 0 + 5.7884 -2.2601 3.1586 H 0 0 0 0 0 0 + 6.4466 -0.2844 -2.6680 H 0 0 0 0 0 0 + 5.0266 -0.0836 -4.6550 H 0 0 0 0 0 0 + 2.5636 0.1026 -4.3917 H 0 0 0 0 0 0 + 1.5589 0.0418 -2.2009 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 9 1 0 0 0 + 5 6 2 0 0 0 + 5 12 1 0 0 0 + 6 7 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 2 0 0 0 + 10 11 1 0 0 0 + 10 33 1 0 0 0 + 11 12 2 0 0 0 + 11 13 1 0 0 0 + 12 34 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 15 1 0 0 0 + 14 20 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 19 20 2 0 0 0 + 19 25 1 0 0 0 + 20 28 1 0 0 0 + 21 22 2 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 22 40 1 0 0 0 + 23 24 2 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 2 0 0 0 + 25 43 1 0 0 0 + 26 27 1 0 0 0 + 26 44 1 0 0 0 + 27 28 2 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 +M END +> <Name> +18-3 + +> <Family> +J.2 + +> <PC_uM> +0.043000 + +> <TG_uM> +0.040000 + +> <RL_uM> +0.190000 + +> <set> +2 + +$$$$ +26-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 49 0 0 0 0 0 0 0 0999 V2000 + -5.3813 -1.9183 1.7856 N 0 0 0 0 0 0 + -5.0935 -3.2107 1.7736 C 0 0 0 0 0 0 + -3.8625 -3.6964 1.7471 N 0 0 0 0 0 0 + -2.8514 -2.8446 1.7327 C 0 0 0 0 0 0 + -3.0010 -1.4528 1.7448 C 0 0 0 0 0 0 + -4.3562 -1.0519 1.7706 C 0 0 0 0 0 0 + -1.6602 -3.4319 1.7052 N 0 0 0 0 0 0 + -0.5471 -2.6693 1.6851 C 0 0 0 0 0 0 + -0.5426 -1.2839 1.6942 C 0 0 0 0 0 0 + -1.7963 -0.6445 1.7289 C 0 0 0 0 0 0 + 0.7914 -0.5708 1.6529 C 0 0 0 0 0 0 + -4.7620 0.2746 1.7833 N 0 0 0 0 0 0 + -6.1280 -4.0944 1.7893 N 0 0 0 0 0 0 + -1.8802 0.8625 1.7539 C 0 0 0 0 0 0 + 1.1480 -0.0294 0.2607 C 0 0 0 0 0 0 + 1.4251 -1.1470 -0.7729 C 0 0 0 0 0 0 + 2.3641 -0.5434 -1.8254 C 0 0 0 0 0 0 + 3.1293 0.4385 -0.9942 C 0 0 0 0 0 0 + 2.4488 0.7330 0.1919 C 0 0 0 0 0 0 + 4.3306 1.0564 -1.3061 C 0 0 0 0 0 0 + 4.8694 1.9829 -0.4070 C 0 0 0 0 0 0 + 4.1841 2.2813 0.7814 C 0 0 0 0 0 0 + 2.9639 1.6612 1.0820 C 0 0 0 0 0 0 + 6.0599 2.5324 -0.8018 O 0 0 0 0 0 0 + 6.6555 3.4789 0.0841 C 0 0 0 0 0 0 + 0.3848 -3.2332 1.6577 H 0 0 0 0 0 0 + 1.5838 -1.2494 1.9997 H 0 0 0 0 0 0 + 0.7858 0.2302 2.4017 H 0 0 0 0 0 0 + -4.5050 0.7929 2.6197 H 0 0 0 0 0 0 + -4.5207 0.8042 0.9493 H 0 0 0 0 0 0 + -5.9427 -5.0866 1.7815 H 0 0 0 0 0 0 + -7.0773 -3.7516 1.8100 H 0 0 0 0 0 0 + -0.9063 1.3554 1.7636 H 0 0 0 0 0 0 + -2.3921 1.1987 2.6600 H 0 0 0 0 0 0 + -2.3957 1.2279 0.8610 H 0 0 0 0 0 0 + 0.3552 0.6251 -0.1231 H 0 0 0 0 0 0 + 0.5055 -1.5351 -1.2233 H 0 0 0 0 0 0 + 1.9333 -1.9940 -0.2905 H 0 0 0 0 0 0 + 1.8026 -0.0204 -2.6062 H 0 0 0 0 0 0 + 3.0073 -1.3069 -2.2714 H 0 0 0 0 0 0 + 4.8447 0.8257 -2.2360 H 0 0 0 0 0 0 + 4.5703 3.0031 1.4969 H 0 0 0 0 0 0 + 2.4386 1.9201 1.9980 H 0 0 0 0 0 0 + 7.5938 3.8133 -0.3689 H 0 0 0 0 0 0 + 6.8956 3.0189 1.0483 H 0 0 0 0 0 0 + 6.0140 4.3572 0.2100 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 23 1 0 0 0 + 20 21 2 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 42 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +26-2 + +> <Family> +J.2 + +> <PC_uM> +0.290000 + +> <TG_uM> +0.048000 + +> <RL_uM> +0.150000 + +> <set> +1 + +$$$$ +26-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 49 0 0 0 0 0 0 0 0999 V2000 + -4.7815 -2.3146 1.6594 N 0 0 0 0 0 0 + -4.4826 -3.6010 1.7560 C 0 0 0 0 0 0 + -3.2475 -4.0735 1.8115 N 0 0 0 0 0 0 + -2.2438 -3.2140 1.7696 C 0 0 0 0 0 0 + -2.4052 -1.8270 1.6704 C 0 0 0 0 0 0 + -3.7637 -1.4404 1.6161 C 0 0 0 0 0 0 + -1.0475 -3.7884 1.8305 N 0 0 0 0 0 0 + 0.0593 -3.0171 1.7936 C 0 0 0 0 0 0 + 0.0519 -1.6350 1.6975 C 0 0 0 0 0 0 + -1.2074 -1.0088 1.6372 C 0 0 0 0 0 0 + 1.3807 -0.9123 1.6518 C 0 0 0 0 0 0 + -4.1809 -0.1213 1.5138 N 0 0 0 0 0 0 + -5.5096 -4.4924 1.8007 N 0 0 0 0 0 0 + -1.3050 0.4946 1.5439 C 0 0 0 0 0 0 + 1.7858 -0.4730 0.2368 C 0 0 0 0 0 0 + 2.1072 -1.6635 -0.6978 C 0 0 0 0 0 0 + 3.0783 -1.1333 -1.7598 C 0 0 0 0 0 0 + 3.8081 -0.0845 -0.9798 C 0 0 0 0 0 0 + 3.0841 0.2954 0.1570 C 0 0 0 0 0 0 + 5.0130 0.5166 -1.2956 C 0 0 0 0 0 0 + 5.4986 1.5105 -0.4426 C 0 0 0 0 0 0 + 4.7791 1.9053 0.6994 C 0 0 0 0 0 0 + 3.5553 1.2977 0.9978 C 0 0 0 0 0 0 + 5.3778 2.8974 1.4298 O 0 0 0 0 0 0 + 4.6975 3.3272 2.6080 C 0 0 0 0 0 0 + 0.9962 -3.5711 1.8436 H 0 0 0 0 0 0 + 2.1649 -1.5540 2.0780 H 0 0 0 0 0 0 + 1.3395 -0.0577 2.3375 H 0 0 0 0 0 0 + -3.9602 0.4611 2.3177 H 0 0 0 0 0 0 + -3.9131 0.3470 0.6517 H 0 0 0 0 0 0 + -5.3159 -5.4802 1.8747 H 0 0 0 0 0 0 + -6.4618 -4.1596 1.7604 H 0 0 0 0 0 0 + -0.3362 0.9977 1.5515 H 0 0 0 0 0 0 + -1.8531 0.8930 2.4024 H 0 0 0 0 0 0 + -1.7899 0.7852 0.6075 H 0 0 0 0 0 0 + 1.0035 0.1434 -0.2240 H 0 0 0 0 0 0 + 1.2069 -2.0936 -1.1489 H 0 0 0 0 0 0 + 2.6039 -2.4661 -0.1344 H 0 0 0 0 0 0 + 2.5414 -0.6758 -2.5970 H 0 0 0 0 0 0 + 3.7415 -1.9227 -2.1243 H 0 0 0 0 0 0 + 5.5712 0.2296 -2.1830 H 0 0 0 0 0 0 + 6.4482 1.9911 -0.6748 H 0 0 0 0 0 0 + 2.9638 1.5925 1.8580 H 0 0 0 0 0 0 + 5.3063 4.1054 3.0781 H 0 0 0 0 0 0 + 4.5935 2.5058 3.3245 H 0 0 0 0 0 0 + 3.7254 3.7669 2.3619 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 10 14 1 0 0 0 + 11 15 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 23 1 0 0 0 + 20 21 2 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 21 42 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +26-3 + +> <Family> +J.2 + +> <PC_uM> +0.250000 + +> <TG_uM> +0.057000 + +> <RL_uM> +0.170000 + +> <set> +0 + +$$$$ +10-18b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.9774 0.0490 0.1529 N 0 0 0 0 0 0 + -2.9740 -1.2813 0.1082 C 0 0 0 0 0 0 + -1.8791 -2.0343 0.0540 N 0 0 0 0 0 0 + -0.7041 -1.4230 0.0345 C 0 0 0 0 0 0 + -0.5860 -0.0362 0.0784 C 0 0 0 0 0 0 + -1.7894 0.6656 0.1583 C 0 0 0 0 0 0 + 0.3750 -2.2085 -0.0334 N 0 0 0 0 0 0 + 1.6079 -1.6388 -0.0647 C 0 0 0 0 0 0 + 1.8347 -0.2749 -0.0389 C 0 0 0 0 0 0 + 0.7072 0.5386 0.0378 C 0 0 0 0 0 0 + -1.8403 2.0479 0.1763 N 0 0 0 0 0 0 + -4.1782 -1.9154 0.1182 N 0 0 0 0 0 0 + 3.2192 0.2937 -0.0700 C 0 0 0 0 0 0 + 3.5515 0.7468 1.2397 O 0 0 0 0 0 0 + 2.4362 -2.3443 -0.1137 H 0 0 0 0 0 0 + 0.8289 1.6198 0.0656 H 0 0 0 0 0 0 + -1.1384 2.5521 0.7086 H 0 0 0 0 0 0 + -2.7742 2.4447 0.2300 H 0 0 0 0 0 0 + -4.2164 -2.9236 0.0871 H 0 0 0 0 0 0 + -5.0282 -1.3724 0.1595 H 0 0 0 0 0 0 + 3.2716 1.1367 -0.7672 H 0 0 0 0 0 0 + 3.9539 -0.4565 -0.3809 H 0 0 0 0 0 0 + 4.4541 1.1212 1.1564 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 16 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 +M END +> <Name> +10-18b + +> <Family> +J.2 + +> <PC_uM> +>104 + +> <TG_uM> +>104 + +> <RL_uM> +>104 + +> <set> +1 + +$$$$ +10-18c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 26 27 0 0 0 0 0 0 0 0999 V2000 + -3.1251 -0.0617 0.1887 N 0 0 0 0 0 0 + -3.0159 -1.3806 0.2385 C 0 0 0 0 0 0 + -1.8622 -2.0296 0.2535 N 0 0 0 0 0 0 + -0.7445 -1.3242 0.2168 C 0 0 0 0 0 0 + -0.7036 0.0731 0.1626 C 0 0 0 0 0 0 + -1.9912 0.6557 0.1513 C 0 0 0 0 0 0 + 0.3572 -2.0661 0.2360 N 0 0 0 0 0 0 + 1.5667 -1.4616 0.2022 C 0 0 0 0 0 0 + 1.7624 -0.0925 0.1475 C 0 0 0 0 0 0 + 0.6006 0.7073 0.1269 C 0 0 0 0 0 0 + -2.2111 2.0245 0.1007 N 0 0 0 0 0 0 + -4.1612 -2.1140 0.2764 N 0 0 0 0 0 0 + 3.1563 0.4868 0.1131 C 0 0 0 0 0 0 + 4.1637 -0.5244 0.1414 O 0 0 0 0 0 0 + 0.7272 2.2115 0.0677 C 0 0 0 0 0 0 + 2.4081 -2.1527 0.2217 H 0 0 0 0 0 0 + -1.8852 2.5408 0.9142 H 0 0 0 0 0 0 + -1.8986 2.4770 -0.7549 H 0 0 0 0 0 0 + -4.1129 -3.1215 0.3145 H 0 0 0 0 0 0 + -5.0552 -1.6451 0.2659 H 0 0 0 0 0 0 + 3.3119 1.1287 0.9862 H 0 0 0 0 0 0 + 3.2954 1.0617 -0.8082 H 0 0 0 0 0 0 + 5.0142 -0.0361 0.1149 H 0 0 0 0 0 0 + 0.2746 2.6652 0.9541 H 0 0 0 0 0 0 + 0.2604 2.5956 -0.8438 H 0 0 0 0 0 0 + 1.7625 2.5599 0.0462 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 15 1 0 0 0 + 11 17 1 0 0 0 + 11 18 1 0 0 0 + 12 19 1 0 0 0 + 12 20 1 0 0 0 + 13 14 1 0 0 0 + 13 21 1 0 0 0 + 13 22 1 0 0 0 + 14 23 1 0 0 0 + 15 24 1 0 0 0 + 15 25 1 0 0 0 + 15 26 1 0 0 0 +M END +> <Name> +10-18c + +> <Family> +J.2 + +> <PC_uM> +10.500000 + +> <TG_uM> +3.200000 + +> <RL_uM> +8.500000 + +> <set> +2 + +$$$$ +31-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -4.6404 -0.6558 0.5843 N 0 0 0 0 0 0 + -4.4515 -1.9543 0.3607 C 0 0 0 0 0 0 + -3.2643 -2.5531 0.3366 N 0 0 0 0 0 0 + -2.1875 -1.8092 0.5403 C 0 0 0 0 0 0 + -2.2647 -0.4419 0.7873 C 0 0 0 0 0 0 + -3.5541 0.0909 0.8157 C 0 0 0 0 0 0 + -1.0105 -2.4395 0.4913 N 0 0 0 0 0 0 + 0.1406 -1.7370 0.6772 C 0 0 0 0 0 0 + 0.1613 -0.3733 0.9388 C 0 0 0 0 0 0 + -1.0659 0.2830 0.9794 C 0 0 0 0 0 0 + -3.7934 1.4387 1.0157 N 0 0 0 0 0 0 + -5.5528 -2.7230 0.1402 N 0 0 0 0 0 0 + 1.4272 -2.5224 0.6512 C 0 0 0 0 0 0 + 2.6632 -1.6272 0.5045 C 0 0 0 0 0 0 + 2.5802 -0.5015 1.4438 N 0 0 0 0 0 0 + 1.4593 0.3815 1.0895 C 0 0 0 0 0 0 + 3.8521 0.2212 1.6178 C 0 0 0 0 0 0 + 4.4156 0.9354 0.4058 C 0 0 0 0 0 0 + 5.2524 0.2643 -0.4988 C 0 0 0 0 0 0 + 5.7727 0.9265 -1.6128 C 0 0 0 0 0 0 + 5.4671 2.2679 -1.8336 C 0 0 0 0 0 0 + 4.6439 2.9495 -0.9399 C 0 0 0 0 0 0 + 4.1229 2.2888 0.1744 C 0 0 0 0 0 0 + -1.0964 1.3569 1.1534 H 0 0 0 0 0 0 + -3.2264 1.9363 1.6948 H 0 0 0 0 0 0 + -4.7730 1.7084 1.0082 H 0 0 0 0 0 0 + -5.4495 -3.7120 -0.0327 H 0 0 0 0 0 0 + -6.4686 -2.2984 0.1517 H 0 0 0 0 0 0 + 1.4003 -3.2451 -0.1723 H 0 0 0 0 0 0 + 1.4933 -3.0883 1.5889 H 0 0 0 0 0 0 + 2.7410 -1.2723 -0.5314 H 0 0 0 0 0 0 + 3.5494 -2.2397 0.7098 H 0 0 0 0 0 0 + 1.3356 1.1320 1.8797 H 0 0 0 0 0 0 + 1.6416 0.9039 0.1427 H 0 0 0 0 0 0 + 4.6095 -0.4791 1.9955 H 0 0 0 0 0 0 + 3.7345 0.9480 2.4330 H 0 0 0 0 0 0 + 5.5076 -0.7827 -0.3396 H 0 0 0 0 0 0 + 6.4192 0.3943 -2.3084 H 0 0 0 0 0 0 + 5.8732 2.7834 -2.7020 H 0 0 0 0 0 0 + 4.4076 3.9987 -1.1095 H 0 0 0 0 0 0 + 3.4846 2.8395 0.8646 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 33 1 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 37 1 0 0 0 + 20 21 2 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 21 39 1 0 0 0 + 22 23 2 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +31-4 + +> <Family> +J.3 + +> <PC_uM> +16.000000 + +> <TG_uM> +1.400000 + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +31-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 60 63 0 0 0 0 0 0 0 0999 V2000 + -4.8146 -1.7119 2.5761 N 0 0 0 0 0 0 + -4.3996 -2.9671 2.7295 C 0 0 0 0 0 0 + -3.1331 -3.3272 2.9109 N 0 0 0 0 0 0 + -2.2113 -2.3754 2.9306 C 0 0 0 0 0 0 + -2.5285 -1.0300 2.7733 C 0 0 0 0 0 0 + -3.8864 -0.7488 2.6187 C 0 0 0 0 0 0 + -0.9482 -2.7731 3.1086 N 0 0 0 0 0 0 + 0.0536 -1.8512 3.1319 C 0 0 0 0 0 0 + -0.1677 -0.4880 2.9838 C 0 0 0 0 0 0 + -1.4827 -0.0772 2.7838 C 0 0 0 0 0 0 + -4.3606 0.5370 2.4343 N 0 0 0 0 0 0 + -5.3403 -3.9511 2.6958 N 0 0 0 0 0 0 + 1.4428 -2.3684 3.4075 C 0 0 0 0 0 0 + 2.5373 -1.3306 3.1270 C 0 0 0 0 0 0 + 2.1512 -0.0272 3.6843 N 0 0 0 0 0 0 + 0.9761 0.4967 2.9739 C 0 0 0 0 0 0 + 3.2603 0.9380 3.7661 C 0 0 0 0 0 0 + 3.9622 1.2941 2.4703 C 0 0 0 0 0 0 + 3.5075 2.3605 1.6768 C 0 0 0 0 0 0 + 4.1452 2.6776 0.4752 C 0 0 0 0 0 0 + 5.2393 1.9196 0.0572 C 0 0 0 0 0 0 + 5.7353 0.8858 0.8543 C 0 0 0 0 0 0 + 5.0932 0.5714 2.0527 C 0 0 0 0 0 0 + 5.9192 2.2331 -1.2105 C 0 0 0 0 0 0 + 6.9692 2.8733 -1.1790 O 0 0 0 0 0 0 + 5.3849 1.7983 -2.3952 N 0 0 0 0 0 0 + 4.1747 0.9977 -2.6743 C 0 0 0 0 0 0 + 2.9078 1.8574 -2.4913 C 0 0 0 0 0 0 + 4.1725 -0.3518 -1.9395 C 0 0 0 0 0 0 + 1.8329 1.1698 -2.0536 O 0 0 0 0 0 0 + 2.8130 3.0517 -2.7553 O 0 0 0 0 0 0 + 3.4333 -1.4432 -2.7176 C 0 0 0 0 0 0 + 3.3972 -2.7278 -1.9310 C 0 0 0 0 0 0 + 3.7554 -3.7947 -2.6749 O 0 0 0 0 0 0 + 3.0734 -2.8488 -0.7584 O 0 0 0 0 0 0 + -1.7014 0.9788 2.6372 H 0 0 0 0 0 0 + -3.9359 1.2896 2.9667 H 0 0 0 0 0 0 + -5.3687 0.6117 2.3333 H 0 0 0 0 0 0 + -5.0624 -4.9152 2.8017 H 0 0 0 0 0 0 + -6.3103 -3.7107 2.5534 H 0 0 0 0 0 0 + 1.6261 -3.2651 2.8042 H 0 0 0 0 0 0 + 1.4839 -2.6624 4.4645 H 0 0 0 0 0 0 + 2.7078 -1.2597 2.0444 H 0 0 0 0 0 0 + 3.4674 -1.6897 3.5838 H 0 0 0 0 0 0 + 0.6446 1.4209 3.4630 H 0 0 0 0 0 0 + 1.2055 0.7246 1.9260 H 0 0 0 0 0 0 + 4.0058 0.5501 4.4731 H 0 0 0 0 0 0 + 2.9015 1.8604 4.2415 H 0 0 0 0 0 0 + 2.6504 2.9540 1.9935 H 0 0 0 0 0 0 + 3.7869 3.5136 -0.1213 H 0 0 0 0 0 0 + 6.6071 0.3152 0.5409 H 0 0 0 0 0 0 + 5.4796 -0.2449 2.6617 H 0 0 0 0 0 0 + 5.9125 2.0823 -3.2155 H 0 0 0 0 0 0 + 4.2256 0.7988 -3.7538 H 0 0 0 0 0 0 + 3.7208 -0.2486 -0.9468 H 0 0 0 0 0 0 + 5.2041 -0.6926 -1.7809 H 0 0 0 0 0 0 + 1.0909 1.8184 -2.0143 H 0 0 0 0 0 0 + 3.9428 -1.6190 -3.6727 H 0 0 0 0 0 0 + 2.4000 -1.1631 -2.9414 H 0 0 0 0 0 0 + 3.7037 -4.5754 -2.0721 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 36 1 0 0 0 + 11 37 1 0 0 0 + 11 38 1 0 0 0 + 12 39 1 0 0 0 + 12 40 1 0 0 0 + 13 14 1 0 0 0 + 13 41 1 0 0 0 + 13 42 1 0 0 0 + 14 15 1 0 0 0 + 14 43 1 0 0 0 + 14 44 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 45 1 0 0 0 + 16 46 1 0 0 0 + 17 18 1 0 0 0 + 17 47 1 0 0 0 + 17 48 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 49 1 0 0 0 + 20 21 2 0 0 0 + 20 50 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 51 1 0 0 0 + 23 52 1 0 0 0 + 24 25 2 0 0 0 + 24 26 1 0 0 0 + 26 27 1 0 0 0 + 26 53 1 0 0 0 + 27 28 1 0 0 0 + 27 29 1 0 0 0 + 27 54 1 0 0 0 + 28 30 1 0 0 0 + 28 31 2 0 0 0 + 29 32 1 0 0 0 + 29 55 1 0 0 0 + 29 56 1 0 0 0 + 30 57 1 0 0 0 + 32 33 1 0 0 0 + 32 58 1 0 0 0 + 32 59 1 0 0 0 + 33 34 1 0 0 0 + 33 35 2 0 0 0 + 34 60 1 0 0 0 +M END +> <Name> +31-3 + +> <Family> +J.3 + +> <PC_uM> +1.800000 + +> <TG_uM> +0.900000 + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +31-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 48 0 0 0 0 0 0 0 0999 V2000 + -5.0485 -1.3194 1.5668 N 0 0 0 0 0 0 + -4.6752 -2.5836 1.3884 C 0 0 0 0 0 0 + -3.4135 -2.9948 1.3177 N 0 0 0 0 0 0 + -2.4542 -2.0876 1.4319 C 0 0 0 0 0 0 + -2.7255 -0.7364 1.6307 C 0 0 0 0 0 0 + -4.0802 -0.4063 1.7075 C 0 0 0 0 0 0 + -1.1998 -2.5383 1.3544 N 0 0 0 0 0 0 + -0.1590 -1.6689 1.4750 C 0 0 0 0 0 0 + -0.3323 -0.3054 1.6794 C 0 0 0 0 0 0 + -1.6415 0.1656 1.7395 C 0 0 0 0 0 0 + -4.5227 0.8940 1.8677 N 0 0 0 0 0 0 + -5.6585 -3.5185 1.2818 N 0 0 0 0 0 0 + 1.2253 -2.2684 1.4636 C 0 0 0 0 0 0 + 2.3389 -1.2197 1.3359 C 0 0 0 0 0 0 + 2.0632 -0.0778 2.2176 N 0 0 0 0 0 0 + 0.8515 0.6259 1.7744 C 0 0 0 0 0 0 + 3.2122 0.8175 2.4238 C 0 0 0 0 0 0 + 3.9022 1.3710 1.1935 C 0 0 0 0 0 0 + 3.4091 2.4990 0.5290 C 0 0 0 0 0 0 + 4.0719 3.0092 -0.5907 C 0 0 0 0 0 0 + 5.2452 2.4126 -1.0583 C 0 0 0 0 0 0 + 5.7478 1.2918 -0.3994 C 0 0 0 0 0 0 + 5.0795 0.7750 0.7164 C 0 0 0 0 0 0 + 5.7976 3.0188 -2.1521 O 0 0 0 0 0 0 + 7.0271 2.4803 -2.6327 C 0 0 0 0 0 0 + -1.8259 1.2298 1.8770 H 0 0 0 0 0 0 + -4.0150 1.5080 2.4960 H 0 0 0 0 0 0 + -5.5347 0.9982 1.9047 H 0 0 0 0 0 0 + -5.4188 -4.4927 1.1767 H 0 0 0 0 0 0 + -6.6230 -3.2346 1.3770 H 0 0 0 0 0 0 + 1.3060 -2.9905 0.6436 H 0 0 0 0 0 0 + 1.3543 -2.8201 2.4039 H 0 0 0 0 0 0 + 2.4194 -0.8949 0.2901 H 0 0 0 0 0 0 + 3.2869 -1.7003 1.6037 H 0 0 0 0 0 0 + 0.6127 1.4154 2.4984 H 0 0 0 0 0 0 + 0.9878 1.0886 0.7893 H 0 0 0 0 0 0 + 3.9561 0.2770 3.0250 H 0 0 0 0 0 0 + 2.9175 1.6568 3.0676 H 0 0 0 0 0 0 + 2.5082 2.9991 0.8798 H 0 0 0 0 0 0 + 3.6671 3.8854 -1.0957 H 0 0 0 0 0 0 + 6.6573 0.7925 -0.7214 H 0 0 0 0 0 0 + 5.4947 -0.0973 1.2215 H 0 0 0 0 0 0 + 7.3386 3.0861 -3.4889 H 0 0 0 0 0 0 + 6.8975 1.4507 -2.9820 H 0 0 0 0 0 0 + 7.8129 2.5485 -1.8730 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +31-5 + +> <Family> +J.3 + +> <PC_uM> +>15 + +> <TG_uM> +2.900000 + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +31-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 52 0 0 0 0 0 0 0 0999 V2000 + -5.8838 -1.8153 1.8411 N 0 0 0 0 0 0 + -5.3918 -3.0482 1.9332 C 0 0 0 0 0 0 + -4.0958 -3.3442 1.9865 N 0 0 0 0 0 0 + -3.2241 -2.3460 1.9306 C 0 0 0 0 0 0 + -3.6250 -1.0155 1.8293 C 0 0 0 0 0 0 + -5.0046 -0.8058 1.8061 C 0 0 0 0 0 0 + -1.9289 -2.6750 1.9764 N 0 0 0 0 0 0 + -0.9794 -1.7004 1.9105 C 0 0 0 0 0 0 + -1.2868 -0.3494 1.8106 C 0 0 0 0 0 0 + -2.6348 -0.0093 1.7566 C 0 0 0 0 0 0 + -5.5601 0.4536 1.6756 N 0 0 0 0 0 0 + -6.2833 -4.0776 1.9704 N 0 0 0 0 0 0 + 0.4570 -2.1419 2.0382 C 0 0 0 0 0 0 + 1.4669 -1.0454 1.6742 C 0 0 0 0 0 0 + 1.0623 0.2353 2.2657 N 0 0 0 0 0 0 + -0.2068 0.6961 1.6952 C 0 0 0 0 0 0 + 2.1145 1.2609 2.2848 C 0 0 0 0 0 0 + 2.9583 1.4335 1.0369 C 0 0 0 0 0 0 + 2.4294 1.9658 -0.1480 C 0 0 0 0 0 0 + 3.2198 2.1085 -1.2935 C 0 0 0 0 0 0 + 4.5724 1.7762 -1.2363 C 0 0 0 0 0 0 + 5.1306 1.2707 -0.0571 C 0 0 0 0 0 0 + 4.3229 1.0886 1.0673 C 0 0 0 0 0 0 + 6.4716 1.0030 -0.1335 O 0 0 0 0 0 0 + 7.0950 0.4715 1.0357 C 0 0 0 0 0 0 + 2.5623 2.5930 -2.3910 O 0 0 0 0 0 0 + 3.2723 2.5563 -3.6300 C 0 0 0 0 0 0 + -2.9221 1.0355 1.6543 H 0 0 0 0 0 0 + -5.1263 1.2301 2.1629 H 0 0 0 0 0 0 + -6.5764 0.4725 1.6686 H 0 0 0 0 0 0 + -5.9558 -5.0300 2.0176 H 0 0 0 0 0 0 + -7.2715 -3.8807 1.9073 H 0 0 0 0 0 0 + 0.6287 -3.0195 1.4017 H 0 0 0 0 0 0 + 0.6174 -2.4514 3.0788 H 0 0 0 0 0 0 + 1.5395 -0.9638 0.5811 H 0 0 0 0 0 0 + 2.4525 -1.3556 2.0459 H 0 0 0 0 0 0 + -0.5348 1.5954 2.2309 H 0 0 0 0 0 0 + -0.1104 0.9494 0.6337 H 0 0 0 0 0 0 + 2.7804 1.0028 3.1184 H 0 0 0 0 0 0 + 1.7013 2.2372 2.5668 H 0 0 0 0 0 0 + 1.3901 2.2820 -0.1896 H 0 0 0 0 0 0 + 5.2252 1.9144 -2.0936 H 0 0 0 0 0 0 + 4.7367 0.6919 1.9934 H 0 0 0 0 0 0 + 8.1570 0.3303 0.8100 H 0 0 0 0 0 0 + 6.6758 -0.5078 1.2936 H 0 0 0 0 0 0 + 7.0239 1.1688 1.8772 H 0 0 0 0 0 0 + 2.5735 2.8309 -4.4257 H 0 0 0 0 0 0 + 3.6436 1.5498 -3.8500 H 0 0 0 0 0 0 + 4.0854 3.2890 -3.6321 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 41 1 0 0 0 + 20 21 2 0 0 0 + 20 26 1 0 0 0 + 21 22 1 0 0 0 + 21 42 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 43 1 0 0 0 + 24 25 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 +M END +> <Name> +31-6 + +> <Family> +J.3 + +> <PC_uM> +14.000000 + +> <TG_uM> +2.700000 + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +31-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -4.7188 -0.9866 0.8200 N 0 0 0 0 0 0 + -4.4444 -2.2850 0.7172 C 0 0 0 0 0 0 + -3.2219 -2.8061 0.7642 N 0 0 0 0 0 0 + -2.1982 -1.9791 0.9145 C 0 0 0 0 0 0 + -2.3656 -0.6032 1.0346 C 0 0 0 0 0 0 + -3.6863 -0.1540 0.9976 C 0 0 0 0 0 0 + -0.9833 -2.5339 0.9407 N 0 0 0 0 0 0 + 0.1182 -1.7452 1.0755 C 0 0 0 0 0 0 + 0.0499 -0.3645 1.2078 C 0 0 0 0 0 0 + -1.2182 0.2111 1.1758 C 0 0 0 0 0 0 + -4.0134 1.1882 1.0715 N 0 0 0 0 0 0 + -5.4906 -3.1396 0.5511 N 0 0 0 0 0 0 + 1.4501 -2.4468 1.1389 C 0 0 0 0 0 0 + 2.6157 -1.5076 0.8145 C 0 0 0 0 0 0 + 2.4958 -0.2821 1.6004 N 0 0 0 0 0 0 + 1.2871 0.4929 1.3220 C 0 0 0 0 0 0 + 3.7238 0.5080 1.7514 C 0 0 0 0 0 0 + 4.4282 1.1407 0.5590 C 0 0 0 0 0 0 + 3.9143 1.1468 -0.7483 C 0 0 0 0 0 0 + 4.6060 1.7533 -1.8042 C 0 0 0 0 0 0 + 5.8272 2.3728 -1.5722 C 0 0 0 0 0 0 + 6.3638 2.3954 -0.2923 C 0 0 0 0 0 0 + 5.6704 1.7885 0.7613 C 0 0 0 0 0 0 + 6.6729 3.1172 -2.8727 Cl 0 0 0 0 0 0 + 6.4095 1.8792 2.3280 Cl 0 0 0 0 0 0 + -1.3197 1.2919 1.2541 H 0 0 0 0 0 0 + -3.4914 1.7802 1.7097 H 0 0 0 0 0 0 + -5.0076 1.3927 1.0272 H 0 0 0 0 0 0 + -5.3217 -4.1312 0.4682 H 0 0 0 0 0 0 + -6.4312 -2.7756 0.5105 H 0 0 0 0 0 0 + 1.4565 -3.2912 0.4401 H 0 0 0 0 0 0 + 1.5710 -2.8523 2.1512 H 0 0 0 0 0 0 + 2.6246 -1.3040 -0.2610 H 0 0 0 0 0 0 + 3.5497 -2.0315 1.0515 H 0 0 0 0 0 0 + 1.1304 1.2026 2.1440 H 0 0 0 0 0 0 + 1.3735 1.0719 0.3980 H 0 0 0 0 0 0 + 4.4471 -0.1545 2.2452 H 0 0 0 0 0 0 + 3.5122 1.3094 2.4721 H 0 0 0 0 0 0 + 2.9635 0.6843 -0.9920 H 0 0 0 0 0 0 + 4.1766 1.7349 -2.8039 H 0 0 0 0 0 0 + 7.3173 2.8848 -0.1108 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 41 1 0 0 0 + 23 25 1 0 0 0 +M END +> <Name> +31-7 + +> <Family> +J.3 + +> <PC_uM> +4.000000 + +> <TG_uM> +2.100000 + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +31-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -4.8616 -0.8227 0.8501 N 0 0 0 0 0 0 + -4.6819 -2.1228 0.6282 C 0 0 0 0 0 0 + -3.4992 -2.7303 0.6063 N 0 0 0 0 0 0 + -2.4174 -1.9939 0.8107 C 0 0 0 0 0 0 + -2.4846 -0.6258 1.0562 C 0 0 0 0 0 0 + -3.7701 -0.0835 1.0818 C 0 0 0 0 0 0 + -1.2455 -2.6332 0.7639 N 0 0 0 0 0 0 + -0.0893 -1.9393 0.9493 C 0 0 0 0 0 0 + -0.0585 -0.5755 1.2098 C 0 0 0 0 0 0 + -1.2805 0.0901 1.2491 C 0 0 0 0 0 0 + -3.9998 1.2664 1.2790 N 0 0 0 0 0 0 + -5.7881 -2.8840 0.4064 N 0 0 0 0 0 0 + 1.1913 -2.7338 0.9230 C 0 0 0 0 0 0 + 2.4323 -1.8471 0.7673 C 0 0 0 0 0 0 + 2.3617 -0.7206 1.7065 N 0 0 0 0 0 0 + 1.2450 0.1701 1.3595 C 0 0 0 0 0 0 + 3.6395 -0.0104 1.8810 C 0 0 0 0 0 0 + 4.1987 0.7090 0.6701 C 0 0 0 0 0 0 + 5.0193 0.0390 -0.2482 C 0 0 0 0 0 0 + 5.5309 0.7055 -1.3648 C 0 0 0 0 0 0 + 5.2338 2.0537 -1.5772 C 0 0 0 0 0 0 + 4.4239 2.7373 -0.6651 C 0 0 0 0 0 0 + 3.9130 2.0673 0.4525 C 0 0 0 0 0 0 + 5.8972 2.8171 -2.9794 Cl 0 0 0 0 0 0 + 4.0152 4.4064 -0.8602 Cl 0 0 0 0 0 0 + -1.3028 1.1644 1.4226 H 0 0 0 0 0 0 + -3.4296 1.7611 1.9575 H 0 0 0 0 0 0 + -4.9774 1.5432 1.2703 H 0 0 0 0 0 0 + -5.6911 -3.8738 0.2340 H 0 0 0 0 0 0 + -6.7010 -2.4532 0.4162 H 0 0 0 0 0 0 + 1.1566 -3.4611 0.1037 H 0 0 0 0 0 0 + 1.2572 -3.2949 1.8636 H 0 0 0 0 0 0 + 2.5060 -1.4931 -0.2693 H 0 0 0 0 0 0 + 3.3157 -2.4654 0.9673 H 0 0 0 0 0 0 + 1.1288 0.9193 2.1522 H 0 0 0 0 0 0 + 1.4273 0.6944 0.4136 H 0 0 0 0 0 0 + 4.3944 -0.7189 2.2483 H 0 0 0 0 0 0 + 3.5324 0.7107 2.7027 H 0 0 0 0 0 0 + 5.2694 -1.0112 -0.1006 H 0 0 0 0 0 0 + 6.1629 0.1623 -2.0642 H 0 0 0 0 0 0 + 3.2862 2.6062 1.1616 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 25 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +31-8 + +> <Family> +J.3 + +> <PC_uM> +5.000000 + +> <TG_uM> +5.100000 + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +31-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 47 0 0 0 0 0 0 0 0999 V2000 + -5.3793 0.3922 -3.6927 N 0 0 0 0 0 0 + -5.4200 -0.9298 -3.8413 C 0 0 0 0 0 0 + -4.4765 -1.7678 -3.4220 N 0 0 0 0 0 0 + -3.4130 -1.2565 -2.8207 C 0 0 0 0 0 0 + -3.2633 0.1101 -2.6087 C 0 0 0 0 0 0 + -4.3163 0.9058 -3.0621 C 0 0 0 0 0 0 + -2.4772 -2.1241 -2.4255 N 0 0 0 0 0 0 + -1.3479 -1.6716 -1.8152 C 0 0 0 0 0 0 + -1.1104 -0.3280 -1.5585 C 0 0 0 0 0 0 + -2.0888 0.5740 -1.9708 C 0 0 0 0 0 0 + -4.3014 2.2848 -2.9534 N 0 0 0 0 0 0 + -6.5054 -1.4619 -4.4668 N 0 0 0 0 0 0 + -0.3518 -2.7110 -1.3746 C 0 0 0 0 0 0 + 1.0511 -2.1225 -1.3148 C 0 0 0 0 0 0 + 1.0739 -0.9075 -0.5050 N 0 0 0 0 0 0 + 0.1430 0.1570 -0.8786 C 0 0 0 0 0 0 + 2.0654 -0.7193 0.4389 C 0 0 0 0 0 0 + 2.0149 0.5172 0.9970 O 0 0 0 0 0 0 + 3.0180 0.8220 1.9788 C 0 0 0 0 0 0 + 4.1776 1.5230 1.3173 C 0 0 0 0 0 0 + 4.0190 2.8124 0.7887 C 0 0 0 0 0 0 + 5.0893 3.4609 0.1705 C 0 0 0 0 0 0 + 6.3264 2.8266 0.0717 C 0 0 0 0 0 0 + 6.4939 1.5428 0.5882 C 0 0 0 0 0 0 + 5.4245 0.8924 1.2067 C 0 0 0 0 0 0 + 2.8968 -1.5713 0.7352 O 0 0 0 0 0 0 + -1.9423 1.6394 -1.8025 H 0 0 0 0 0 0 + -3.9286 2.7008 -2.1060 H 0 0 0 0 0 0 + -5.1212 2.7553 -3.3260 H 0 0 0 0 0 0 + -6.5724 -2.4609 -4.5942 H 0 0 0 0 0 0 + -7.2418 -0.8536 -4.7935 H 0 0 0 0 0 0 + -0.3672 -3.5628 -2.0634 H 0 0 0 0 0 0 + -0.6511 -3.0717 -0.3832 H 0 0 0 0 0 0 + 1.4026 -1.8473 -2.3174 H 0 0 0 0 0 0 + 1.7489 -2.8682 -0.9203 H 0 0 0 0 0 0 + -0.1347 0.7245 0.0168 H 0 0 0 0 0 0 + 0.6864 0.8271 -1.5556 H 0 0 0 0 0 0 + 3.3351 -0.0691 2.5335 H 0 0 0 0 0 0 + 2.5633 1.4942 2.7156 H 0 0 0 0 0 0 + 3.0567 3.3192 0.8567 H 0 0 0 0 0 0 + 4.9577 4.4624 -0.2353 H 0 0 0 0 0 0 + 7.1612 3.3325 -0.4103 H 0 0 0 0 0 0 + 7.4595 1.0461 0.5087 H 0 0 0 0 0 0 + 5.5714 -0.1128 1.6009 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 16 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 36 1 0 0 0 + 16 37 1 0 0 0 + 17 18 1 0 0 0 + 17 26 2 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 40 1 0 0 0 + 22 23 2 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 24 25 2 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +31-9 + +> <Family> +J.3 + +> <PC_uM> +>15 + +> <TG_uM> +22.000000 + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +23-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -3.5939 -1.0292 -4.6744 N 0 0 0 0 0 0 + -3.2264 -2.2992 -4.4960 C 0 0 0 0 0 0 + -2.3920 -2.7146 -3.5461 N 0 0 0 0 0 0 + -1.9141 -1.7813 -2.7073 C 0 0 0 0 0 0 + -2.2738 -0.4410 -2.7754 C 0 0 0 0 0 0 + -3.1133 -0.1082 -3.8223 C 0 0 0 0 0 0 + -0.9723 -2.1851 -1.7573 N 0 0 0 0 0 0 + -0.2760 -1.2988 -0.9868 C 0 0 0 0 0 0 + -0.5556 0.0159 -0.9350 C 0 0 0 0 0 0 + -1.7636 0.5399 -1.7280 C 0 0 0 0 0 0 + 0.9676 0.4536 0.9697 N 0 0 0 0 0 0 + 2.3564 0.0948 0.8544 C 0 0 0 0 0 0 + 2.9010 -0.9139 1.6655 C 0 0 0 0 0 0 + 4.2381 -1.2969 1.5425 C 0 0 0 0 0 0 + 5.0819 -0.6361 0.6517 C 0 0 0 0 0 0 + 4.5680 0.3608 -0.1862 C 0 0 0 0 0 0 + 3.2105 0.7083 -0.0843 C 0 0 0 0 0 0 + -3.5169 1.1973 -4.0637 N 0 0 0 0 0 0 + -3.7327 -3.2344 -5.3469 N 0 0 0 0 0 0 + -2.9032 0.8732 -0.7487 C 0 0 0 0 0 0 + 0.2300 0.2556 2.1420 C 0 0 0 0 0 0 + 0.6325 -0.0938 3.2493 O 0 0 0 0 0 0 + 0.2364 1.0495 -0.1545 C 0 0 0 0 0 0 + 5.4657 0.9302 -1.0543 O 0 0 0 0 0 0 + 5.0122 2.0309 -1.8393 C 0 0 0 0 0 0 + 6.4017 -1.0040 0.5511 O 0 0 0 0 0 0 + 7.1808 -0.2888 1.5172 C 0 0 0 0 0 0 + 4.7009 -2.2923 2.3650 O 0 0 0 0 0 0 + 4.7193 -3.5399 1.6617 C 0 0 0 0 0 0 + -0.7128 -3.1678 -1.7615 H 0 0 0 0 0 0 + 0.5452 -1.7583 -0.4433 H 0 0 0 0 0 0 + -1.4428 1.4517 -2.2484 H 0 0 0 0 0 0 + 2.2874 -1.4631 2.3747 H 0 0 0 0 0 0 + 2.8325 1.4986 -0.7197 H 0 0 0 0 0 0 + -4.1317 1.5941 -3.3573 H 0 0 0 0 0 0 + -2.7540 1.8461 -4.2514 H 0 0 0 0 0 0 + -3.4838 -4.2052 -5.2274 H 0 0 0 0 0 0 + -4.3754 -2.9547 -6.0730 H 0 0 0 0 0 0 + -2.6074 1.6437 -0.0297 H 0 0 0 0 0 0 + -3.2106 -0.0127 -0.1791 H 0 0 0 0 0 0 + -3.7922 1.2500 -1.2627 H 0 0 0 0 0 0 + -0.8419 0.4783 1.9950 H 0 0 0 0 0 0 + -0.4482 1.7905 0.2736 H 0 0 0 0 0 0 + 0.8764 1.6079 -0.8384 H 0 0 0 0 0 0 + 5.8604 2.3872 -2.4321 H 0 0 0 0 0 0 + 4.6792 2.8578 -1.2030 H 0 0 0 0 0 0 + 4.2258 1.7194 -2.5345 H 0 0 0 0 0 0 + 8.2235 -0.5953 1.3938 H 0 0 0 0 0 0 + 6.8734 -0.5351 2.5392 H 0 0 0 0 0 0 + 7.1211 0.7923 1.3509 H 0 0 0 0 0 0 + 4.9605 -4.3247 2.3844 H 0 0 0 0 0 0 + 5.4924 -3.5438 0.8864 H 0 0 0 0 0 0 + 3.7401 -3.7682 1.2254 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 30 1 0 0 0 + 8 9 2 0 0 0 + 8 31 1 0 0 0 + 9 10 1 0 0 0 + 9 23 1 0 0 0 + 10 20 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 21 1 0 0 0 + 11 23 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 24 1 0 0 0 + 17 34 1 0 0 0 + 18 35 1 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 2 0 0 0 + 21 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 24 25 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 26 27 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 + 28 29 1 0 0 0 + 29 51 1 0 0 0 + 29 52 1 0 0 0 + 29 53 1 0 0 0 +M END +> <Name> +23-7 + +> <Family> +K + +> <PC_uM> +>2.6 + +> <TG_uM> +N/A + +> <RL_uM> +>2.6 + +> <set> +1 + +$$$$ +23-8b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 55 57 0 0 0 0 0 0 0 0999 V2000 + -4.0426 -0.1280 1.8034 N 0 0 0 0 0 0 + -4.6812 -1.2956 1.8708 C 0 0 0 0 0 0 + -4.1032 -2.4756 1.6732 N 0 0 0 0 0 0 + -2.7849 -2.4761 1.4304 C 0 0 0 0 0 0 + -2.0032 -1.3296 1.4598 C 0 0 0 0 0 0 + -2.7167 -0.1482 1.5927 C 0 0 0 0 0 0 + -2.2390 -3.6973 1.0932 N 0 0 0 0 0 0 + -1.0293 -3.6891 0.2993 C 0 0 0 0 0 0 + 0.0262 -2.8631 1.0310 C 0 0 0 0 0 0 + -0.4903 -1.4105 1.2869 C 0 0 0 0 0 0 + 1.5727 -2.2350 -0.9136 N 0 0 0 0 0 0 + 2.1331 -0.9131 -0.9328 C 0 0 0 0 0 0 + 1.6550 0.0429 -1.8402 C 0 0 0 0 0 0 + 2.1435 1.3498 -1.8224 C 0 0 0 0 0 0 + 3.1757 1.7069 -0.9541 C 0 0 0 0 0 0 + 3.6778 0.7714 -0.0410 C 0 0 0 0 0 0 + 3.1473 -0.5279 -0.0343 C 0 0 0 0 0 0 + -2.1597 1.0932 1.3825 N 0 0 0 0 0 0 + -6.0170 -1.2776 2.1345 N 0 0 0 0 0 0 + 0.2443 -0.8623 2.5260 C 0 0 0 0 0 0 + 1.1787 -2.8752 -2.0909 C 0 0 0 0 0 0 + 1.2680 -2.4648 -3.2462 O 0 0 0 0 0 0 + 1.4228 -2.9631 0.3581 C 0 0 0 0 0 0 + 4.6728 1.2241 0.7879 O 0 0 0 0 0 0 + 5.3222 0.2655 1.6193 C 0 0 0 0 0 0 + 3.6659 2.9901 -0.9499 O 0 0 0 0 0 0 + 4.6939 3.1213 -1.9377 C 0 0 0 0 0 0 + 1.6003 2.2480 -2.7056 O 0 0 0 0 0 0 + 0.6352 3.0664 -2.0337 C 0 0 0 0 0 0 + -2.8796 -4.4847 1.0292 H 0 0 0 0 0 0 + -1.2417 -3.2827 -0.6964 H 0 0 0 0 0 0 + -0.6877 -4.7215 0.1662 H 0 0 0 0 0 0 + 0.1443 -3.3493 2.0133 H 0 0 0 0 0 0 + -0.2522 -0.7870 0.4191 H 0 0 0 0 0 0 + 0.8506 -0.1941 -2.5314 H 0 0 0 0 0 0 + 3.5644 -1.2633 0.6450 H 0 0 0 0 0 0 + -1.1908 1.2852 1.5907 H 0 0 0 0 0 0 + -2.7920 1.8797 1.4921 H 0 0 0 0 0 0 + -6.5293 -2.1456 2.1756 H 0 0 0 0 0 0 + -6.4887 -0.3964 2.2730 H 0 0 0 0 0 0 + 1.3291 -0.9036 2.3935 H 0 0 0 0 0 0 + -0.0066 -1.4461 3.4198 H 0 0 0 0 0 0 + -0.0065 0.1771 2.7462 H 0 0 0 0 0 0 + 0.7731 -3.8827 -1.8968 H 0 0 0 0 0 0 + 1.6324 -4.0223 0.1561 H 0 0 0 0 0 0 + 2.1833 -2.6563 1.0785 H 0 0 0 0 0 0 + 6.1139 0.7848 2.1682 H 0 0 0 0 0 0 + 5.7932 -0.5188 1.0180 H 0 0 0 0 0 0 + 4.6272 -0.1549 2.3531 H 0 0 0 0 0 0 + 5.1883 4.0846 -1.7786 H 0 0 0 0 0 0 + 4.2653 3.1203 -2.9454 H 0 0 0 0 0 0 + 5.4503 2.3335 -1.8439 H 0 0 0 0 0 0 + 0.0314 3.5638 -2.7981 H 0 0 0 0 0 0 + 1.1345 3.8367 -1.4378 H 0 0 0 0 0 0 + -0.0363 2.4722 -1.4023 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 30 1 0 0 0 + 8 9 1 0 0 0 + 8 31 1 0 0 0 + 8 32 1 0 0 0 + 9 10 1 0 0 0 + 9 23 1 0 0 0 + 9 33 1 0 0 0 + 10 20 1 0 0 0 + 10 34 1 0 0 0 + 11 12 1 0 0 0 + 11 21 1 0 0 0 + 11 23 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 24 1 0 0 0 + 17 36 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 2 0 0 0 + 21 44 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 24 25 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 26 27 1 0 0 0 + 27 50 1 0 0 0 + 27 51 1 0 0 0 + 27 52 1 0 0 0 + 28 29 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 29 55 1 0 0 0 +M END +> <Name> +23-8b + +> <Family> +L + +> <PC_uM> +>1.2 + +> <TG_uM> +N/A + +> <RL_uM> +>1.2 + +> <set> +2 + +$$$$ +23-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -5.0763 -1.5658 1.2828 N 0 0 0 0 0 0 + -5.1762 -2.7350 0.6548 C 0 0 0 0 0 0 + -4.1371 -3.4381 0.2134 N 0 0 0 0 0 0 + -2.9136 -2.9436 0.4522 C 0 0 0 0 0 0 + -2.6937 -1.7793 1.1739 C 0 0 0 0 0 0 + -3.8450 -1.0818 1.5079 C 0 0 0 0 0 0 + -1.8686 -3.6598 -0.0882 N 0 0 0 0 0 0 + -0.6087 -2.9828 -0.3057 C 0 0 0 0 0 0 + -0.1833 -2.3003 0.9925 C 0 0 0 0 0 0 + -1.2793 -1.3103 1.4973 C 0 0 0 0 0 0 + 1.2690 -0.5972 -0.1258 N 0 0 0 0 0 0 + 2.4187 0.0972 -0.4600 C 0 0 0 0 0 0 + 2.3314 1.1175 -1.4166 C 0 0 0 0 0 0 + 3.4589 1.8499 -1.7882 C 0 0 0 0 0 0 + 4.7080 1.5413 -1.2476 C 0 0 0 0 0 0 + 4.8237 0.5415 -0.2733 C 0 0 0 0 0 0 + 3.6770 -0.1730 0.1054 C 0 0 0 0 0 0 + -3.8175 0.1491 2.1283 N 0 0 0 0 0 0 + -6.4231 -3.2351 0.4345 N 0 0 0 0 0 0 + -1.0805 -1.1001 3.0114 C 0 0 0 0 0 0 + 1.2183 -1.6761 0.8519 C 0 0 0 0 0 0 + 6.0820 0.3408 0.2352 O 0 0 0 0 0 0 + 6.2303 -0.6640 1.2357 C 0 0 0 0 0 0 + 5.8114 2.2706 -1.6224 O 0 0 0 0 0 0 + 6.4379 1.6547 -2.7532 C 0 0 0 0 0 0 + 3.3289 2.8247 -2.7440 O 0 0 0 0 0 0 + 3.0353 4.0799 -2.1202 C 0 0 0 0 0 0 + -2.1080 -4.4716 -0.6515 H 0 0 0 0 0 0 + -0.7134 -2.2637 -1.1270 H 0 0 0 0 0 0 + 0.1402 -3.7210 -0.6137 H 0 0 0 0 0 0 + -0.0899 -3.0992 1.7451 H 0 0 0 0 0 0 + -1.1488 -0.3458 0.9914 H 0 0 0 0 0 0 + 0.4000 -0.3060 -0.5708 H 0 0 0 0 0 0 + 1.3740 1.3515 -1.8784 H 0 0 0 0 0 0 + 3.7531 -0.9569 0.8521 H 0 0 0 0 0 0 + -3.1050 0.8163 1.8526 H 0 0 0 0 0 0 + -4.7271 0.5578 2.3202 H 0 0 0 0 0 0 + -6.5306 -4.1157 -0.0466 H 0 0 0 0 0 0 + -7.2312 -2.7198 0.7504 H 0 0 0 0 0 0 + -0.0579 -0.7875 3.2418 H 0 0 0 0 0 0 + -1.2849 -2.0229 3.5667 H 0 0 0 0 0 0 + -1.7340 -0.3249 3.4184 H 0 0 0 0 0 0 + 1.9186 -2.4670 0.5541 H 0 0 0 0 0 0 + 1.5534 -1.3018 1.8251 H 0 0 0 0 0 0 + 7.2834 -0.6847 1.5322 H 0 0 0 0 0 0 + 5.9758 -1.6529 0.8405 H 0 0 0 0 0 0 + 5.6382 -0.4247 2.1251 H 0 0 0 0 0 0 + 7.3160 2.2530 -3.0139 H 0 0 0 0 0 0 + 5.7674 1.6407 -3.6192 H 0 0 0 0 0 0 + 6.7763 0.6400 -2.5166 H 0 0 0 0 0 0 + 2.9540 4.8332 -2.9094 H 0 0 0 0 0 0 + 3.8395 4.3837 -1.4413 H 0 0 0 0 0 0 + 2.0790 4.0407 -1.5873 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 19 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 18 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 9 21 1 0 0 0 + 9 31 1 0 0 0 + 10 20 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 21 1 0 0 0 + 11 33 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 24 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 35 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 43 1 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 24 25 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 27 1 0 0 0 + 27 51 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 +M END +> <Name> +23-8 + +> <Family> +L + +> <PC_uM> +>3700 + +> <TG_uM> +N/A + +> <RL_uM> +3700.000000 + +> <set> +1 + +$$$$ +28-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -5.2828 -1.9749 1.7643 N 0 0 0 0 0 0 + -5.1035 -3.2822 1.9587 C 0 0 0 0 0 0 + -3.9219 -3.8978 1.9171 N 0 0 0 0 0 0 + -2.8434 -3.1408 1.6738 C 0 0 0 0 0 0 + -2.9249 -1.7711 1.4827 C 0 0 0 0 0 0 + -4.1975 -1.2325 1.5044 C 0 0 0 0 0 0 + -1.6315 -3.7930 1.6463 N 0 0 0 0 0 0 + -0.4356 -3.1229 1.1758 C 0 0 0 0 0 0 + -0.4150 -1.6815 1.6944 C 0 0 0 0 0 0 + -1.6857 -0.9574 1.2146 C 0 0 0 0 0 0 + 0.8776 -0.9225 1.3411 C 0 0 0 0 0 0 + 1.2132 -0.8425 -0.1524 C 0 0 0 0 0 0 + 2.4656 -0.0288 -0.3926 C 0 0 0 0 0 0 + 2.3732 1.3417 -0.6664 C 0 0 0 0 0 0 + 3.5317 2.0904 -0.8620 C 0 0 0 0 0 0 + 4.7870 1.4733 -0.8306 C 0 0 0 0 0 0 + 4.9003 0.1073 -0.5288 C 0 0 0 0 0 0 + 3.7333 -0.6357 -0.3145 C 0 0 0 0 0 0 + -4.4229 0.1178 1.3312 N 0 0 0 0 0 0 + -6.2039 -4.0420 2.2158 N 0 0 0 0 0 0 + 3.4177 3.4249 -1.1550 O 0 0 0 0 0 0 + 3.3789 4.1869 0.0567 C 0 0 0 0 0 0 + 6.1753 -0.3942 -0.4707 O 0 0 0 0 0 0 + 6.3179 -1.7756 -0.1466 C 0 0 0 0 0 0 + 5.9191 2.2314 -1.0213 O 0 0 0 0 0 0 + 6.2572 2.2556 -2.4125 C 0 0 0 0 0 0 + -1.6362 -4.8029 1.7602 H 0 0 0 0 0 0 + -0.4227 -3.1512 0.0803 H 0 0 0 0 0 0 + 0.4443 -3.6702 1.5306 H 0 0 0 0 0 0 + -0.4599 -1.7234 2.7935 H 0 0 0 0 0 0 + -1.7503 0.0084 1.7298 H 0 0 0 0 0 0 + -1.6415 -0.7621 0.1373 H 0 0 0 0 0 0 + 1.7128 -1.4039 1.8677 H 0 0 0 0 0 0 + 0.8089 0.0926 1.7547 H 0 0 0 0 0 0 + 0.3864 -0.3960 -0.7157 H 0 0 0 0 0 0 + 1.3612 -1.8449 -0.5708 H 0 0 0 0 0 0 + 1.4005 1.8268 -0.7239 H 0 0 0 0 0 0 + 3.7773 -1.6979 -0.0842 H 0 0 0 0 0 0 + -3.8552 0.6272 0.6621 H 0 0 0 0 0 0 + -5.3965 0.4052 1.3684 H 0 0 0 0 0 0 + -6.1001 -5.0346 2.3657 H 0 0 0 0 0 0 + -7.1146 -3.6087 2.2508 H 0 0 0 0 0 0 + 3.3297 5.2452 -0.2165 H 0 0 0 0 0 0 + 4.2848 4.0313 0.6529 H 0 0 0 0 0 0 + 2.4868 3.9457 0.6452 H 0 0 0 0 0 0 + 7.3878 -2.0043 -0.1322 H 0 0 0 0 0 0 + 5.8518 -2.4084 -0.9087 H 0 0 0 0 0 0 + 5.9176 -1.9898 0.8498 H 0 0 0 0 0 0 + 7.1667 2.8535 -2.5234 H 0 0 0 0 0 0 + 5.4663 2.7285 -3.0046 H 0 0 0 0 0 0 + 6.4656 1.2483 -2.7892 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 30 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 13 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 25 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 22 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 +M END +> <Name> +28-12 + +> <Family> +L + +> <PC_uM> +61.700000 + +> <TG_uM> +0.470000 + +> <RL_uM> +6.100000 + +> <set> +2 + +$$$$ +28-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -5.3285 -1.3029 1.7740 N 0 0 0 0 0 0 + -5.1660 -2.6034 2.0219 C 0 0 0 0 0 0 + -3.9913 -3.2340 2.0114 N 0 0 0 0 0 0 + -2.9028 -2.5002 1.7417 C 0 0 0 0 0 0 + -2.9673 -1.1388 1.4933 C 0 0 0 0 0 0 + -4.2333 -0.5847 1.4882 C 0 0 0 0 0 0 + -1.6982 -3.1666 1.7465 N 0 0 0 0 0 0 + -0.4927 -2.5315 1.2527 C 0 0 0 0 0 0 + -0.4564 -1.0698 1.7097 C 0 0 0 0 0 0 + -1.7174 -0.3516 1.1962 C 0 0 0 0 0 0 + 0.8451 -0.3407 1.3273 C 0 0 0 0 0 0 + 1.1882 -0.3378 -0.1666 C 0 0 0 0 0 0 + 2.4391 0.4646 -0.4452 C 0 0 0 0 0 0 + 2.3475 1.8071 -0.8231 C 0 0 0 0 0 0 + 3.5011 2.5556 -1.0705 C 0 0 0 0 0 0 + 4.7647 1.9727 -0.9364 C 0 0 0 0 0 0 + 4.8692 0.6217 -0.5470 C 0 0 0 0 0 0 + 3.7069 -0.1207 -0.3040 C 0 0 0 0 0 0 + -4.4421 0.7601 1.2598 N 0 0 0 0 0 0 + -6.2775 -3.3385 2.3030 N 0 0 0 0 0 0 + 6.1462 0.1267 -0.4352 O 0 0 0 0 0 0 + 6.2892 -1.2278 -0.0142 C 0 0 0 0 0 0 + 5.9512 2.6296 -1.1566 O 0 0 0 0 0 0 + 5.8760 3.9951 -1.5605 C 0 0 0 0 0 0 + -1.7146 -4.1705 1.9028 H 0 0 0 0 0 0 + -0.4763 -2.6080 0.1595 H 0 0 0 0 0 0 + 0.3798 -3.0734 1.6338 H 0 0 0 0 0 0 + -0.5041 -1.0644 2.8094 H 0 0 0 0 0 0 + -1.7718 0.6353 1.6709 H 0 0 0 0 0 0 + -1.6683 -0.2012 0.1120 H 0 0 0 0 0 0 + 1.6730 -0.8039 1.8806 H 0 0 0 0 0 0 + 0.7845 0.6939 1.6909 H 0 0 0 0 0 0 + 0.3629 0.0748 -0.7570 H 0 0 0 0 0 0 + 1.3414 -1.3605 -0.5307 H 0 0 0 0 0 0 + 1.3739 2.2849 -0.9297 H 0 0 0 0 0 0 + 3.3730 3.5937 -1.3654 H 0 0 0 0 0 0 + 3.7569 -1.1641 -0.0019 H 0 0 0 0 0 0 + -3.8681 1.2346 0.5707 H 0 0 0 0 0 0 + -5.4124 1.0600 1.2831 H 0 0 0 0 0 0 + -6.1890 -4.3260 2.4916 H 0 0 0 0 0 0 + -7.1822 -2.8912 2.3160 H 0 0 0 0 0 0 + 7.3598 -1.4492 0.0337 H 0 0 0 0 0 0 + 5.8394 -1.9150 -0.7381 H 0 0 0 0 0 0 + 5.8736 -1.3749 0.9880 H 0 0 0 0 0 0 + 6.8995 4.3578 -1.6969 H 0 0 0 0 0 0 + 5.4050 4.6090 -0.7858 H 0 0 0 0 0 0 + 5.3570 4.0939 -2.5196 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 20 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 19 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 9 28 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 13 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 +M END +> <Name> +28-13 + +> <Family> +L + +> <PC_uM> +7.700000 + +> <TG_uM> +1.100000 + +> <RL_uM> +2.100000 + +> <set> +0 + +$$$$ +32-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -1.7180 -0.4645 3.8278 N 0 0 0 0 0 0 + -1.4334 -1.7665 3.7765 C 0 0 0 0 0 0 + -0.2945 -2.2687 3.3010 N 0 0 0 0 0 0 + 0.6173 -1.3894 2.8265 C 0 0 0 0 0 0 + 0.4057 -0.0218 2.8214 C 0 0 0 0 0 0 + -0.7910 0.3967 3.3765 C 0 0 0 0 0 0 + 1.8690 -1.9815 2.2381 C 0 0 0 0 0 0 + 2.9542 -0.9427 1.9392 C 0 0 0 0 0 0 + 2.4687 0.3434 1.4407 N 0 0 0 0 0 0 + 1.4466 0.9324 2.3114 C 0 0 0 0 0 0 + 2.2252 0.4408 -0.0044 C 0 0 0 0 0 0 + 1.1131 -0.3970 -0.6084 C 0 0 0 0 0 0 + -1.1457 1.7294 3.4350 N 0 0 0 0 0 0 + -2.3644 -2.6414 4.2450 N 0 0 0 0 0 0 + -0.2185 0.0652 -0.5273 C 0 0 0 0 0 0 + -1.2713 -0.6707 -1.0699 C 0 0 0 0 0 0 + -0.9923 -1.8671 -1.7263 C 0 0 0 0 0 0 + 0.3206 -2.3338 -1.8341 C 0 0 0 0 0 0 + 1.3787 -1.6071 -1.2816 C 0 0 0 0 0 0 + 2.6925 -1.9923 -1.3398 O 0 0 0 0 0 0 + 2.9935 -3.2024 -2.0319 C 0 0 0 0 0 0 + -2.5942 -0.3276 -1.0364 O 0 0 0 0 0 0 + -2.9441 0.7987 -0.2335 C 0 0 0 0 0 0 + 1.5940 -2.5196 1.3265 H 0 0 0 0 0 0 + 2.2727 -2.7257 2.9351 H 0 0 0 0 0 0 + 3.7099 -1.3683 1.2678 H 0 0 0 0 0 0 + 3.4939 -0.7412 2.8752 H 0 0 0 0 0 0 + 1.9615 1.3460 3.1888 H 0 0 0 0 0 0 + 0.9808 1.7887 1.8098 H 0 0 0 0 0 0 + 3.1687 0.2357 -0.5266 H 0 0 0 0 0 0 + 2.0301 1.4925 -0.2579 H 0 0 0 0 0 0 + -0.4380 2.4187 3.6652 H 0 0 0 0 0 0 + -2.0537 1.9118 3.8526 H 0 0 0 0 0 0 + -2.1741 -3.6318 4.2241 H 0 0 0 0 0 0 + -3.2348 -2.2926 4.6173 H 0 0 0 0 0 0 + -0.4047 1.0163 -0.0355 H 0 0 0 0 0 0 + -1.8017 -2.4506 -2.1624 H 0 0 0 0 0 0 + 0.4762 -3.2734 -2.3573 H 0 0 0 0 0 0 + 4.0772 -3.3482 -1.9894 H 0 0 0 0 0 0 + 2.7068 -3.1339 -3.0864 H 0 0 0 0 0 0 + 2.5223 -4.0620 -1.5442 H 0 0 0 0 0 0 + -4.0338 0.8955 -0.2536 H 0 0 0 0 0 0 + -2.5189 1.7198 -0.6448 H 0 0 0 0 0 0 + -2.6422 0.6505 0.8078 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 14 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 13 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 1 0 0 0 + 8 26 1 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 15 2 0 0 0 + 12 19 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 36 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 38 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 39 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 23 42 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 +M END +> <Name> +32-8 + +> <Family> +M + +> <PC_uM> +3.300000 + +> <TG_uM> +0.300000 + +> <RL_uM> +1.400000 + +> <set> +2 + +$$$$ +32-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -1.6723 0.8769 3.8173 N 0 0 0 0 0 0 + -1.4952 -0.4377 3.9557 C 0 0 0 0 0 0 + -0.4048 -1.0944 3.5617 N 0 0 0 0 0 0 + 0.5726 -0.3695 2.9710 C 0 0 0 0 0 0 + 0.4734 0.9957 2.7684 C 0 0 0 0 0 0 + -0.6817 1.5858 3.2511 C 0 0 0 0 0 0 + 1.7676 -1.1409 2.4812 C 0 0 0 0 0 0 + 2.9292 -0.2506 2.0290 C 0 0 0 0 0 0 + 2.5455 0.9883 1.3535 N 0 0 0 0 0 0 + 1.5861 1.7781 2.1328 C 0 0 0 0 0 0 + 2.2934 0.9073 -0.0885 C 0 0 0 0 0 0 + 1.0988 0.1029 -0.5569 C 0 0 0 0 0 0 + -0.9273 2.9372 3.1154 N 0 0 0 0 0 0 + -2.4904 -1.1574 4.5410 N 0 0 0 0 0 0 + -0.1888 0.6682 -0.5656 C 0 0 0 0 0 0 + -1.2930 -0.0714 -0.9941 C 0 0 0 0 0 0 + -1.0909 -1.3816 -1.4589 C 0 0 0 0 0 0 + 0.1840 -1.9719 -1.4534 C 0 0 0 0 0 0 + 1.2729 -1.2167 -1.0129 C 0 0 0 0 0 0 + -2.5854 0.3866 -1.0139 O 0 0 0 0 0 0 + -2.8390 1.6409 -0.3844 C 0 0 0 0 0 0 + 0.2523 -3.2692 -1.8924 O 0 0 0 0 0 0 + 1.5266 -3.9073 -1.8455 C 0 0 0 0 0 0 + -2.1780 -2.1286 -1.8630 O 0 0 0 0 0 0 + -2.3895 -1.9533 -3.2685 C 0 0 0 0 0 0 + 1.4418 -1.7865 1.6605 H 0 0 0 0 0 0 + 2.1180 -1.8022 3.2830 H 0 0 0 0 0 0 + 3.6322 -0.8317 1.4195 H 0 0 0 0 0 0 + 3.5016 0.0350 2.9226 H 0 0 0 0 0 0 + 2.1430 2.2647 2.9447 H 0 0 0 0 0 0 + 1.1890 2.5928 1.5156 H 0 0 0 0 0 0 + 3.1964 0.5148 -0.5756 H 0 0 0 0 0 0 + 2.2043 1.9241 -0.4953 H 0 0 0 0 0 0 + -0.1657 3.5933 3.2518 H 0 0 0 0 0 0 + -1.8158 3.2490 3.4974 H 0 0 0 0 0 0 + -2.3819 -2.1532 4.6612 H 0 0 0 0 0 0 + -3.3276 -0.6892 4.8541 H 0 0 0 0 0 0 + -0.3014 1.6967 -0.2325 H 0 0 0 0 0 0 + 2.2779 -1.6322 -1.0051 H 0 0 0 0 0 0 + -2.5360 1.6244 0.6670 H 0 0 0 0 0 0 + -3.9185 1.8165 -0.4172 H 0 0 0 0 0 0 + -2.3525 2.4572 -0.9278 H 0 0 0 0 0 0 + 1.3970 -4.9343 -2.2003 H 0 0 0 0 0 0 + 1.9068 -3.9541 -0.8196 H 0 0 0 0 0 0 + 2.2387 -3.4112 -2.5129 H 0 0 0 0 0 0 + -2.6090 -0.9078 -3.5104 H 0 0 0 0 0 0 + -3.2573 -2.5562 -3.5518 H 0 0 0 0 0 0 + -1.5284 -2.3050 -3.8469 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 14 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 13 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 15 2 0 0 0 + 12 19 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 38 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 24 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 +M END +> <Name> +32-9 + +> <Family> +M + +> <PC_uM> +6.900000 + +> <TG_uM> +0.200000 + +> <RL_uM> +2.200000 + +> <set> +1 + +$$$$ +32-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -1.7321 0.6124 3.7031 N 0 0 0 0 0 0 + -1.6082 -0.7135 3.7771 C 0 0 0 0 0 0 + -0.5375 -1.3922 3.3660 N 0 0 0 0 0 0 + 0.4766 -0.6774 2.8280 C 0 0 0 0 0 0 + 0.4308 0.6990 2.6884 C 0 0 0 0 0 0 + -0.7071 1.3093 3.1858 C 0 0 0 0 0 0 + 1.6530 -1.4682 2.3232 C 0 0 0 0 0 0 + 2.8567 -0.5946 1.9588 C 0 0 0 0 0 0 + 2.5245 0.6720 1.3098 N 0 0 0 0 0 0 + 1.5790 1.4677 2.0997 C 0 0 0 0 0 0 + 2.3147 0.6510 -0.1436 C 0 0 0 0 0 0 + 1.1124 -0.0975 -0.6918 C 0 0 0 0 0 0 + -0.8983 2.6744 3.1133 N 0 0 0 0 0 0 + -2.6399 -1.4222 4.3101 N 0 0 0 0 0 0 + -0.1473 0.5483 -0.6518 C 0 0 0 0 0 0 + -1.3077 -0.0596 -1.1403 C 0 0 0 0 0 0 + -1.2095 -1.3347 -1.7076 C 0 0 0 0 0 0 + 0.0180 -2.0105 -1.7381 C 0 0 0 0 0 0 + 1.1855 -1.3809 -1.2716 C 0 0 0 0 0 0 + -2.5572 0.5031 -1.1302 O 0 0 0 0 0 0 + -2.7125 1.7369 -0.4325 C 0 0 0 0 0 0 + 0.0862 -3.2667 -2.2972 O 0 0 0 0 0 0 + -0.3233 -4.2550 -1.3440 C 0 0 0 0 0 0 + -2.3418 -1.9501 -2.1918 O 0 0 0 0 0 0 + -2.4885 -1.6695 -3.5885 C 0 0 0 0 0 0 + 2.8487 -2.3015 -1.4686 Br 0 0 0 0 0 0 + 1.3237 -2.0483 1.4566 H 0 0 0 0 0 0 + 1.9560 -2.1893 3.0920 H 0 0 0 0 0 0 + 3.5797 -1.1675 1.3677 H 0 0 0 0 0 0 + 3.3907 -0.3518 2.8884 H 0 0 0 0 0 0 + 2.1372 1.9061 2.9378 H 0 0 0 0 0 0 + 1.2205 2.3176 1.5072 H 0 0 0 0 0 0 + 3.2374 0.3019 -0.6188 H 0 0 0 0 0 0 + 2.2478 1.6896 -0.4984 H 0 0 0 0 0 0 + -0.1142 3.2925 3.2928 H 0 0 0 0 0 0 + -1.7795 3.0016 3.4993 H 0 0 0 0 0 0 + -2.5708 -2.4262 4.3820 H 0 0 0 0 0 0 + -3.4628 -0.9381 4.6361 H 0 0 0 0 0 0 + -0.1923 1.5537 -0.2396 H 0 0 0 0 0 0 + -2.4320 1.6326 0.6196 H 0 0 0 0 0 0 + -3.7720 2.0081 -0.4693 H 0 0 0 0 0 0 + -2.1470 2.5373 -0.9200 H 0 0 0 0 0 0 + -0.0876 -5.2378 -1.7628 H 0 0 0 0 0 0 + -1.4032 -4.2109 -1.1714 H 0 0 0 0 0 0 + 0.2174 -4.1511 -0.3964 H 0 0 0 0 0 0 + -3.4084 -2.1531 -3.9303 H 0 0 0 0 0 0 + -1.6537 -2.0815 -4.1654 H 0 0 0 0 0 0 + -2.5828 -0.5933 -3.7701 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 14 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 13 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 9 11 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 15 2 0 0 0 + 12 19 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 37 1 0 0 0 + 14 38 1 0 0 0 + 15 16 1 0 0 0 + 15 39 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 24 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 26 1 0 0 0 + 20 21 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 +M END +> <Name> +32-10 + +> <Family> +M + +> <PC_uM> +0.510000 + +> <TG_uM> +0.090000 + +> <RL_uM> +0.350000 + +> <set> +1 + +$$$$ +32-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -3.0510 1.6083 3.9803 N 0 0 0 0 0 0 + -2.8160 0.5226 4.7181 C 0 0 0 0 0 0 + -1.6218 -0.0554 4.8438 N 0 0 0 0 0 0 + -0.5892 0.5107 4.1788 C 0 0 0 0 0 0 + -0.7387 1.6228 3.3683 C 0 0 0 0 0 0 + -2.0207 2.1425 3.3034 C 0 0 0 0 0 0 + 0.7461 -0.1660 4.3258 C 0 0 0 0 0 0 + 1.9100 0.6866 3.8186 C 0 0 0 0 0 0 + 1.6482 1.4395 2.5904 N 0 0 0 0 0 0 + 0.4382 2.2696 2.6949 C 0 0 0 0 0 0 + 0.9204 -0.8752 -0.4535 C 0 0 0 0 0 0 + -2.3134 3.2942 2.6020 N 0 0 0 0 0 0 + -3.8604 -0.0313 5.3912 N 0 0 0 0 0 0 + 0.1313 -0.4168 -1.5166 C 0 0 0 0 0 0 + 0.3428 -0.9104 -2.8027 C 0 0 0 0 0 0 + 1.3105 -1.8942 -3.0332 C 0 0 0 0 0 0 + 2.1284 -2.3457 -1.9859 C 0 0 0 0 0 0 + 1.9208 -1.8357 -0.6987 C 0 0 0 0 0 0 + -0.4601 -0.4728 -3.8248 O 0 0 0 0 0 0 + 0.0760 0.7303 -4.3860 C 0 0 0 0 0 0 + 3.0804 -3.2739 -2.3211 O 0 0 0 0 0 0 + 3.9625 -3.7048 -1.2871 C 0 0 0 0 0 0 + 1.5088 -2.3598 -4.3127 O 0 0 0 0 0 0 + 0.6896 -3.5112 -4.5431 C 0 0 0 0 0 0 + 1.7875 0.6959 1.3300 C 0 0 0 0 0 0 + 0.7071 -0.3297 0.9443 C 0 0 0 0 0 0 + 0.7118 -1.1192 3.7893 H 0 0 0 0 0 0 + 0.9132 -0.4041 5.3834 H 0 0 0 0 0 0 + 2.8088 0.0668 3.7126 H 0 0 0 0 0 0 + 2.1618 1.4180 4.5994 H 0 0 0 0 0 0 + 0.7002 3.1591 3.2823 H 0 0 0 0 0 0 + 0.1623 2.6330 1.6981 H 0 0 0 0 0 0 + -1.8802 3.4500 1.6985 H 0 0 0 0 0 0 + -3.2859 3.5863 2.6487 H 0 0 0 0 0 0 + -3.7069 -0.8485 5.9628 H 0 0 0 0 0 0 + -4.7779 0.3825 5.3209 H 0 0 0 0 0 0 + -0.6478 0.3238 -1.3459 H 0 0 0 0 0 0 + 2.5244 -2.1713 0.1419 H 0 0 0 0 0 0 + -0.5632 1.0206 -5.2253 H 0 0 0 0 0 0 + 1.0901 0.5714 -4.7695 H 0 0 0 0 0 0 + 0.0664 1.5452 -3.6538 H 0 0 0 0 0 0 + 4.6641 -4.4209 -1.7258 H 0 0 0 0 0 0 + 3.4140 -4.2200 -0.4919 H 0 0 0 0 0 0 + 4.5453 -2.8662 -0.8915 H 0 0 0 0 0 0 + 0.8731 -3.8504 -5.5669 H 0 0 0 0 0 0 + -0.3742 -3.2664 -4.4521 H 0 0 0 0 0 0 + 0.9524 -4.3285 -3.8628 H 0 0 0 0 0 0 + 2.7686 0.2021 1.3296 H 0 0 0 0 0 0 + 1.8603 1.4402 0.5244 H 0 0 0 0 0 0 + 0.7046 -1.1761 1.6380 H 0 0 0 0 0 0 + -0.2903 0.1201 0.9972 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 9 25 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 26 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 35 1 0 0 0 + 13 36 1 0 0 0 + 14 15 1 0 0 0 + 14 37 1 0 0 0 + 15 16 2 0 0 0 + 15 19 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 38 1 0 0 0 + 19 20 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 26 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 +M END +> <Name> +32-11 + +> <Family> +M + +> <PC_uM> +30.000000 + +> <TG_uM> +3.200000 + +> <RL_uM> +9.500000 + +> <set> +1 + +$$$$ +32-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -2.2876 0.0088 4.2568 N 0 0 0 0 0 0 + -2.3436 -1.2088 4.7985 C 0 0 0 0 0 0 + -1.3019 -2.0333 4.9015 N 0 0 0 0 0 0 + -0.1179 -1.5960 4.4148 C 0 0 0 0 0 0 + 0.0358 -0.3540 3.8235 C 0 0 0 0 0 0 + -1.1004 0.4364 3.7964 C 0 0 0 0 0 0 + 1.0282 -2.5679 4.4842 C 0 0 0 0 0 0 + 2.3808 -1.9337 4.1553 C 0 0 0 0 0 0 + 2.3682 -0.9391 3.0814 N 0 0 0 0 0 0 + 1.3679 0.1152 3.3114 C 0 0 0 0 0 0 + 1.3771 -1.2288 -1.2566 C 0 0 0 0 0 0 + -1.1084 1.6930 3.2256 N 0 0 0 0 0 0 + -3.5423 -1.6388 5.2772 N 0 0 0 0 0 0 + 2.4451 -1.1107 -2.1626 C 0 0 0 0 0 0 + 2.5456 -0.0034 -3.0085 C 0 0 0 0 0 0 + 1.5522 0.9888 -2.9464 C 0 0 0 0 0 0 + 0.4904 0.9039 -2.0311 C 0 0 0 0 0 0 + 0.3979 -0.2216 -1.2101 C 0 0 0 0 0 0 + 3.5541 0.2067 -3.9134 O 0 0 0 0 0 0 + 4.5697 -0.7903 -4.0017 C 0 0 0 0 0 0 + -0.3989 1.9482 -2.0300 O 0 0 0 0 0 0 + -1.3242 2.0054 -0.9450 C 0 0 0 0 0 0 + 1.6600 2.1051 -3.7492 O 0 0 0 0 0 0 + 0.9902 1.8719 -4.9934 C 0 0 0 0 0 0 + 1.2808 -2.4438 -0.3572 C 0 0 0 0 0 0 + 2.4171 -1.4568 1.7084 C 0 0 0 0 0 0 + 1.1566 -2.1243 1.1413 C 0 0 0 0 0 0 + 0.8209 -3.3938 3.7963 H 0 0 0 0 0 0 + 1.0719 -2.9976 5.4921 H 0 0 0 0 0 0 + 3.1214 -2.7172 3.9531 H 0 0 0 0 0 0 + 2.7459 -1.4264 5.0593 H 0 0 0 0 0 0 + 1.7812 0.8023 4.0615 H 0 0 0 0 0 0 + 1.2428 0.7067 2.3958 H 0 0 0 0 0 0 + -0.3110 2.3040 3.3654 H 0 0 0 0 0 0 + -2.0063 2.1676 3.2547 H 0 0 0 0 0 0 + -3.6151 -2.5549 5.6939 H 0 0 0 0 0 0 + -4.3489 -1.0358 5.2161 H 0 0 0 0 0 0 + 3.1902 -1.9024 -2.1854 H 0 0 0 0 0 0 + -0.4347 -0.3398 -0.5220 H 0 0 0 0 0 0 + 5.2848 -0.4693 -4.7653 H 0 0 0 0 0 0 + 4.1517 -1.7513 -4.3190 H 0 0 0 0 0 0 + 5.1121 -0.8839 -3.0552 H 0 0 0 0 0 0 + -1.8619 2.9555 -1.0176 H 0 0 0 0 0 0 + -0.8076 1.9871 0.0205 H 0 0 0 0 0 0 + -2.0605 1.1990 -1.0185 H 0 0 0 0 0 0 + 1.0690 2.7858 -5.5896 H 0 0 0 0 0 0 + -0.0731 1.6573 -4.8399 H 0 0 0 0 0 0 + 1.4655 1.0592 -5.5530 H 0 0 0 0 0 0 + 2.1487 -3.0978 -0.5093 H 0 0 0 0 0 0 + 0.4034 -3.0221 -0.6737 H 0 0 0 0 0 0 + 3.2557 -2.1608 1.6280 H 0 0 0 0 0 0 + 2.7021 -0.6151 1.0652 H 0 0 0 0 0 0 + 0.9805 -3.0705 1.6619 H 0 0 0 0 0 0 + 0.2745 -1.5000 1.3073 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 30 1 0 0 0 + 8 31 1 0 0 0 + 9 10 1 0 0 0 + 9 26 1 0 0 0 + 10 32 1 0 0 0 + 10 33 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 25 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 36 1 0 0 0 + 13 37 1 0 0 0 + 14 15 1 0 0 0 + 14 38 1 0 0 0 + 15 16 2 0 0 0 + 15 19 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 39 1 0 0 0 + 19 20 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 22 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 23 24 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 27 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 27 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 +M END +> <Name> +32-12 + +> <Family> +M + +> <PC_uM> +9.300000 + +> <TG_uM> +1.700000 + +> <RL_uM> +0.940000 + +> <set> +1 + +$$$$ +33-1 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 53 0 0 0 0 0 0 0 0999 V2000 + -3.9060 -5.6033 0.4023 N 0 0 0 0 0 0 + -3.6615 -6.9078 0.2050 C 0 0 0 0 0 0 + -2.4603 -7.4701 0.0996 N 0 0 0 0 0 0 + -1.4693 -6.5782 0.2011 C 0 0 0 0 0 0 + -1.5781 -5.2095 0.3926 C 0 0 0 0 0 0 + -2.8842 -4.7237 0.5077 C 0 0 0 0 0 0 + -0.1596 -6.9404 0.1302 O 0 0 0 0 0 0 + 0.5747 -5.8096 0.2705 C 0 0 0 0 0 0 + -0.2378 -4.7000 0.4173 C 0 0 0 0 0 0 + 0.2062 -3.2818 0.5946 C 0 0 0 0 0 0 + 2.1218 -1.7151 0.1624 C 0 0 0 0 0 0 + -3.2169 -3.4126 0.7310 N 0 0 0 0 0 0 + -4.7447 -7.7287 0.1079 N 0 0 0 0 0 0 + 3.3417 -1.4954 -0.4910 C 0 0 0 0 0 0 + 4.0321 -0.2830 -0.3659 C 0 0 0 0 0 0 + 3.5139 0.7461 0.4251 C 0 0 0 0 0 0 + 2.3127 0.5318 1.1068 C 0 0 0 0 0 0 + 1.6299 -0.6872 0.9739 C 0 0 0 0 0 0 + 1.5019 -2.9402 0.0191 N 0 0 0 0 0 0 + 4.2827 2.0211 0.5329 C 0 0 0 0 0 0 + 5.4953 2.0338 0.3314 O 0 0 0 0 0 0 + 3.5688 3.1529 0.8426 N 0 0 0 0 0 0 + 4.1824 4.4754 1.0219 C 0 0 0 0 0 0 + 3.2649 5.3676 1.8812 C 0 0 0 0 0 0 + 3.5180 6.5006 2.2712 O 0 0 0 0 0 0 + 2.0739 4.7898 2.1752 O 0 0 0 0 0 0 + 4.4453 5.1263 -0.3438 C 0 0 0 0 0 0 + 5.4603 6.2657 -0.2687 C 0 0 0 0 0 0 + 5.8167 6.7693 -1.6409 C 0 0 0 0 0 0 + 6.9159 6.6851 -2.1705 O 0 0 0 0 0 0 + 4.7770 7.3670 -2.2583 O 0 0 0 0 0 0 + 1.6492 -5.9429 0.2422 H 0 0 0 0 0 0 + 0.2215 -3.0861 1.6741 H 0 0 0 0 0 0 + -0.5406 -2.6188 0.1451 H 0 0 0 0 0 0 + -2.5400 -2.6766 0.8660 H 0 0 0 0 0 0 + -4.1975 -3.1684 0.8075 H 0 0 0 0 0 0 + -4.6136 -8.7179 -0.0422 H 0 0 0 0 0 0 + -5.6732 -7.3389 0.1797 H 0 0 0 0 0 0 + 3.7746 -2.2763 -1.1154 H 0 0 0 0 0 0 + 4.9733 -0.1531 -0.8971 H 0 0 0 0 0 0 + 1.8930 1.2858 1.7679 H 0 0 0 0 0 0 + 0.7006 -0.8051 1.5273 H 0 0 0 0 0 0 + 1.8539 -3.5684 -0.7008 H 0 0 0 0 0 0 + 2.5624 3.1150 0.9783 H 0 0 0 0 0 0 + 5.1155 4.3224 1.5762 H 0 0 0 0 0 0 + 1.5808 5.4532 2.7147 H 0 0 0 0 0 0 + 3.5033 5.4944 -0.7714 H 0 0 0 0 0 0 + 4.8208 4.3754 -1.0512 H 0 0 0 0 0 0 + 6.3846 5.9206 0.2093 H 0 0 0 0 0 0 + 5.0899 7.1116 0.3184 H 0 0 0 0 0 0 + 5.1161 7.6702 -3.1348 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 32 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 33 1 0 0 0 + 10 34 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 15 1 0 0 0 + 14 39 1 0 0 0 + 15 16 2 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 41 1 0 0 0 + 18 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 23 27 1 0 0 0 + 23 45 1 0 0 0 + 24 25 2 0 0 0 + 24 26 1 0 0 0 + 26 46 1 0 0 0 + 27 28 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 29 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 2 0 0 0 + 29 31 1 0 0 0 + 31 51 1 0 0 0 +M END +> <Name> +33-1 + +> <Family> +N.1 + +> <PC_uM> +0.900000 + +> <TG_uM> +0.700000 + +> <RL_uM> +1.300000 + +> <set> +2 + +$$$$ +33-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 56 0 0 0 0 0 0 0 0999 V2000 + -4.2965 -5.6046 -0.0213 N 0 0 0 0 0 0 + -4.1540 -6.3370 -1.1363 C 0 0 0 0 0 0 + -3.0850 -6.3522 -1.9289 N 0 0 0 0 0 0 + -2.1146 -5.5426 -1.4925 C 0 0 0 0 0 0 + -2.1238 -4.7439 -0.3590 C 0 0 0 0 0 0 + -3.3005 -4.7903 0.3951 C 0 0 0 0 0 0 + -0.9370 -5.3979 -2.1594 O 0 0 0 0 0 0 + -0.1870 -4.5130 -1.4580 C 0 0 0 0 0 0 + -0.8502 -4.0859 -0.3223 C 0 0 0 0 0 0 + -0.3363 -3.1179 0.7028 C 0 0 0 0 0 0 + 1.8943 -1.9401 0.6935 C 0 0 0 0 0 0 + -3.5330 -4.0605 1.5323 N 0 0 0 0 0 0 + -5.2031 -7.1323 -1.4869 N 0 0 0 0 0 0 + 3.2694 -2.0254 0.4123 C 0 0 0 0 0 0 + 4.0674 -0.8875 0.2206 C 0 0 0 0 0 0 + 3.5131 0.3885 0.3207 C 0 0 0 0 0 0 + 2.1498 0.5063 0.5887 C 0 0 0 0 0 0 + 1.3618 -0.6428 0.7724 C 0 0 0 0 0 0 + 1.1267 -3.0754 0.8981 N 0 0 0 0 0 0 + 4.3978 1.5725 0.1226 C 0 0 0 0 0 0 + 5.4119 1.4825 -0.5657 O 0 0 0 0 0 0 + 4.0336 2.7283 0.7690 N 0 0 0 0 0 0 + 4.8243 3.9655 0.7205 C 0 0 0 0 0 0 + 4.4950 4.8466 1.9421 C 0 0 0 0 0 0 + 5.0236 5.9133 2.2272 O 0 0 0 0 0 0 + 3.5068 4.3391 2.7200 O 0 0 0 0 0 0 + 4.5468 4.7218 -0.5859 C 0 0 0 0 0 0 + 5.6333 5.7432 -0.9180 C 0 0 0 0 0 0 + 5.4204 6.3461 -2.2797 C 0 0 0 0 0 0 + 6.1526 6.1997 -3.2483 O 0 0 0 0 0 0 + 4.3128 7.1134 -2.3392 O 0 0 0 0 0 0 + 1.7613 -4.3172 1.3502 C 0 0 0 0 0 0 + 0.7883 -4.2894 -1.8731 H 0 0 0 0 0 0 + -0.7772 -3.3545 1.6780 H 0 0 0 0 0 0 + -0.7424 -2.1422 0.4179 H 0 0 0 0 0 0 + -2.8884 -3.3804 1.9063 H 0 0 0 0 0 0 + -4.4293 -4.1608 1.9950 H 0 0 0 0 0 0 + -5.1477 -7.7005 -2.3193 H 0 0 0 0 0 0 + -6.0328 -7.1441 -0.9118 H 0 0 0 0 0 0 + 3.7599 -2.9930 0.3187 H 0 0 0 0 0 0 + 5.1268 -1.0147 0.0029 H 0 0 0 0 0 0 + 1.6675 1.4789 0.6505 H 0 0 0 0 0 0 + 0.3146 -0.4774 1.0168 H 0 0 0 0 0 0 + 3.2486 2.7337 1.4161 H 0 0 0 0 0 0 + 5.8778 3.6741 0.7965 H 0 0 0 0 0 0 + 3.3901 4.9847 3.4575 H 0 0 0 0 0 0 + 3.5712 5.2212 -0.5281 H 0 0 0 0 0 0 + 4.4710 4.0137 -1.4215 H 0 0 0 0 0 0 + 6.6187 5.2624 -0.9177 H 0 0 0 0 0 0 + 5.6734 6.5572 -0.1877 H 0 0 0 0 0 0 + 4.2735 7.4663 -3.2610 H 0 0 0 0 0 0 + 2.4549 -4.1265 2.1769 H 0 0 0 0 0 0 + 2.3023 -4.7997 0.5289 H 0 0 0 0 0 0 + 1.0177 -5.0318 1.7209 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 33 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 34 1 0 0 0 + 10 35 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 15 1 0 0 0 + 14 40 1 0 0 0 + 15 16 2 0 0 0 + 15 41 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 42 1 0 0 0 + 18 43 1 0 0 0 + 19 32 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 23 27 1 0 0 0 + 23 45 1 0 0 0 + 24 25 2 0 0 0 + 24 26 1 0 0 0 + 26 46 1 0 0 0 + 27 28 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 29 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 + 29 30 2 0 0 0 + 29 31 1 0 0 0 + 31 51 1 0 0 0 + 32 52 1 0 0 0 + 32 53 1 0 0 0 + 32 54 1 0 0 0 +M END +> <Name> +33-2 + +> <Family> +N.1 + +> <PC_uM> +0.035000 + +> <TG_uM> +19.800000 + +> <RL_uM> +0.430000 + +> <set> +0 + +$$$$ +33-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -3.9600 -2.9013 0.4641 N 0 0 0 0 0 0 + -3.8054 -4.2340 0.4650 C 0 0 0 0 0 0 + -2.6477 -4.8856 0.5376 N 0 0 0 0 0 0 + -1.5997 -4.0578 0.6011 C 0 0 0 0 0 0 + -1.6137 -2.6712 0.5960 C 0 0 0 0 0 0 + -2.8826 -2.0869 0.5353 C 0 0 0 0 0 0 + -0.3211 -4.5145 0.6911 O 0 0 0 0 0 0 + 0.4882 -3.4279 0.7377 C 0 0 0 0 0 0 + -0.2422 -2.2562 0.6615 C 0 0 0 0 0 0 + 0.3023 -0.8627 0.6744 C 0 0 0 0 0 0 + 2.3526 0.4901 0.1189 C 0 0 0 0 0 0 + -3.1285 -0.7380 0.5530 N 0 0 0 0 0 0 + -4.9401 -4.9848 0.3882 N 0 0 0 0 0 0 + 3.6102 0.5143 -0.4994 C 0 0 0 0 0 0 + 4.3774 1.6792 -0.5198 C 0 0 0 0 0 0 + 3.9281 2.8283 0.1318 C 0 0 0 0 0 0 + 2.6726 2.8381 0.7529 C 0 0 0 0 0 0 + 1.9022 1.6649 0.7458 C 0 0 0 0 0 0 + 1.6405 -0.6947 0.1190 N 0 0 0 0 0 0 + 2.2985 4.0242 1.3313 O 0 0 0 0 0 0 + 1.0314 4.0643 1.9834 C 0 0 0 0 0 0 + 4.6905 3.9717 0.0962 O 0 0 0 0 0 0 + 5.5708 4.0030 1.2251 C 0 0 0 0 0 0 + 5.6083 1.6581 -1.1241 O 0 0 0 0 0 0 + 5.4668 1.9306 -2.5230 C 0 0 0 0 0 0 + 1.5482 -3.6371 0.8173 H 0 0 0 0 0 0 + 0.2944 -0.5249 1.7183 H 0 0 0 0 0 0 + -0.3732 -0.2132 0.1080 H 0 0 0 0 0 0 + -2.4098 -0.0371 0.6525 H 0 0 0 0 0 0 + -4.0913 -0.4229 0.5217 H 0 0 0 0 0 0 + -4.8768 -5.9921 0.3843 H 0 0 0 0 0 0 + -5.8373 -4.5263 0.3279 H 0 0 0 0 0 0 + 3.9992 -0.3828 -0.9775 H 0 0 0 0 0 0 + 0.9321 1.6568 1.2319 H 0 0 0 0 0 0 + 1.9791 -1.4525 -0.4711 H 0 0 0 0 0 0 + 0.8979 5.0717 2.3888 H 0 0 0 0 0 0 + 0.9975 3.3608 2.8215 H 0 0 0 0 0 0 + 0.2183 3.8798 1.2741 H 0 0 0 0 0 0 + 6.1462 4.9318 1.1722 H 0 0 0 0 0 0 + 6.2755 3.1650 1.2010 H 0 0 0 0 0 0 + 5.0111 4.0036 2.1666 H 0 0 0 0 0 0 + 6.4689 1.9558 -2.9610 H 0 0 0 0 0 0 + 4.9966 2.9055 -2.6915 H 0 0 0 0 0 0 + 4.8970 1.1392 -3.0225 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 24 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +33-3 + +> <Family> +N.1 + +> <PC_uM> +>4 + +> <TG_uM> +>4 + +> <RL_uM> +>37.0 + +> <set> +1 + +$$$$ +33-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -3.9063 -2.3178 -0.3424 N 0 0 0 0 0 0 + -3.8432 -3.6582 -0.3264 C 0 0 0 0 0 0 + -2.7374 -4.3867 -0.1945 N 0 0 0 0 0 0 + -1.6398 -3.6317 -0.0824 C 0 0 0 0 0 0 + -1.5597 -2.2479 -0.0934 C 0 0 0 0 0 0 + -2.7803 -1.5786 -0.2226 C 0 0 0 0 0 0 + -0.4004 -4.1721 0.0721 O 0 0 0 0 0 0 + 0.4764 -3.1413 0.1574 C 0 0 0 0 0 0 + -0.1693 -1.9240 0.0435 C 0 0 0 0 0 0 + 0.4531 -0.5637 0.0866 C 0 0 0 0 0 0 + 2.6439 0.6512 -0.1424 C 0 0 0 0 0 0 + -2.9289 -0.2155 -0.2285 N 0 0 0 0 0 0 + -5.0214 -4.3305 -0.4540 N 0 0 0 0 0 0 + 3.9929 0.5878 -0.5132 C 0 0 0 0 0 0 + 4.8356 1.7036 -0.4147 C 0 0 0 0 0 0 + 4.3450 2.9195 0.0716 C 0 0 0 0 0 0 + 3.0020 2.9912 0.4581 C 0 0 0 0 0 0 + 2.1677 1.8672 0.3552 C 0 0 0 0 0 0 + 1.8743 -0.4917 -0.2355 N 0 0 0 0 0 0 + 2.2947 4.4467 1.0807 Cl 0 0 0 0 0 0 + 5.3803 4.3081 0.1964 Cl 0 0 0 0 0 0 + 6.4827 1.5003 -0.9137 Cl 0 0 0 0 0 0 + 1.5139 -3.4213 0.2934 H 0 0 0 0 0 0 + 0.2886 -0.1709 1.0980 H 0 0 0 0 0 0 + -0.0800 0.0871 -0.6157 H 0 0 0 0 0 0 + -2.1655 0.4329 -0.1060 H 0 0 0 0 0 0 + -3.8627 0.1686 -0.3172 H 0 0 0 0 0 0 + -5.0275 -5.3398 -0.4459 H 0 0 0 0 0 0 + -5.8820 -3.8128 -0.5552 H 0 0 0 0 0 0 + 4.3999 -0.3504 -0.8883 H 0 0 0 0 0 0 + 1.1312 1.9649 0.6692 H 0 0 0 0 0 0 + 2.2587 -1.2840 -0.7471 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 +M END +> <Name> +33-4 + +> <Family> +N.1 + +> <PC_uM> +8.300000 + +> <TG_uM> +>3.9 + +> <RL_uM> +25.600000 + +> <set> +0 + +$$$$ +33-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -3.6645 -2.3111 -0.4220 N 0 0 0 0 0 0 + -3.6068 -3.6516 -0.3971 C 0 0 0 0 0 0 + -2.5043 -4.3838 -0.2571 N 0 0 0 0 0 0 + -1.4040 -3.6323 -0.1460 C 0 0 0 0 0 0 + -1.3186 -2.2490 -0.1652 C 0 0 0 0 0 0 + -2.5359 -1.5756 -0.3032 C 0 0 0 0 0 0 + -0.1672 -4.1763 0.0160 O 0 0 0 0 0 0 + 0.7133 -3.1484 0.0980 C 0 0 0 0 0 0 + 0.0724 -1.9294 -0.0249 C 0 0 0 0 0 0 + 0.6979 -0.5702 0.0123 C 0 0 0 0 0 0 + 2.8941 0.6383 -0.1852 C 0 0 0 0 0 0 + -2.6783 -0.2120 -0.3189 N 0 0 0 0 0 0 + -4.7873 -4.3202 -0.5236 N 0 0 0 0 0 0 + 4.2517 0.5654 -0.5272 C 0 0 0 0 0 0 + 5.0930 1.6789 -0.4283 C 0 0 0 0 0 0 + 4.5893 2.8949 0.0281 C 0 0 0 0 0 0 + 3.2428 2.9874 0.3871 C 0 0 0 0 0 0 + 2.4081 1.8643 0.2841 C 0 0 0 0 0 0 + 2.1257 -0.5052 -0.2777 N 0 0 0 0 0 0 + 2.5440 4.4600 0.9695 Cl 0 0 0 0 0 0 + 5.6736 4.2366 0.1298 Cl 0 0 0 0 0 0 + 1.7493 -3.4317 0.2391 H 0 0 0 0 0 0 + 0.5112 -0.1620 1.0137 H 0 0 0 0 0 0 + 0.1816 0.0708 -0.7115 H 0 0 0 0 0 0 + -1.9119 0.4335 -0.2001 H 0 0 0 0 0 0 + -3.6099 0.1760 -0.4138 H 0 0 0 0 0 0 + -4.7976 -5.3293 -0.5091 H 0 0 0 0 0 0 + -5.6454 -3.7995 -0.6303 H 0 0 0 0 0 0 + 4.6758 -0.3743 -0.8806 H 0 0 0 0 0 0 + 6.1395 1.5813 -0.7084 H 0 0 0 0 0 0 + 1.3658 1.9687 0.5746 H 0 0 0 0 0 0 + 2.5230 -1.3043 -0.7682 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 +M END +> <Name> +33-5 + +> <Family> +N.1 + +> <PC_uM> +>35 + +> <TG_uM> +89.300000 + +> <RL_uM> +35.200000 + +> <set> +0 + +$$$$ +33-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -3.4913 -1.9358 -1.1128 N 0 0 0 0 0 0 + -3.6184 -3.2722 -1.1375 C 0 0 0 0 0 0 + -2.7239 -4.1519 -0.6891 N 0 0 0 0 0 0 + -1.6322 -3.5606 -0.1941 C 0 0 0 0 0 0 + -1.3699 -2.2035 -0.1158 C 0 0 0 0 0 0 + -2.3691 -1.3658 -0.6156 C 0 0 0 0 0 0 + -0.5873 -4.2700 0.3155 O 0 0 0 0 0 0 + 0.3441 -3.3723 0.7230 C 0 0 0 0 0 0 + -0.0782 -2.0782 0.4885 C 0 0 0 0 0 0 + 0.6784 -0.8282 0.8058 C 0 0 0 0 0 0 + 2.1696 0.8842 -0.3265 C 0 0 0 0 0 0 + -2.2843 0.0030 -0.6445 N 0 0 0 0 0 0 + -4.7630 -3.7747 -1.6795 N 0 0 0 0 0 0 + 2.8410 1.1872 -1.5297 C 0 0 0 0 0 0 + 3.7233 2.2671 -1.6501 C 0 0 0 0 0 0 + 3.9411 3.0823 -0.5489 C 0 0 0 0 0 0 + 3.2864 2.8144 0.6572 C 0 0 0 0 0 0 + 2.3993 1.7326 0.7786 C 0 0 0 0 0 0 + 1.3387 -0.2267 -0.3413 N 0 0 0 0 0 0 + 4.2970 2.4103 -2.8832 O 0 0 0 0 0 0 + 5.3091 3.4089 -3.0073 C 0 0 0 0 0 0 + 1.7470 1.4403 1.9508 O 0 0 0 0 0 0 + 1.6938 2.4609 2.9458 C 0 0 0 0 0 0 + 1.2438 -3.7936 1.1532 H 0 0 0 0 0 0 + 1.4295 -1.0696 1.5693 H 0 0 0 0 0 0 + -0.0241 -0.1151 1.2526 H 0 0 0 0 0 0 + -1.4359 0.4961 -0.3971 H 0 0 0 0 0 0 + -3.0502 0.5377 -1.0358 H 0 0 0 0 0 0 + -4.8931 -4.7741 -1.7359 H 0 0 0 0 0 0 + -5.4635 -3.1426 -2.0392 H 0 0 0 0 0 0 + 2.6825 0.5538 -2.4022 H 0 0 0 0 0 0 + 4.6106 3.9378 -0.5852 H 0 0 0 0 0 0 + 3.5021 3.4751 1.4939 H 0 0 0 0 0 0 + 1.2532 -0.7412 -1.2157 H 0 0 0 0 0 0 + 5.7001 3.3612 -4.0281 H 0 0 0 0 0 0 + 6.1393 3.2149 -2.3205 H 0 0 0 0 0 0 + 4.8945 4.4107 -2.8575 H 0 0 0 0 0 0 + 0.9948 2.1316 3.7214 H 0 0 0 0 0 0 + 1.3145 3.4018 2.5325 H 0 0 0 0 0 0 + 2.6727 2.5986 3.4160 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 22 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +33-6 + +> <Family> +N.1 + +> <PC_uM> +>21 + +> <TG_uM> +>21 + +> <RL_uM> +>21 + +> <set> +1 + +$$$$ +34-1 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.0617 -2.4592 0.5435 N 0 0 0 0 0 0 + -3.9662 -3.7785 0.3188 C 0 0 0 0 0 0 + -2.8406 -4.4503 0.0673 N 0 0 0 0 0 0 + -1.7551 -3.6635 0.0501 C 0 0 0 0 0 0 + -1.7153 -2.2927 0.2580 C 0 0 0 0 0 0 + -2.9525 -1.6837 0.5249 C 0 0 0 0 0 0 + -0.4804 -4.1041 -0.1755 N 0 0 0 0 0 0 + 0.3871 -3.0435 -0.1173 C 0 0 0 0 0 0 + -0.3395 -1.8879 0.1324 C 0 0 0 0 0 0 + 0.1938 -0.4877 0.2713 C 0 0 0 0 0 0 + 2.2193 0.9488 -0.1453 C 0 0 0 0 0 0 + -3.1287 -0.3476 0.7813 N 0 0 0 0 0 0 + -5.1242 -4.4959 0.3538 N 0 0 0 0 0 0 + 3.4879 1.0454 -0.7327 C 0 0 0 0 0 0 + 4.2132 2.2361 -0.6805 C 0 0 0 0 0 0 + 3.7086 3.3374 0.0125 C 0 0 0 0 0 0 + 2.4379 3.2762 0.5985 C 0 0 0 0 0 0 + 1.7103 2.0790 0.5176 C 0 0 0 0 0 0 + 1.5452 -0.2542 -0.2231 N 0 0 0 0 0 0 + 5.4567 2.2883 -1.2568 O 0 0 0 0 0 0 + 5.3344 2.6057 -2.6480 C 0 0 0 0 0 0 + 2.0054 4.4213 1.2179 O 0 0 0 0 0 0 + 0.7235 4.3837 1.8414 C 0 0 0 0 0 0 + 4.4337 4.5045 0.0532 O 0 0 0 0 0 0 + 5.2856 4.5063 1.2042 C 0 0 0 0 0 0 + -0.2263 -5.0682 -0.3493 H 0 0 0 0 0 0 + 1.4479 -3.2079 -0.2615 H 0 0 0 0 0 0 + 0.1483 -0.2310 1.3372 H 0 0 0 0 0 0 + -0.4807 0.1877 -0.2680 H 0 0 0 0 0 0 + -2.3714 0.3166 0.8310 H 0 0 0 0 0 0 + -4.0655 -0.0113 0.9719 H 0 0 0 0 0 0 + -5.1007 -5.4915 0.1909 H 0 0 0 0 0 0 + -5.9969 -4.0249 0.5405 H 0 0 0 0 0 0 + 3.9177 0.1863 -1.2445 H 0 0 0 0 0 0 + 0.7285 2.0149 0.9755 H 0 0 0 0 0 0 + 1.9481 -0.9993 -0.7870 H 0 0 0 0 0 0 + 6.3441 2.6897 -3.0605 H 0 0 0 0 0 0 + 4.8266 3.5658 -2.7922 H 0 0 0 0 0 0 + 4.8107 1.8104 -3.1895 H 0 0 0 0 0 0 + 0.5427 5.3660 2.2877 H 0 0 0 0 0 0 + 0.6992 3.6424 2.6467 H 0 0 0 0 0 0 + -0.0667 4.2006 1.1062 H 0 0 0 0 0 0 + 5.8515 5.4426 1.1969 H 0 0 0 0 0 0 + 6.0008 3.6773 1.1713 H 0 0 0 0 0 0 + 4.7017 4.4689 2.1304 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 24 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +34-1 + +> <Family> +N.1 + +> <PC_uM> +>23 + +> <TG_uM> +8.100000 + +> <RL_uM> +56.300000 + +> <set> +2 + +$$$$ +34-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.1155 -2.4471 -0.2735 N 0 0 0 0 0 0 + -4.0412 -3.7755 -0.4475 C 0 0 0 0 0 0 + -2.9199 -4.4846 -0.5940 N 0 0 0 0 0 0 + -1.8143 -3.7272 -0.5595 C 0 0 0 0 0 0 + -1.7512 -2.3516 -0.3952 C 0 0 0 0 0 0 + -2.9862 -1.7020 -0.2385 C 0 0 0 0 0 0 + -0.5397 -4.2070 -0.6797 N 0 0 0 0 0 0 + 0.3505 -3.1666 -0.5983 C 0 0 0 0 0 0 + -0.3594 -1.9854 -0.4357 C 0 0 0 0 0 0 + 0.1950 -0.5921 -0.3066 C 0 0 0 0 0 0 + 2.3019 0.7700 -0.5009 C 0 0 0 0 0 0 + -3.1413 -0.3529 -0.0437 N 0 0 0 0 0 0 + -5.2185 -4.4612 -0.4750 N 0 0 0 0 0 0 + 3.6513 0.7988 -0.8694 C 0 0 0 0 0 0 + 4.4179 1.9651 -0.7632 C 0 0 0 0 0 0 + 3.8457 3.1384 -0.2737 C 0 0 0 0 0 0 + 2.4933 3.1316 0.1154 C 0 0 0 0 0 0 + 1.7401 1.9515 0.0004 C 0 0 0 0 0 0 + 1.6090 -0.4181 -0.6147 N 0 0 0 0 0 0 + 2.0031 4.3239 0.5937 O 0 0 0 0 0 0 + 0.6401 4.3558 1.0109 C 0 0 0 0 0 0 + 4.5111 4.3308 -0.1324 O 0 0 0 0 0 0 + 5.8776 4.3682 -0.5393 C 0 0 0 0 0 0 + -0.3005 -5.1827 -0.8036 H 0 0 0 0 0 0 + 1.4135 -3.3635 -0.6650 H 0 0 0 0 0 0 + 0.0096 -0.2680 0.7253 H 0 0 0 0 0 0 + -0.3791 0.0619 -0.9741 H 0 0 0 0 0 0 + -2.3703 0.2930 0.0306 H 0 0 0 0 0 0 + -4.0791 0.0146 0.0676 H 0 0 0 0 0 0 + -5.2108 -5.4617 -0.6069 H 0 0 0 0 0 0 + -6.0891 -3.9613 -0.3723 H 0 0 0 0 0 0 + 4.1309 -0.1022 -1.2516 H 0 0 0 0 0 0 + 5.4582 1.9126 -1.0720 H 0 0 0 0 0 0 + 0.6978 1.9454 0.3011 H 0 0 0 0 0 0 + 2.0653 -1.1999 -1.0793 H 0 0 0 0 0 0 + 0.4243 5.3689 1.3637 H 0 0 0 0 0 0 + 0.4676 3.6686 1.8457 H 0 0 0 0 0 0 + -0.0327 4.1446 0.1733 H 0 0 0 0 0 0 + 6.2459 5.3850 -0.3726 H 0 0 0 0 0 0 + 5.9770 4.1486 -1.6074 H 0 0 0 0 0 0 + 6.4868 3.6894 0.0664 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +34-2 + +> <Family> +N.1 + +> <PC_uM> +119.000000 + +> <TG_uM> +4.300000 + +> <RL_uM> +116.000000 + +> <set> +0 + +$$$$ +34-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.1173 -2.3822 -0.1033 N 0 0 0 0 0 0 + -4.0409 -3.7199 -0.1759 C 0 0 0 0 0 0 + -2.9171 -4.4393 -0.2108 N 0 0 0 0 0 0 + -1.8111 -3.6828 -0.1717 C 0 0 0 0 0 0 + -1.7494 -2.2990 -0.1038 C 0 0 0 0 0 0 + -2.9876 -1.6381 -0.0615 C 0 0 0 0 0 0 + -0.5346 -4.1721 -0.1882 N 0 0 0 0 0 0 + 0.3555 -3.1303 -0.1327 C 0 0 0 0 0 0 + -0.3555 -1.9390 -0.0946 C 0 0 0 0 0 0 + 0.2006 -0.5413 -0.0358 C 0 0 0 0 0 0 + 2.3183 0.7967 -0.2284 C 0 0 0 0 0 0 + -3.1459 -0.2783 0.0272 N 0 0 0 0 0 0 + -5.2185 -4.4043 -0.2150 N 0 0 0 0 0 0 + 3.6859 0.8055 -0.5329 C 0 0 0 0 0 0 + 4.4501 1.9799 -0.4703 C 0 0 0 0 0 0 + 3.8557 3.1791 -0.0908 C 0 0 0 0 0 0 + 2.4979 3.1850 0.2263 C 0 0 0 0 0 0 + 1.7405 2.0074 0.1616 C 0 0 0 0 0 0 + 1.6282 -0.3953 -0.2910 N 0 0 0 0 0 0 + 4.4789 4.3910 0.0112 O 0 0 0 0 0 0 + 5.8682 4.4262 -0.3134 C 0 0 0 0 0 0 + -0.2947 -5.1547 -0.2288 H 0 0 0 0 0 0 + 1.4196 -3.3329 -0.1266 H 0 0 0 0 0 0 + -0.0288 -0.1464 0.9621 H 0 0 0 0 0 0 + -0.3385 0.0675 -0.7718 H 0 0 0 0 0 0 + -2.3759 0.3698 0.0957 H 0 0 0 0 0 0 + -4.0862 0.0982 0.0598 H 0 0 0 0 0 0 + -5.2089 -5.4120 -0.2691 H 0 0 0 0 0 0 + -6.0908 -3.8976 -0.1895 H 0 0 0 0 0 0 + 4.1825 -0.1183 -0.8290 H 0 0 0 0 0 0 + 5.5044 1.9120 -0.7241 H 0 0 0 0 0 0 + 2.0133 4.1115 0.5300 H 0 0 0 0 0 0 + 0.6864 2.0694 0.4225 H 0 0 0 0 0 0 + 2.1000 -1.2071 -0.6824 H 0 0 0 0 0 0 + 6.2130 5.4569 -0.1867 H 0 0 0 0 0 0 + 6.0353 4.1435 -1.3580 H 0 0 0 0 0 0 + 6.4472 3.7938 0.3676 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 +M END +> <Name> +34-3 + +> <Family> +N.1 + +> <PC_uM> +279.000000 + +> <TG_uM> +6.000000 + +> <RL_uM> +63.000000 + +> <set> +1 + +$$$$ +34-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.6772 -1.8463 -0.5016 N 0 0 0 0 0 0 + -4.5964 -3.1595 -0.7655 C 0 0 0 0 0 0 + -3.4708 -3.8564 -0.9349 N 0 0 0 0 0 0 + -2.3678 -3.1026 -0.8228 C 0 0 0 0 0 0 + -2.3112 -1.7417 -0.5627 C 0 0 0 0 0 0 + -3.5505 -1.1050 -0.3888 C 0 0 0 0 0 0 + -1.0899 -3.5724 -0.9463 N 0 0 0 0 0 0 + -0.2036 -2.5401 -0.7715 C 0 0 0 0 0 0 + -0.9197 -1.3727 -0.5467 C 0 0 0 0 0 0 + -0.3724 0.0117 -0.3083 C 0 0 0 0 0 0 + 1.7511 1.3944 -0.4550 C 0 0 0 0 0 0 + -3.7122 0.2270 -0.1026 N 0 0 0 0 0 0 + -5.7715 -3.8420 -0.8677 N 0 0 0 0 0 0 + 3.1081 1.3640 -0.8382 C 0 0 0 0 0 0 + 3.9503 2.4744 -0.7186 C 0 0 0 0 0 0 + 3.4373 3.6534 -0.1968 C 0 0 0 0 0 0 + 2.0982 3.7153 0.2023 C 0 0 0 0 0 0 + 1.2512 2.6017 0.0846 C 0 0 0 0 0 0 + 1.0363 0.2159 -0.6155 N 0 0 0 0 0 0 + -0.0684 2.6267 0.4624 O 0 0 0 0 0 0 + -0.5667 3.8091 1.0837 C 0 0 0 0 0 0 + 5.2345 2.2733 -1.1433 O 0 0 0 0 0 0 + 6.1265 3.3824 -1.0392 C 0 0 0 0 0 0 + -0.8465 -4.5375 -1.1313 H 0 0 0 0 0 0 + 0.8611 -2.7322 -0.8248 H 0 0 0 0 0 0 + -0.5500 0.2375 0.7500 H 0 0 0 0 0 0 + -0.9583 0.7055 -0.9224 H 0 0 0 0 0 0 + -2.9428 0.8646 0.0367 H 0 0 0 0 0 0 + -4.6526 0.5862 0.0129 H 0 0 0 0 0 0 + -5.7590 -4.8314 -1.0665 H 0 0 0 0 0 0 + -6.6450 -3.3511 -0.7480 H 0 0 0 0 0 0 + 3.5259 0.4433 -1.2463 H 0 0 0 0 0 0 + 4.0443 4.5477 -0.0824 H 0 0 0 0 0 0 + 1.7473 4.6631 0.6031 H 0 0 0 0 0 0 + 1.4928 -0.5507 -1.1040 H 0 0 0 0 0 0 + -1.6117 3.6269 1.3531 H 0 0 0 0 0 0 + -0.5453 4.6557 0.3900 H 0 0 0 0 0 0 + -0.0199 4.0317 2.0058 H 0 0 0 0 0 0 + 7.1011 3.0625 -1.4203 H 0 0 0 0 0 0 + 6.2581 3.6835 0.0053 H 0 0 0 0 0 0 + 5.7858 4.2207 -1.6557 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +34-4 + +> <Family> +N.1 + +> <PC_uM> +45.700000 + +> <TG_uM> +1.700000 + +> <RL_uM> +156.000000 + +> <set> +1 + +$$$$ +34-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.5646 -2.3776 0.0459 N 0 0 0 0 0 0 + -4.3831 -3.6671 -0.2756 C 0 0 0 0 0 0 + -3.2058 -4.2764 -0.4273 N 0 0 0 0 0 0 + -2.1634 -3.4536 -0.2445 C 0 0 0 0 0 0 + -2.2102 -2.1027 0.0698 C 0 0 0 0 0 0 + -3.4977 -1.5659 0.2361 C 0 0 0 0 0 0 + -0.8529 -3.8333 -0.3371 N 0 0 0 0 0 0 + -0.0467 -2.7509 -0.1009 C 0 0 0 0 0 0 + -0.8477 -1.6403 0.1274 C 0 0 0 0 0 0 + -0.3713 -0.2363 0.3964 C 0 0 0 0 0 0 + 1.4962 1.3792 -0.1950 C 0 0 0 0 0 0 + -3.7727 -0.2699 0.5930 N 0 0 0 0 0 0 + -5.5027 -4.4218 -0.4606 N 0 0 0 0 0 0 + 2.6506 1.5476 -0.9875 C 0 0 0 0 0 0 + 3.3701 2.7466 -1.0255 C 0 0 0 0 0 0 + 2.9389 3.8140 -0.2504 C 0 0 0 0 0 0 + 1.8045 3.6773 0.5558 C 0 0 0 0 0 0 + 1.0825 2.4740 0.5972 C 0 0 0 0 0 0 + 0.8795 0.1380 -0.2520 N 0 0 0 0 0 0 + -0.0336 2.3011 1.3768 O 0 0 0 0 0 0 + -0.4059 3.3520 2.2711 C 0 0 0 0 0 0 + 4.4584 2.7404 -1.8534 O 0 0 0 0 0 0 + 5.2214 3.9488 -1.9323 C 0 0 0 0 0 0 + -1.5949 2.8677 3.0811 C 0 0 0 0 0 0 + 6.3557 3.7203 -2.9158 C 0 0 0 0 0 0 + -0.5387 -4.7726 -0.5471 H 0 0 0 0 0 0 + 1.0307 -2.8623 -0.1275 H 0 0 0 0 0 0 + -0.2681 -0.1412 1.4842 H 0 0 0 0 0 0 + -1.1439 0.4571 0.0507 H 0 0 0 0 0 0 + -3.0638 0.4064 0.8316 H 0 0 0 0 0 0 + -4.7422 0.0036 0.7014 H 0 0 0 0 0 0 + -5.4127 -5.3932 -0.7188 H 0 0 0 0 0 0 + -6.4133 -3.9977 -0.3647 H 0 0 0 0 0 0 + 2.9996 0.7188 -1.6032 H 0 0 0 0 0 0 + 3.4556 4.7697 -0.2436 H 0 0 0 0 0 0 + 1.5102 4.5440 1.1426 H 0 0 0 0 0 0 + 1.2524 -0.5488 -0.9042 H 0 0 0 0 0 0 + -0.6979 4.2436 1.7048 H 0 0 0 0 0 0 + 0.4194 3.5850 2.9534 H 0 0 0 0 0 0 + 5.6425 4.1958 -0.9508 H 0 0 0 0 0 0 + 4.5947 4.7724 -2.2936 H 0 0 0 0 0 0 + -1.9267 3.6361 3.7851 H 0 0 0 0 0 0 + -1.3371 1.9617 3.6403 H 0 0 0 0 0 0 + -2.4297 2.6079 2.4214 H 0 0 0 0 0 0 + 6.9775 4.6150 -3.0104 H 0 0 0 0 0 0 + 5.9625 3.4571 -3.9034 H 0 0 0 0 0 0 + 6.9853 2.8854 -2.5907 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 36 1 0 0 0 + 18 20 1 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 21 24 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 + 22 23 1 0 0 0 + 23 25 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 25 47 1 0 0 0 +M END +> <Name> +34-5 + +> <Family> +N.1 + +> <PC_uM> +>21 + +> <TG_uM> +5.300000 + +> <RL_uM> +70.000000 + +> <set> +0 + +$$$$ +34-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -3.5707 -1.8294 -0.4787 N 0 0 0 0 0 0 + -3.5403 -3.1667 -0.5850 C 0 0 0 0 0 0 + -2.4425 -3.9254 -0.6130 N 0 0 0 0 0 0 + -1.3114 -3.2110 -0.5273 C 0 0 0 0 0 0 + -1.2021 -1.8326 -0.4202 C 0 0 0 0 0 0 + -2.4164 -1.1282 -0.3907 C 0 0 0 0 0 0 + -0.0530 -3.7455 -0.5275 N 0 0 0 0 0 0 + 0.8721 -2.7383 -0.4217 C 0 0 0 0 0 0 + 0.2031 -1.5237 -0.3664 C 0 0 0 0 0 0 + 0.8050 -0.1486 -0.2537 C 0 0 0 0 0 0 + 2.9794 1.1149 -0.3136 C 0 0 0 0 0 0 + -2.5277 0.2339 -0.2720 N 0 0 0 0 0 0 + -4.7405 -3.8065 -0.6701 N 0 0 0 0 0 0 + 4.3614 1.0688 -0.5427 C 0 0 0 0 0 0 + 5.1636 2.2081 -0.4151 C 0 0 0 0 0 0 + 4.5935 3.4244 -0.0457 C 0 0 0 0 0 0 + 3.2197 3.4917 0.1968 C 0 0 0 0 0 0 + 2.4249 2.3429 0.0658 C 0 0 0 0 0 0 + 2.2478 -0.0479 -0.4370 N 0 0 0 0 0 0 + 2.4379 4.9636 0.6643 Cl 0 0 0 0 0 0 + 5.6318 4.7985 0.0966 Cl 0 0 0 0 0 0 + 0.1528 -4.7346 -0.5899 H 0 0 0 0 0 0 + 1.9276 -2.9801 -0.3960 H 0 0 0 0 0 0 + 0.5422 0.2363 0.7399 H 0 0 0 0 0 0 + 0.3228 0.4923 -1.0019 H 0 0 0 0 0 0 + -1.7369 0.8521 -0.1726 H 0 0 0 0 0 0 + -3.4543 0.6436 -0.2526 H 0 0 0 0 0 0 + -4.7658 -4.8121 -0.7509 H 0 0 0 0 0 0 + -5.5943 -3.2690 -0.6513 H 0 0 0 0 0 0 + 4.8361 0.1303 -0.8283 H 0 0 0 0 0 0 + 6.2318 2.1305 -0.6054 H 0 0 0 0 0 0 + 1.3593 2.4273 0.2639 H 0 0 0 0 0 0 + 2.7108 -0.8727 -0.8118 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 +M END +> <Name> +34-6 + +> <Family> +N.1 + +> <PC_uM> +35.300000 + +> <TG_uM> +1.400000 + +> <RL_uM> +14.400000 + +> <set> +0 + +$$$$ +34-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 42 0 0 0 0 0 0 0 0999 V2000 + -4.4056 -1.6092 0.7759 N 0 0 0 0 0 0 + -4.3542 -2.9301 0.5454 C 0 0 0 0 0 0 + -3.2473 -3.6455 0.3356 N 0 0 0 0 0 0 + -2.1317 -2.9028 0.3651 C 0 0 0 0 0 0 + -2.0450 -1.5354 0.5822 C 0 0 0 0 0 0 + -3.2661 -0.8792 0.8067 C 0 0 0 0 0 0 + -0.8683 -3.3936 0.1854 N 0 0 0 0 0 0 + 0.0378 -2.3691 0.2805 C 0 0 0 0 0 0 + -0.6508 -1.1857 0.5081 C 0 0 0 0 0 0 + -0.0623 0.1907 0.6689 C 0 0 0 0 0 0 + 2.0506 1.5317 0.3138 C 0 0 0 0 0 0 + -3.3987 0.4613 1.0659 N 0 0 0 0 0 0 + -5.5405 -3.6004 0.5258 N 0 0 0 0 0 0 + 1.5268 2.6556 0.9763 C 0 0 0 0 0 0 + 2.2657 3.8276 1.1275 C 0 0 0 0 0 0 + 3.5594 3.9009 0.6285 C 0 0 0 0 0 0 + 4.1364 2.8024 -0.0182 C 0 0 0 0 0 0 + 3.3953 1.5988 -0.1777 C 0 0 0 0 0 0 + 1.3051 0.3646 0.1909 N 0 0 0 0 0 0 + 5.4524 2.8986 -0.5022 C 0 0 0 0 0 0 + 6.0640 1.8233 -1.1420 C 0 0 0 0 0 0 + 5.3669 0.6351 -1.3021 C 0 0 0 0 0 0 + 4.0563 0.5249 -0.8264 C 0 0 0 0 0 0 + -0.6469 -4.3665 0.0155 H 0 0 0 0 0 0 + 1.0964 -2.5735 0.1746 H 0 0 0 0 0 0 + -0.1090 0.4341 1.7377 H 0 0 0 0 0 0 + -0.6994 0.9004 0.1286 H 0 0 0 0 0 0 + -2.6170 1.0930 1.1525 H 0 0 0 0 0 0 + -4.3278 0.8341 1.2236 H 0 0 0 0 0 0 + -5.5494 -4.5943 0.3510 H 0 0 0 0 0 0 + -6.4015 -3.0956 0.6747 H 0 0 0 0 0 0 + 0.5183 2.6490 1.3846 H 0 0 0 0 0 0 + 1.8284 4.6847 1.6367 H 0 0 0 0 0 0 + 4.1184 4.8276 0.7566 H 0 0 0 0 0 0 + 1.6182 -0.3438 -0.4646 H 0 0 0 0 0 0 + 6.0190 3.8221 -0.3814 H 0 0 0 0 0 0 + 7.0839 1.9147 -1.5105 H 0 0 0 0 0 0 + 5.8380 -0.2126 -1.7966 H 0 0 0 0 0 0 + 3.5584 -0.4315 -0.9712 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 23 1 0 0 0 + 19 35 1 0 0 0 + 20 21 2 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +34-7 + +> <Family> +N.1 + +> <PC_uM> +307.000000 + +> <TG_uM> +1.100000 + +> <RL_uM> +59.300000 + +> <set> +2 + +$$$$ +34-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -3.3845 -1.5338 -0.3458 N 0 0 0 0 0 0 + -3.3587 -2.8742 -0.4036 C 0 0 0 0 0 0 + -2.2644 -3.6382 -0.3804 N 0 0 0 0 0 0 + -1.1318 -2.9261 -0.2959 C 0 0 0 0 0 0 + -1.0178 -1.5453 -0.2357 C 0 0 0 0 0 0 + -2.2288 -0.8350 -0.2577 C 0 0 0 0 0 0 + 0.1236 -3.4656 -0.2502 N 0 0 0 0 0 0 + 1.0513 -2.4592 -0.1610 C 0 0 0 0 0 0 + 0.3874 -1.2406 -0.1626 C 0 0 0 0 0 0 + 0.9927 0.1358 -0.0861 C 0 0 0 0 0 0 + 3.1675 1.3931 -0.1327 C 0 0 0 0 0 0 + -2.3354 0.5311 -0.1902 N 0 0 0 0 0 0 + -4.5600 -3.5113 -0.4921 N 0 0 0 0 0 0 + 4.5567 1.3439 -0.3172 C 0 0 0 0 0 0 + 5.3502 2.4913 -0.2114 C 0 0 0 0 0 0 + 4.7641 3.7159 0.0898 C 0 0 0 0 0 0 + 3.3886 3.7873 0.2865 C 0 0 0 0 0 0 + 2.6008 2.6345 0.1792 C 0 0 0 0 0 0 + 2.4401 0.2246 -0.2299 N 0 0 0 0 0 0 + 0.3257 -4.4572 -0.2732 H 0 0 0 0 0 0 + 2.1049 -2.7044 -0.1047 H 0 0 0 0 0 0 + 0.7023 0.5601 0.8835 H 0 0 0 0 0 0 + 0.5349 0.7481 -0.8728 H 0 0 0 0 0 0 + -1.5433 1.1485 -0.0956 H 0 0 0 0 0 0 + -3.2599 0.9458 -0.2055 H 0 0 0 0 0 0 + -4.5886 -4.5191 -0.5379 H 0 0 0 0 0 0 + -5.4112 -2.9698 -0.5128 H 0 0 0 0 0 0 + 5.0425 0.3966 -0.5493 H 0 0 0 0 0 0 + 6.4259 2.4231 -0.3633 H 0 0 0 0 0 0 + 5.3770 4.6112 0.1737 H 0 0 0 0 0 0 + 2.9219 4.7413 0.5263 H 0 0 0 0 0 0 + 1.5303 2.7370 0.3439 H 0 0 0 0 0 0 + 2.9134 -0.6136 -0.5585 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 20 1 0 0 0 + 8 9 2 0 0 0 + 8 21 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 22 1 0 0 0 + 10 23 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 +M END +> <Name> +34-8 + +> <Family> +N.1 + +> <PC_uM> +252.000000 + +> <TG_uM> +3.900000 + +> <RL_uM> +>252 + +> <set> +0 + +$$$$ +34-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -5.8158 -4.2268 0.6750 N 0 0 0 0 0 0 + -5.7251 -5.5446 0.4393 C 0 0 0 0 0 0 + -4.5957 -6.2304 0.2517 N 0 0 0 0 0 0 + -3.5005 -5.4596 0.3107 C 0 0 0 0 0 0 + -3.4539 -4.0918 0.5366 C 0 0 0 0 0 0 + -4.6964 -3.4680 0.7355 C 0 0 0 0 0 0 + -2.2212 -5.9176 0.1587 N 0 0 0 0 0 0 + -1.3439 -4.8711 0.2808 C 0 0 0 0 0 0 + -2.0675 -3.7067 0.4975 C 0 0 0 0 0 0 + -1.5184 -2.3174 0.6787 C 0 0 0 0 0 0 + 0.5265 -0.9019 0.3245 C 0 0 0 0 0 0 + -4.8700 -2.1329 0.9988 N 0 0 0 0 0 0 + -6.8926 -6.2456 0.3909 N 0 0 0 0 0 0 + 1.8014 -0.7943 -0.2491 C 0 0 0 0 0 0 + 2.5511 0.3859 -0.1595 C 0 0 0 0 0 0 + 2.0339 1.4913 0.5197 C 0 0 0 0 0 0 + 0.7769 1.3917 1.1222 C 0 0 0 0 0 0 + 0.0344 0.2068 1.0215 C 0 0 0 0 0 0 + -0.1562 -2.0947 0.2089 N 0 0 0 0 0 0 + 2.7958 2.7656 0.6498 C 0 0 0 0 0 0 + 2.6286 3.4937 1.6250 O 0 0 0 0 0 0 + 3.6492 3.0768 -0.3842 N 0 0 0 0 0 0 + 4.4320 4.3186 -0.4148 C 0 0 0 0 0 0 + 5.7291 4.1610 -1.2036 C 0 0 0 0 0 0 + 6.8596 3.6953 -0.3281 C 0 0 0 0 0 0 + 6.8855 3.6368 0.8919 O 0 0 0 0 0 0 + 7.9397 3.3483 -1.0644 O 0 0 0 0 0 0 + 3.5945 5.4382 -1.0419 C 0 0 0 0 0 0 + 2.7199 5.3108 -1.8901 O 0 0 0 0 0 0 + 3.9505 6.6628 -0.5893 O 0 0 0 0 0 0 + -1.9713 -6.8839 -0.0099 H 0 0 0 0 0 0 + -0.2781 -5.0481 0.1995 H 0 0 0 0 0 0 + -1.5766 -2.0851 1.7497 H 0 0 0 0 0 0 + -2.1731 -1.6187 0.1452 H 0 0 0 0 0 0 + -4.1076 -1.4817 1.1101 H 0 0 0 0 0 0 + -5.8121 -1.7855 1.1355 H 0 0 0 0 0 0 + -6.8707 -7.2391 0.2150 H 0 0 0 0 0 0 + -7.7693 -5.7652 0.5274 H 0 0 0 0 0 0 + 2.2327 -1.6426 -0.7802 H 0 0 0 0 0 0 + 3.5418 0.4097 -0.6070 H 0 0 0 0 0 0 + 0.3577 2.2351 1.6681 H 0 0 0 0 0 0 + -0.9404 0.1795 1.5035 H 0 0 0 0 0 0 + 0.2306 -2.8168 -0.3949 H 0 0 0 0 0 0 + 3.6082 2.5261 -1.2371 H 0 0 0 0 0 0 + 4.6170 4.6145 0.6248 H 0 0 0 0 0 0 + 6.0432 5.1194 -1.6342 H 0 0 0 0 0 0 + 5.5990 3.4436 -2.0224 H 0 0 0 0 0 0 + 8.6328 3.0708 -0.4170 H 0 0 0 0 0 0 + 3.3649 7.3062 -1.0570 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 31 1 0 0 0 + 8 9 2 0 0 0 + 8 32 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 33 1 0 0 0 + 10 34 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 37 1 0 0 0 + 13 38 1 0 0 0 + 14 15 1 0 0 0 + 14 39 1 0 0 0 + 15 16 2 0 0 0 + 15 40 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 41 1 0 0 0 + 18 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 23 28 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 48 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 49 1 0 0 0 +M END +> <Name> +34-9 + +> <Family> +N.1 + +> <PC_uM> +0.038000 + +> <TG_uM> +0.210000 + +> <RL_uM> +0.044000 + +> <set> +0 + +$$$$ +35-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -3.3426 -1.0070 -0.0871 N 0 0 0 0 0 0 + -3.8516 -2.2204 -0.3545 C 0 0 0 0 0 0 + -3.1948 -3.2446 -0.9071 N 0 0 0 0 0 0 + -1.9218 -2.9474 -1.2057 C 0 0 0 0 0 0 + -1.2803 -1.7376 -0.9932 C 0 0 0 0 0 0 + -2.0509 -0.7375 -0.3843 C 0 0 0 0 0 0 + -1.0306 -3.8111 -1.7814 N 0 0 0 0 0 0 + 0.1710 -3.1739 -1.9648 C 0 0 0 0 0 0 + 0.0574 -1.8734 -1.4966 C 0 0 0 0 0 0 + 1.1263 -0.8141 -1.5486 C 0 0 0 0 0 0 + 2.1574 1.0766 -0.3219 C 0 0 0 0 0 0 + -1.5631 0.5028 -0.0538 N 0 0 0 0 0 0 + -5.1587 -2.4262 -0.0277 N 0 0 0 0 0 0 + 3.0799 1.3773 -1.3420 C 0 0 0 0 0 0 + 3.7557 2.6025 -1.3941 C 0 0 0 0 0 0 + 3.5123 3.5553 -0.4115 C 0 0 0 0 0 0 + 2.5988 3.2886 0.6133 C 0 0 0 0 0 0 + 1.9194 2.0652 0.6665 C 0 0 0 0 0 0 + 1.4999 -0.1684 -0.2758 N 0 0 0 0 0 0 + 0.9821 1.7517 1.6228 O 0 0 0 0 0 0 + 0.6915 2.7355 2.6115 C 0 0 0 0 0 0 + 4.6214 2.7362 -2.4452 O 0 0 0 0 0 0 + 5.3306 3.9709 -2.5409 C 0 0 0 0 0 0 + 1.9637 -1.0547 0.7970 C 0 0 0 0 0 0 + -1.2398 -4.7673 -2.0396 H 0 0 0 0 0 0 + 0.9995 -3.6992 -2.4252 H 0 0 0 0 0 0 + 0.7656 -0.0484 -2.2498 H 0 0 0 0 0 0 + 2.0254 -1.2552 -1.9999 H 0 0 0 0 0 0 + -0.5558 0.6570 -0.0479 H 0 0 0 0 0 0 + -2.1514 1.1401 0.4667 H 0 0 0 0 0 0 + -5.5836 -3.3232 -0.2095 H 0 0 0 0 0 0 + -5.6907 -1.6788 0.3925 H 0 0 0 0 0 0 + 3.3066 0.6420 -2.1113 H 0 0 0 0 0 0 + 4.0116 4.5205 -0.4070 H 0 0 0 0 0 0 + 2.4384 4.0677 1.3538 H 0 0 0 0 0 0 + -0.0727 2.3219 3.2766 H 0 0 0 0 0 0 + 0.2806 3.6425 2.1564 H 0 0 0 0 0 0 + 1.5758 2.9573 3.2178 H 0 0 0 0 0 0 + 5.9694 3.9194 -3.4278 H 0 0 0 0 0 0 + 5.9782 4.1206 -1.6708 H 0 0 0 0 0 0 + 4.6415 4.8113 -2.6740 H 0 0 0 0 0 0 + 2.0463 -0.5414 1.7604 H 0 0 0 0 0 0 + 2.9454 -1.4729 0.5473 H 0 0 0 0 0 0 + 1.2679 -1.8864 0.9458 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 35 1 0 0 0 + 18 20 1 0 0 0 + 19 24 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +35-2 + +> <Family> +N.1 + +> <PC_uM> +>12 + +> <TG_uM> +3.400000 + +> <RL_uM> +>12 + +> <set> +0 + +$$$$ +35-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -2.8975 -1.0008 -0.4382 N 0 0 0 0 0 0 + -3.3938 -2.2463 -0.5091 C 0 0 0 0 0 0 + -2.6895 -3.3628 -0.7161 N 0 0 0 0 0 0 + -1.3776 -3.1314 -0.8675 C 0 0 0 0 0 0 + -0.7415 -1.9010 -0.8241 C 0 0 0 0 0 0 + -1.5687 -0.7946 -0.5832 C 0 0 0 0 0 0 + -0.4341 -4.0959 -1.0951 N 0 0 0 0 0 0 + 0.8006 -3.5093 -1.2150 C 0 0 0 0 0 0 + 0.6552 -2.1393 -1.0578 C 0 0 0 0 0 0 + 1.7521 -1.1103 -1.1476 C 0 0 0 0 0 0 + 2.5718 1.0034 -0.0835 C 0 0 0 0 0 0 + -1.1080 0.4937 -0.4732 N 0 0 0 0 0 0 + -4.7408 -2.3828 -0.3526 N 0 0 0 0 0 0 + 3.2149 1.4303 -1.2568 C 0 0 0 0 0 0 + 3.7789 2.7087 -1.3731 C 0 0 0 0 0 0 + 3.7120 3.6045 -0.3103 C 0 0 0 0 0 0 + 3.0788 3.2144 0.8685 C 0 0 0 0 0 0 + 2.5191 1.9313 0.9730 C 0 0 0 0 0 0 + 2.0047 -0.2624 0.0344 N 0 0 0 0 0 0 + 2.9465 4.2667 2.2361 Cl 0 0 0 0 0 0 + 4.4251 5.1649 -0.5136 Cl 0 0 0 0 0 0 + 1.9075 -0.8812 1.3592 C 0 0 0 0 0 0 + -0.6296 -5.0863 -1.1713 H 0 0 0 0 0 0 + 1.6751 -4.1189 -1.4100 H 0 0 0 0 0 0 + 1.4814 -0.4794 -2.0052 H 0 0 0 0 0 0 + 2.6918 -1.6127 -1.4123 H 0 0 0 0 0 0 + -0.1124 0.6812 -0.4210 H 0 0 0 0 0 0 + -1.7572 1.2344 -0.2410 H 0 0 0 0 0 0 + -5.1581 -3.3005 -0.3971 H 0 0 0 0 0 0 + -5.3094 -1.5646 -0.1933 H 0 0 0 0 0 0 + 3.3190 0.7687 -2.1149 H 0 0 0 0 0 0 + 4.2717 2.9877 -2.3021 H 0 0 0 0 0 0 + 2.0157 1.6710 1.9018 H 0 0 0 0 0 0 + 1.0394 -0.4905 1.9004 H 0 0 0 0 0 0 + 2.8122 -0.6966 1.9501 H 0 0 0 0 0 0 + 1.8019 -1.9691 1.3011 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 33 1 0 0 0 + 19 22 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +35-3 + +> <Family> +N.1 + +> <PC_uM> +28.300000 + +> <TG_uM> +1.000000 + +> <RL_uM> +3.000000 + +> <set> +2 + +$$$$ +35-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 45 0 0 0 0 0 0 0 0999 V2000 + -4.3833 -1.3747 0.5904 N 0 0 0 0 0 0 + -4.4115 -2.5894 0.0210 C 0 0 0 0 0 0 + -3.3561 -3.2606 -0.4448 N 0 0 0 0 0 0 + -2.2025 -2.5962 -0.2854 C 0 0 0 0 0 0 + -2.0332 -1.3461 0.2915 C 0 0 0 0 0 0 + -3.2081 -0.7196 0.7371 C 0 0 0 0 0 0 + -0.9789 -3.0584 -0.6844 N 0 0 0 0 0 0 + -0.0186 -2.1304 -0.3775 C 0 0 0 0 0 0 + -0.6252 -1.0532 0.2528 C 0 0 0 0 0 0 + 0.0472 0.1928 0.7691 C 0 0 0 0 0 0 + 2.2284 1.3341 0.7250 C 0 0 0 0 0 0 + -3.2625 0.5259 1.3096 N 0 0 0 0 0 0 + -5.6299 -3.1886 -0.0944 N 0 0 0 0 0 0 + 1.8333 2.5191 1.3703 C 0 0 0 0 0 0 + 2.5454 3.7040 1.1992 C 0 0 0 0 0 0 + 3.6709 3.7263 0.3808 C 0 0 0 0 0 0 + 4.0998 2.5668 -0.2797 C 0 0 0 0 0 0 + 3.3807 1.3544 -0.1149 C 0 0 0 0 0 0 + 1.5133 0.1403 0.9336 N 0 0 0 0 0 0 + 5.2363 2.6026 -1.1052 C 0 0 0 0 0 0 + 5.6723 1.4608 -1.7765 C 0 0 0 0 0 0 + 4.9757 0.2680 -1.6336 C 0 0 0 0 0 0 + 3.8445 0.2172 -0.8156 C 0 0 0 0 0 0 + 2.0227 -0.6595 2.0509 C 0 0 0 0 0 0 + -0.8199 -3.9471 -1.1422 H 0 0 0 0 0 0 + 1.0191 -2.3171 -0.6264 H 0 0 0 0 0 0 + -0.3967 0.4610 1.7359 H 0 0 0 0 0 0 + -0.2148 0.9919 0.0612 H 0 0 0 0 0 0 + -2.4591 1.1255 1.4207 H 0 0 0 0 0 0 + -4.1667 0.8917 1.5845 H 0 0 0 0 0 0 + -5.6996 -4.1011 -0.5196 H 0 0 0 0 0 0 + -6.4534 -2.7120 0.2416 H 0 0 0 0 0 0 + 0.9691 2.5262 2.0321 H 0 0 0 0 0 0 + 2.2252 4.6102 1.7101 H 0 0 0 0 0 0 + 4.2142 4.6638 0.2628 H 0 0 0 0 0 0 + 5.7950 3.5296 -1.2349 H 0 0 0 0 0 0 + 6.5541 1.5062 -2.4129 H 0 0 0 0 0 0 + 5.3077 -0.6258 -2.1586 H 0 0 0 0 0 0 + 3.3129 -0.7300 -0.7284 H 0 0 0 0 0 0 + 3.0989 -0.8411 1.9550 H 0 0 0 0 0 0 + 1.5335 -1.6379 2.0872 H 0 0 0 0 0 0 + 1.8380 -0.1557 3.0066 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 23 1 0 0 0 + 19 24 1 0 0 0 + 20 21 2 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 38 1 0 0 0 + 23 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +35-4 + +> <Family> +N.1 + +> <PC_uM> +209.000000 + +> <TG_uM> +0.870000 + +> <RL_uM> +8.200000 + +> <set> +0 + +$$$$ +35-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -3.6968 -2.8283 -0.3157 N 0 0 0 0 0 0 + -3.6437 -4.1677 -0.2848 C 0 0 0 0 0 0 + -2.5344 -4.9054 -0.3256 N 0 0 0 0 0 0 + -1.4166 -4.1681 -0.3865 C 0 0 0 0 0 0 + -1.3256 -2.7821 -0.4046 C 0 0 0 0 0 0 + -2.5560 -2.1011 -0.3854 C 0 0 0 0 0 0 + -0.1555 -4.6887 -0.4524 N 0 0 0 0 0 0 + 0.7559 -3.6686 -0.5119 C 0 0 0 0 0 0 + 0.0801 -2.4571 -0.4437 C 0 0 0 0 0 0 + 0.7066 -1.0941 -0.4572 C 0 0 0 0 0 0 + 2.6596 0.6772 0.3335 C 0 0 0 0 0 0 + -2.7101 -0.7395 -0.4499 N 0 0 0 0 0 0 + -4.8308 -4.8339 -0.2100 N 0 0 0 0 0 0 + 3.8217 0.8772 -0.4116 C 0 0 0 0 0 0 + 4.2690 2.1721 -0.6892 C 0 0 0 0 0 0 + 3.5596 3.2802 -0.2175 C 0 0 0 0 0 0 + 2.3874 3.0827 0.5414 C 0 0 0 0 0 0 + 1.9466 1.7813 0.8130 C 0 0 0 0 0 0 + 2.1229 -0.9824 0.7022 S 0 0 0 0 0 0 + 1.7499 4.2235 0.9687 O 0 0 0 0 0 0 + 0.5829 4.0607 1.7716 C 0 0 0 0 0 0 + 3.9214 4.5868 -0.4372 O 0 0 0 0 0 0 + 5.1095 4.8184 -1.1907 C 0 0 0 0 0 0 + 0.0608 -5.6775 -0.4666 H 0 0 0 0 0 0 + 1.8140 -3.8937 -0.5788 H 0 0 0 0 0 0 + -0.0119 -0.3314 -0.1560 H 0 0 0 0 0 0 + 1.0491 -0.8648 -1.4719 H 0 0 0 0 0 0 + -1.9484 -0.0965 -0.6012 H 0 0 0 0 0 0 + -3.6513 -0.3635 -0.4641 H 0 0 0 0 0 0 + -4.8361 -5.8430 -0.1940 H 0 0 0 0 0 0 + -5.6945 -4.3130 -0.1808 H 0 0 0 0 0 0 + 4.3937 0.0298 -0.7866 H 0 0 0 0 0 0 + 5.1781 2.2752 -1.2752 H 0 0 0 0 0 0 + 1.0520 1.6027 1.4024 H 0 0 0 0 0 0 + 0.2166 5.0584 2.0306 H 0 0 0 0 0 0 + 0.8175 3.5392 2.7048 H 0 0 0 0 0 0 + -0.2095 3.5489 1.2153 H 0 0 0 0 0 0 + 5.2467 5.9010 -1.2696 H 0 0 0 0 0 0 + 5.0165 4.4190 -2.2057 H 0 0 0 0 0 0 + 5.9866 4.4082 -0.6785 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +35-5 + +> <Family> +N.1 + +> <PC_uM> +11.100000 + +> <TG_uM> +2.600000 + +> <RL_uM> +16.700000 + +> <set> +2 + +$$$$ +35-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -3.2818 -2.0385 -0.6099 N 0 0 0 0 0 0 + -3.3309 -3.3793 -0.6031 C 0 0 0 0 0 0 + -2.2849 -4.2006 -0.4903 N 0 0 0 0 0 0 + -1.1191 -3.5490 -0.3746 C 0 0 0 0 0 0 + -0.9283 -2.1757 -0.3630 C 0 0 0 0 0 0 + -2.0934 -1.4016 -0.4938 C 0 0 0 0 0 0 + 0.0995 -4.1540 -0.2491 N 0 0 0 0 0 0 + 1.0781 -3.1971 -0.1562 C 0 0 0 0 0 0 + 0.4880 -1.9421 -0.2126 C 0 0 0 0 0 0 + 1.1369 -0.5877 -0.1487 C 0 0 0 0 0 0 + 3.3197 1.1042 0.0109 C 0 0 0 0 0 0 + -2.1214 -0.0301 -0.5172 N 0 0 0 0 0 0 + -4.5613 -3.9525 -0.7237 N 0 0 0 0 0 0 + 4.2824 1.4763 -0.9322 C 0 0 0 0 0 0 + 4.6233 2.8211 -1.1030 C 0 0 0 0 0 0 + 4.0101 3.8047 -0.3244 C 0 0 0 0 0 0 + 3.0558 3.4368 0.6305 C 0 0 0 0 0 0 + 2.7156 2.0893 0.7989 C 0 0 0 0 0 0 + 2.9289 -0.6247 0.2129 S 0 0 0 0 0 0 + 2.2640 4.5993 1.6379 Cl 0 0 0 0 0 0 + 4.4757 5.4490 -0.5840 Cl 0 0 0 0 0 0 + 0.2470 -5.1552 -0.2317 H 0 0 0 0 0 0 + 2.1124 -3.5039 -0.0548 H 0 0 0 0 0 0 + 0.6454 -0.0008 0.6340 H 0 0 0 0 0 0 + 0.9878 -0.0805 -1.1085 H 0 0 0 0 0 0 + -1.2940 0.5440 -0.4595 H 0 0 0 0 0 0 + -3.0156 0.4347 -0.6218 H 0 0 0 0 0 0 + -4.6460 -4.9581 -0.7240 H 0 0 0 0 0 0 + -5.3779 -3.3662 -0.8117 H 0 0 0 0 0 0 + 4.7763 0.7261 -1.5481 H 0 0 0 0 0 0 + 5.3710 3.0899 -1.8462 H 0 0 0 0 0 0 + 1.9849 1.8143 1.5561 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 32 1 0 0 0 +M END +> <Name> +35-6 + +> <Family> +N.1 + +> <PC_uM> +58.500000 + +> <TG_uM> +11.600000 + +> <RL_uM> +5.300000 + +> <set> +1 + +$$$$ +35-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 41 0 0 0 0 0 0 0 0999 V2000 + -3.7721 -1.7678 1.3316 N 0 0 0 0 0 0 + -3.8975 -3.0767 1.0640 C 0 0 0 0 0 0 + -2.9840 -3.8459 0.4671 N 0 0 0 0 0 0 + -1.8741 -3.1732 0.1306 C 0 0 0 0 0 0 + -1.6190 -1.8265 0.3436 C 0 0 0 0 0 0 + -2.6394 -1.1106 0.9901 C 0 0 0 0 0 0 + -0.7901 -3.7258 -0.4945 N 0 0 0 0 0 0 + 0.1600 -2.7594 -0.7019 C 0 0 0 0 0 0 + -0.3139 -1.5576 -0.1977 C 0 0 0 0 0 0 + 0.4064 -0.2484 -0.2457 C 0 0 0 0 0 0 + 1.9270 1.6951 0.9538 C 0 0 0 0 0 0 + -2.5727 0.2222 1.3102 N 0 0 0 0 0 0 + -5.0643 -3.6737 1.4375 N 0 0 0 0 0 0 + 1.1869 2.8270 1.3269 C 0 0 0 0 0 0 + 1.6606 4.1037 1.0449 C 0 0 0 0 0 0 + 2.8805 4.2617 0.3929 C 0 0 0 0 0 0 + 3.6485 3.1490 0.0179 C 0 0 0 0 0 0 + 3.1829 1.8379 0.2976 C 0 0 0 0 0 0 + 1.2039 0.0999 1.3611 S 0 0 0 0 0 0 + 4.8792 3.3362 -0.6332 C 0 0 0 0 0 0 + 5.6650 2.2494 -1.0121 C 0 0 0 0 0 0 + 5.2305 0.9589 -0.7438 C 0 0 0 0 0 0 + 4.0084 0.7556 -0.0979 C 0 0 0 0 0 0 + -0.7153 -4.6983 -0.7649 H 0 0 0 0 0 0 + 1.0917 -3.0101 -1.1956 H 0 0 0 0 0 0 + -0.2880 0.5583 -0.5014 H 0 0 0 0 0 0 + 1.1742 -0.2759 -1.0269 H 0 0 0 0 0 0 + -1.7327 0.7676 1.1827 H 0 0 0 0 0 0 + -3.3484 0.6451 1.8052 H 0 0 0 0 0 0 + -5.2033 -4.6565 1.2556 H 0 0 0 0 0 0 + -5.7814 -3.1263 1.8897 H 0 0 0 0 0 0 + 0.2310 2.7252 1.8385 H 0 0 0 0 0 0 + 1.0789 4.9774 1.3331 H 0 0 0 0 0 0 + 3.2312 5.2720 0.1809 H 0 0 0 0 0 0 + 5.2407 4.3413 -0.8516 H 0 0 0 0 0 0 + 6.6162 2.4132 -1.5150 H 0 0 0 0 0 0 + 5.8402 0.1053 -1.0348 H 0 0 0 0 0 0 + 3.7091 -0.2733 0.0964 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 23 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 2 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +35-7 + +> <Family> +N.1 + +> <PC_uM> +10.600000 + +> <TG_uM> +0.810000 + +> <RL_uM> +3.000000 + +> <set> +2 + +$$$$ +35-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 41 0 0 0 0 0 0 0 0999 V2000 + -3.3115 -2.9776 -0.8845 N 0 0 0 0 0 0 + -3.3339 -4.3188 -0.9147 C 0 0 0 0 0 0 + -2.2714 -5.1217 -0.8269 N 0 0 0 0 0 0 + -1.1186 -4.4503 -0.6955 C 0 0 0 0 0 0 + -0.9552 -3.0743 -0.6462 C 0 0 0 0 0 0 + -2.1357 -2.3204 -0.7532 C 0 0 0 0 0 0 + 0.1122 -5.0341 -0.5894 N 0 0 0 0 0 0 + 1.0718 -4.0608 -0.4720 C 0 0 0 0 0 0 + 0.4565 -2.8167 -0.4922 C 0 0 0 0 0 0 + 1.0784 -1.4516 -0.3920 C 0 0 0 0 0 0 + 3.2289 0.2770 -0.2015 C 0 0 0 0 0 0 + -2.1912 -0.9497 -0.7389 N 0 0 0 0 0 0 + -4.5529 -4.9130 -1.0487 N 0 0 0 0 0 0 + 4.1868 0.6858 -1.1312 C 0 0 0 0 0 0 + 4.4989 2.0405 -1.2759 C 0 0 0 0 0 0 + 3.8643 3.0099 -0.4857 C 0 0 0 0 0 0 + 2.9028 2.6023 0.4673 C 0 0 0 0 0 0 + 2.5998 1.2357 0.6005 C 0 0 0 0 0 0 + 2.8715 -1.4631 -0.0341 S 0 0 0 0 0 0 + 4.1667 4.3747 -0.6184 C 0 0 0 0 0 0 + 3.5297 5.3266 0.1793 C 0 0 0 0 0 0 + 2.5841 4.9264 1.1188 C 0 0 0 0 0 0 + 2.2725 3.5732 1.2628 C 0 0 0 0 0 0 + 0.2797 -6.0323 -0.6003 H 0 0 0 0 0 0 + 2.1122 -4.3495 -0.3815 H 0 0 0 0 0 0 + 0.5767 -0.8966 0.4073 H 0 0 0 0 0 0 + 0.9170 -0.9216 -1.3374 H 0 0 0 0 0 0 + -1.3749 -0.3611 -0.6673 H 0 0 0 0 0 0 + -3.0945 -0.4999 -0.8291 H 0 0 0 0 0 0 + -4.6174 -5.9197 -1.0768 H 0 0 0 0 0 0 + -5.3812 -4.3410 -1.1192 H 0 0 0 0 0 0 + 4.6997 -0.0420 -1.7579 H 0 0 0 0 0 0 + 5.2465 2.3312 -2.0132 H 0 0 0 0 0 0 + 1.8712 0.9231 1.3473 H 0 0 0 0 0 0 + 4.9050 4.7084 -1.3470 H 0 0 0 0 0 0 + 3.7735 6.3816 0.0664 H 0 0 0 0 0 0 + 2.0870 5.6679 1.7419 H 0 0 0 0 0 0 + 1.5292 3.2820 2.0045 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 34 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 2 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +35-8 + +> <Family> +N.1 + +> <PC_uM> +929.000000 + +> <TG_uM> +9.200000 + +> <RL_uM> +82.900000 + +> <set> +0 + +$$$$ +35-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 52 54 0 0 0 0 0 0 0 0999 V2000 + -5.1524 -2.7763 0.4460 N 0 0 0 0 0 0 + -5.7762 -3.9580 0.3148 C 0 0 0 0 0 0 + -5.2001 -5.1203 -0.0062 N 0 0 0 0 0 0 + -3.8801 -5.0085 -0.2117 C 0 0 0 0 0 0 + -3.1208 -3.8531 -0.1177 C 0 0 0 0 0 0 + -3.8175 -2.6918 0.2455 C 0 0 0 0 0 0 + -3.0510 -6.0415 -0.5548 N 0 0 0 0 0 0 + -1.7699 -5.5711 -0.7017 C 0 0 0 0 0 0 + -1.7691 -4.2089 -0.4441 C 0 0 0 0 0 0 + -0.5817 -3.2849 -0.5214 C 0 0 0 0 0 0 + 0.5267 -1.3865 0.6788 C 0 0 0 0 0 0 + -3.2231 -1.4674 0.4241 N 0 0 0 0 0 0 + -7.1212 -3.9719 0.5322 N 0 0 0 0 0 0 + 1.0881 -0.8719 -0.5014 C 0 0 0 0 0 0 + 1.7736 0.3550 -0.5360 C 0 0 0 0 0 0 + 1.9261 1.1113 0.6263 C 0 0 0 0 0 0 + 1.3654 0.6293 1.8106 C 0 0 0 0 0 0 + 0.6821 -0.5967 1.8308 C 0 0 0 0 0 0 + -0.1581 -2.5972 0.7144 N 0 0 0 0 0 0 + 2.6372 2.4249 0.6577 C 0 0 0 0 0 0 + 2.4083 3.2295 1.5590 O 0 0 0 0 0 0 + 3.5493 2.6760 -0.3433 N 0 0 0 0 0 0 + 4.2753 3.9498 -0.4402 C 0 0 0 0 0 0 + 5.5913 3.8112 -1.2024 C 0 0 0 0 0 0 + 6.7292 3.4451 -0.2900 C 0 0 0 0 0 0 + 6.7434 3.4615 0.9312 O 0 0 0 0 0 0 + 7.8306 3.0984 -0.9948 O 0 0 0 0 0 0 + 3.3992 4.9908 -1.1466 C 0 0 0 0 0 0 + 2.5526 4.7752 -2.0052 O 0 0 0 0 0 0 + 3.6852 6.2546 -0.7558 O 0 0 0 0 0 0 + -0.2407 -3.3362 1.9770 C 0 0 0 0 0 0 + -3.3488 -7.0002 -0.6851 H 0 0 0 0 0 0 + -0.9714 -6.2473 -0.9836 H 0 0 0 0 0 0 + -0.8497 -2.5439 -1.2866 H 0 0 0 0 0 0 + 0.2795 -3.8420 -0.9139 H 0 0 0 0 0 0 + -2.2124 -1.3823 0.4438 H 0 0 0 0 0 0 + -3.7831 -0.6876 0.7443 H 0 0 0 0 0 0 + -7.6313 -4.8386 0.4500 H 0 0 0 0 0 0 + -7.5947 -3.1154 0.7780 H 0 0 0 0 0 0 + 1.0250 -1.4197 -1.4397 H 0 0 0 0 0 0 + 2.1580 0.6952 -1.4935 H 0 0 0 0 0 0 + 1.4524 1.1980 2.7349 H 0 0 0 0 0 0 + 0.2557 -0.9093 2.7824 H 0 0 0 0 0 0 + 3.6957 1.9945 -1.0795 H 0 0 0 0 0 0 + 4.4311 4.3138 0.5827 H 0 0 0 0 0 0 + 5.8682 4.7593 -1.6791 H 0 0 0 0 0 0 + 5.5061 3.0476 -1.9845 H 0 0 0 0 0 0 + 8.5264 2.8876 -0.3258 H 0 0 0 0 0 0 + 3.0809 6.8411 -1.2723 H 0 0 0 0 0 0 + -1.0174 -2.9078 2.6195 H 0 0 0 0 0 0 + 0.7169 -3.3197 2.5102 H 0 0 0 0 0 0 + -0.4824 -4.3927 1.8255 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 8 9 2 0 0 0 + 8 33 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 34 1 0 0 0 + 10 35 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 15 1 0 0 0 + 14 40 1 0 0 0 + 15 16 2 0 0 0 + 15 41 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 42 1 0 0 0 + 18 43 1 0 0 0 + 19 31 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 22 23 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 23 28 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 26 2 0 0 0 + 25 27 1 0 0 0 + 27 48 1 0 0 0 + 28 29 2 0 0 0 + 28 30 1 0 0 0 + 30 49 1 0 0 0 + 31 50 1 0 0 0 + 31 51 1 0 0 0 + 31 52 1 0 0 0 +M END +> <Name> +35-10 + +> <Family> +N.1 + +> <PC_uM> +0.044000 + +> <TG_uM> +0.150000 + +> <RL_uM> +0.060000 + +> <set> +1 + +$$$$ +36-7a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.8806 -2.5981 1.4298 N 0 0 0 0 0 0 + -4.9417 -3.9288 1.5290 C 0 0 0 0 0 0 + -3.9088 -4.7561 1.4403 N 0 0 0 0 0 0 + -2.7370 -4.1316 1.2464 C 0 0 0 0 0 0 + -2.5260 -2.7655 1.1401 C 0 0 0 0 0 0 + -3.6948 -1.9837 1.2279 C 0 0 0 0 0 0 + -1.3130 -5.0469 1.0938 S 0 0 0 0 0 0 + -0.3690 -3.6434 0.8882 C 0 0 0 0 0 0 + -1.1092 -2.4731 0.9603 C 0 0 0 0 0 0 + -0.5279 -1.0833 0.8390 C 0 0 0 0 0 0 + -3.7437 -0.6175 1.1108 N 0 0 0 0 0 0 + -6.1705 -4.4802 1.7328 N 0 0 0 0 0 0 + 0.9212 -0.9578 0.9607 N 0 0 0 0 0 0 + 1.6277 0.2104 0.7372 C 0 0 0 0 0 0 + 1.0361 1.3926 0.2811 C 0 0 0 0 0 0 + 1.8119 2.5260 0.0272 C 0 0 0 0 0 0 + 3.1886 2.5103 0.2612 C 0 0 0 0 0 0 + 3.8145 1.3303 0.6797 C 0 0 0 0 0 0 + 3.0257 0.1946 0.9105 C 0 0 0 0 0 0 + 5.1762 1.3905 0.8308 O 0 0 0 0 0 0 + 5.8379 0.2015 1.2578 C 0 0 0 0 0 0 + 3.9357 3.6355 0.0060 O 0 0 0 0 0 0 + 4.0143 4.4424 1.1864 C 0 0 0 0 0 0 + 1.1843 3.6729 -0.3883 O 0 0 0 0 0 0 + 1.1415 3.7118 -1.8194 C 0 0 0 0 0 0 + 0.6975 -3.7440 0.7306 H 0 0 0 0 0 0 + -0.9767 -0.4554 1.6175 H 0 0 0 0 0 0 + -0.8437 -0.6972 -0.1384 H 0 0 0 0 0 0 + -2.9525 -0.0359 0.8854 H 0 0 0 0 0 0 + -4.6502 -0.1675 1.1709 H 0 0 0 0 0 0 + -6.2638 -5.4822 1.8091 H 0 0 0 0 0 0 + -6.9804 -3.8821 1.8023 H 0 0 0 0 0 0 + 1.3918 -1.7016 1.4721 H 0 0 0 0 0 0 + -0.0361 1.4572 0.1164 H 0 0 0 0 0 0 + 3.4836 -0.7369 1.2345 H 0 0 0 0 0 0 + 6.9072 0.4230 1.3269 H 0 0 0 0 0 0 + 5.7105 -0.6035 0.5268 H 0 0 0 0 0 0 + 5.4957 -0.1038 2.2520 H 0 0 0 0 0 0 + 4.6248 5.3191 0.9504 H 0 0 0 0 0 0 + 4.4995 3.9014 2.0061 H 0 0 0 0 0 0 + 3.0227 4.7917 1.4940 H 0 0 0 0 0 0 + 0.6350 4.6360 -2.1126 H 0 0 0 0 0 0 + 0.5687 2.8681 -2.2198 H 0 0 0 0 0 0 + 2.1501 3.7261 -2.2461 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 24 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +36-7a + +> <Family> +N.1 + +> <PC_uM> +>10 + +> <TG_uM> +>10 + +> <RL_uM> +>10 + +> <set> +0 + +$$$$ +36-7b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.8859 -1.9527 0.6144 N 0 0 0 0 0 0 + -4.8995 -3.2875 0.6652 C 0 0 0 0 0 0 + -3.8369 -4.0739 0.5533 N 0 0 0 0 0 0 + -2.6876 -3.4013 0.3883 C 0 0 0 0 0 0 + -2.5262 -2.0257 0.3311 C 0 0 0 0 0 0 + -3.7223 -1.2895 0.4411 C 0 0 0 0 0 0 + -1.2299 -4.2571 0.2126 S 0 0 0 0 0 0 + -0.3373 -2.8135 0.0591 C 0 0 0 0 0 0 + -1.1206 -1.6748 0.1664 C 0 0 0 0 0 0 + -0.6003 -0.2556 0.0931 C 0 0 0 0 0 0 + -3.8184 0.0778 0.3742 N 0 0 0 0 0 0 + -6.1087 -3.8891 0.8417 N 0 0 0 0 0 0 + 0.8422 -0.0676 0.1752 N 0 0 0 0 0 0 + 1.5207 1.1350 0.0097 C 0 0 0 0 0 0 + 0.9252 2.3931 -0.2488 C 0 0 0 0 0 0 + 1.7367 3.5203 -0.4427 C 0 0 0 0 0 0 + 3.1281 3.4169 -0.3940 C 0 0 0 0 0 0 + 3.7359 2.1904 -0.1529 C 0 0 0 0 0 0 + 2.9326 1.0651 0.0415 C 0 0 0 0 0 0 + 5.1028 2.2197 -0.1364 O 0 0 0 0 0 0 + 5.7718 0.9841 0.1111 C 0 0 0 0 0 0 + -0.4462 2.4498 -0.2758 O 0 0 0 0 0 0 + -1.0620 3.7047 -0.5557 C 0 0 0 0 0 0 + 0.7322 -2.8718 -0.0977 H 0 0 0 0 0 0 + -1.0554 0.3035 0.9186 H 0 0 0 0 0 0 + -0.9622 0.1481 -0.8604 H 0 0 0 0 0 0 + -3.0448 0.6941 0.1814 H 0 0 0 0 0 0 + -4.7398 0.4940 0.4487 H 0 0 0 0 0 0 + -6.1673 -4.8959 0.8809 H 0 0 0 0 0 0 + -6.9394 -3.3223 0.9273 H 0 0 0 0 0 0 + 1.3679 -0.8427 0.5722 H 0 0 0 0 0 0 + 1.3199 4.5054 -0.6348 H 0 0 0 0 0 0 + 3.7352 4.3075 -0.5489 H 0 0 0 0 0 0 + 3.3883 0.0936 0.2196 H 0 0 0 0 0 0 + 6.8482 1.1803 0.0966 H 0 0 0 0 0 0 + 5.5546 0.2548 -0.6762 H 0 0 0 0 0 0 + 5.5174 0.5903 1.1005 H 0 0 0 0 0 0 + -2.1452 3.5489 -0.5544 H 0 0 0 0 0 0 + -0.7799 4.0701 -1.5485 H 0 0 0 0 0 0 + -0.8309 4.4388 0.2229 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 33 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +36-7b + +> <Family> +N.1 + +> <PC_uM> +>10 + +> <TG_uM> +>10 + +> <RL_uM> +>10 + +> <set> +0 + +$$$$ +36-7c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.8183 -2.6819 0.5518 N 0 0 0 0 0 0 + -4.9151 -3.4984 1.6045 C 0 0 0 0 0 0 + -3.9494 -3.7430 2.4808 N 0 0 0 0 0 0 + -2.8034 -3.1003 2.2088 C 0 0 0 0 0 0 + -2.5565 -2.2492 1.1419 C 0 0 0 0 0 0 + -3.6629 -2.0314 0.2979 C 0 0 0 0 0 0 + -1.4674 -3.2879 3.2437 S 0 0 0 0 0 0 + -0.5123 -2.2554 2.2850 C 0 0 0 0 0 0 + -1.1752 -1.7900 1.1601 C 0 0 0 0 0 0 + -0.5398 -0.9021 0.1113 C 0 0 0 0 0 0 + -3.6814 -1.1815 -0.7794 N 0 0 0 0 0 0 + -6.1093 -4.1248 1.7934 N 0 0 0 0 0 0 + 0.9305 -0.9645 -0.0243 N 0 0 0 0 0 0 + 1.7553 0.1435 0.1121 C 0 0 0 0 0 0 + 1.2949 1.4491 -0.1170 C 0 0 0 0 0 0 + 2.1408 2.5549 0.0068 C 0 0 0 0 0 0 + 3.4644 2.3918 0.4119 C 0 0 0 0 0 0 + 3.9725 1.1072 0.6240 C 0 0 0 0 0 0 + 3.1149 0.0055 0.4721 C 0 0 0 0 0 0 + 5.2958 1.0349 0.9771 O 0 0 0 0 0 0 + 5.8472 -0.2632 1.1891 C 0 0 0 0 0 0 + 4.2852 3.4882 0.5221 O 0 0 0 0 0 0 + 4.2192 4.0134 1.8526 C 0 0 0 0 0 0 + 1.6190 3.8040 -0.2178 O 0 0 0 0 0 0 + 1.8374 4.1875 -1.5804 C 0 0 0 0 0 0 + 1.5001 -2.2640 -0.3964 C 0 0 0 0 0 0 + 0.5109 -2.0489 2.5745 H 0 0 0 0 0 0 + -0.8865 0.1114 0.3399 H 0 0 0 0 0 0 + -0.9488 -1.1587 -0.8720 H 0 0 0 0 0 0 + -2.9387 -0.5399 -1.0071 H 0 0 0 0 0 0 + -4.5490 -1.0892 -1.2953 H 0 0 0 0 0 0 + -6.2298 -4.7514 2.5750 H 0 0 0 0 0 0 + -6.8657 -3.9610 1.1457 H 0 0 0 0 0 0 + 0.2735 1.6370 -0.4365 H 0 0 0 0 0 0 + 3.4997 -0.9927 0.6590 H 0 0 0 0 0 0 + 6.9006 -0.1369 1.4546 H 0 0 0 0 0 0 + 5.8019 -0.8631 0.2750 H 0 0 0 0 0 0 + 5.3513 -0.7687 2.0234 H 0 0 0 0 0 0 + 4.8867 4.8788 1.9016 H 0 0 0 0 0 0 + 4.5635 3.2770 2.5868 H 0 0 0 0 0 0 + 3.2063 4.3518 2.0961 H 0 0 0 0 0 0 + 1.4035 5.1819 -1.7203 H 0 0 0 0 0 0 + 1.3369 3.4979 -2.2684 H 0 0 0 0 0 0 + 2.9064 4.2481 -1.8097 H 0 0 0 0 0 0 + 2.2129 -2.1592 -1.2225 H 0 0 0 0 0 0 + 0.7217 -2.9572 -0.7360 H 0 0 0 0 0 0 + 2.0045 -2.7266 0.4586 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 24 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +36-7c + +> <Family> +N.1 + +> <PC_uM> +>10 + +> <TG_uM> +>10 + +> <RL_uM> +>10 + +> <set> +2 + +$$$$ +36-7d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.8758 -1.7789 0.0535 N 0 0 0 0 0 0 + -4.9115 -2.9589 0.6789 C 0 0 0 0 0 0 + -3.8607 -3.6041 1.1687 N 0 0 0 0 0 0 + -2.6982 -2.9654 0.9665 C 0 0 0 0 0 0 + -2.5136 -1.7524 0.3206 C 0 0 0 0 0 0 + -3.6993 -1.1427 -0.1332 C 0 0 0 0 0 0 + -1.2517 -3.6477 1.5439 S 0 0 0 0 0 0 + -0.3335 -2.3485 0.9370 C 0 0 0 0 0 0 + -1.1005 -1.4064 0.2690 C 0 0 0 0 0 0 + -0.5337 -0.1694 -0.3949 C 0 0 0 0 0 0 + -3.7734 0.0799 -0.7524 N 0 0 0 0 0 0 + -6.1324 -3.5439 0.8288 N 0 0 0 0 0 0 + 0.9138 -0.1717 -0.6766 N 0 0 0 0 0 0 + 1.6573 1.0030 -0.4926 C 0 0 0 0 0 0 + 1.2078 2.2964 -0.8506 C 0 0 0 0 0 0 + 2.0300 3.4066 -0.6145 C 0 0 0 0 0 0 + 3.2989 3.2546 -0.0431 C 0 0 0 0 0 0 + 3.7645 1.9900 0.2963 C 0 0 0 0 0 0 + 2.9440 0.8813 0.0685 C 0 0 0 0 0 0 + 4.9798 1.7026 0.8532 O 0 0 0 0 0 0 + 5.8652 2.8010 1.0671 C 0 0 0 0 0 0 + -0.0235 2.3781 -1.4546 O 0 0 0 0 0 0 + -0.4962 3.6713 -1.8253 C 0 0 0 0 0 0 + 1.3770 -1.0171 -1.7799 C 0 0 0 0 0 0 + 0.7401 -2.3370 1.0799 H 0 0 0 0 0 0 + -0.7862 0.6616 0.2778 H 0 0 0 0 0 0 + -1.0588 -0.0073 -1.3433 H 0 0 0 0 0 0 + -2.9933 0.7071 -0.8681 H 0 0 0 0 0 0 + -4.6905 0.4252 -1.0128 H 0 0 0 0 0 0 + -6.2072 -4.4373 1.2925 H 0 0 0 0 0 0 + -6.9531 -3.0839 0.4635 H 0 0 0 0 0 0 + 1.7199 4.4162 -0.8719 H 0 0 0 0 0 0 + 3.8939 4.1504 0.1159 H 0 0 0 0 0 0 + 3.3087 -0.1058 0.3509 H 0 0 0 0 0 0 + 6.7893 2.4035 1.4978 H 0 0 0 0 0 0 + 5.4421 3.5133 1.7829 H 0 0 0 0 0 0 + 6.1206 3.2907 0.1215 H 0 0 0 0 0 0 + -1.4860 3.5460 -2.2745 H 0 0 0 0 0 0 + 0.1556 4.1276 -2.5773 H 0 0 0 0 0 0 + -0.6086 4.3161 -0.9477 H 0 0 0 0 0 0 + 1.2470 -0.5035 -2.7392 H 0 0 0 0 0 0 + 0.8117 -1.9537 -1.8233 H 0 0 0 0 0 0 + 2.4329 -1.2854 -1.6655 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 33 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +36-7d + +> <Family> +N.1 + +> <PC_uM> +>10 + +> <TG_uM> +>10 + +> <RL_uM> +>10 + +> <set> +1 + +$$$$ +36-7e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -4.4193 -3.6997 1.0121 N 0 0 0 0 0 0 + -4.4313 -5.0213 1.2056 C 0 0 0 0 0 0 + -3.3620 -5.8060 1.2302 N 0 0 0 0 0 0 + -2.2079 -5.1449 1.0525 C 0 0 0 0 0 0 + -2.0475 -3.7814 0.8586 C 0 0 0 0 0 0 + -3.2505 -3.0489 0.8261 C 0 0 0 0 0 0 + -0.7413 -6.0037 1.0403 S 0 0 0 0 0 0 + 0.1541 -4.5770 0.7847 C 0 0 0 0 0 0 + -0.6362 -3.4388 0.7358 C 0 0 0 0 0 0 + -0.1041 -2.0366 0.5503 C 0 0 0 0 0 0 + -3.3490 -1.6986 0.6029 N 0 0 0 0 0 0 + -5.6457 -5.6107 1.3874 N 0 0 0 0 0 0 + 1.3239 -1.8365 0.7769 N 0 0 0 0 0 0 + 2.0021 -0.6602 0.5224 C 0 0 0 0 0 0 + 1.4190 0.4591 -0.0728 C 0 0 0 0 0 0 + 2.1614 1.6210 -0.3482 C 0 0 0 0 0 0 + 3.5296 1.6831 -0.0343 C 0 0 0 0 0 0 + 4.1300 0.5571 0.5511 C 0 0 0 0 0 0 + 3.3685 -0.5933 0.8132 C 0 0 0 0 0 0 + 5.7714 0.5136 1.1126 Cl 0 0 0 0 0 0 + 1.3082 2.8684 -1.2033 Cl 0 0 0 0 0 0 + 4.2859 2.8536 -0.3052 N 0 0 0 0 0 0 + 5.5118 2.9099 -0.9415 C 0 0 0 0 0 0 + 5.9237 4.2227 -1.0167 C 0 0 0 0 0 0 + 4.9243 5.0089 -0.4064 C 0 0 0 0 0 0 + 3.9338 4.1504 0.0186 C 0 0 0 0 0 0 + 1.2310 -4.6396 0.6909 H 0 0 0 0 0 0 + -0.6387 -1.3723 1.2389 H 0 0 0 0 0 0 + -0.3541 -1.7407 -0.4764 H 0 0 0 0 0 0 + -2.5723 -1.1027 0.3650 H 0 0 0 0 0 0 + -4.2752 -1.2867 0.5826 H 0 0 0 0 0 0 + -5.7026 -6.6075 1.5349 H 0 0 0 0 0 0 + -6.4813 -5.0449 1.3725 H 0 0 0 0 0 0 + 1.7797 -2.5223 1.3760 H 0 0 0 0 0 0 + 0.3664 0.4452 -0.3471 H 0 0 0 0 0 0 + 3.8539 -1.4537 1.2733 H 0 0 0 0 0 0 + 5.9807 2.0112 -1.3223 H 0 0 0 0 0 0 + 6.8446 4.5724 -1.4694 H 0 0 0 0 0 0 + 4.9249 6.0859 -0.2826 H 0 0 0 0 0 0 + 3.0181 4.3580 0.5582 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 35 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 36 1 0 0 0 + 22 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 37 1 0 0 0 + 24 25 1 0 0 0 + 24 38 1 0 0 0 + 25 26 2 0 0 0 + 25 39 1 0 0 0 + 26 40 1 0 0 0 +M END +> <Name> +36-7e + +> <Family> +N.1 + +> <PC_uM> +>10 + +> <TG_uM> +>10 + +> <RL_uM> +>10 + +> <set> +2 + +$$$$ +37-1e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -3.1357 0.0162 0.7168 N 0 0 0 0 0 0 + -3.3064 -1.2893 0.4648 C 0 0 0 0 0 0 + -2.4473 -2.0787 -0.1806 N 0 0 0 0 0 0 + -1.3381 -1.4354 -0.5725 C 0 0 0 0 0 0 + -1.0299 -0.0962 -0.3711 C 0 0 0 0 0 0 + -2.0091 0.6485 0.3101 C 0 0 0 0 0 0 + -0.3119 -2.0215 -1.2592 N 0 0 0 0 0 0 + 0.6582 -1.0893 -1.5127 C 0 0 0 0 0 0 + 0.2689 0.1229 -0.9587 C 0 0 0 0 0 0 + 2.1007 1.3017 0.0766 C 0 0 0 0 0 0 + -1.9289 1.9872 0.5977 N 0 0 0 0 0 0 + -4.4640 -1.8576 0.9053 N 0 0 0 0 0 0 + 1.7949 1.6719 1.3954 C 0 0 0 0 0 0 + 2.7617 1.5907 2.4002 C 0 0 0 0 0 0 + 4.0455 1.1396 2.1005 C 0 0 0 0 0 0 + 4.3645 0.7686 0.7962 C 0 0 0 0 0 0 + 3.3992 0.8489 -0.2097 C 0 0 0 0 0 0 + 1.0631 1.3906 -1.0203 C 0 0 0 0 0 0 + -0.2877 -2.9938 -1.5394 H 0 0 0 0 0 0 + 1.5520 -1.3698 -2.0574 H 0 0 0 0 0 0 + -1.1525 2.5681 0.3220 H 0 0 0 0 0 0 + -2.7004 2.4253 1.0865 H 0 0 0 0 0 0 + -4.6351 -2.8377 0.7364 H 0 0 0 0 0 0 + -5.1407 -1.2932 1.3969 H 0 0 0 0 0 0 + 0.7984 2.0267 1.6522 H 0 0 0 0 0 0 + 2.5110 1.8804 3.4192 H 0 0 0 0 0 0 + 4.7979 1.0767 2.8846 H 0 0 0 0 0 0 + 5.3668 0.4152 0.5604 H 0 0 0 0 0 0 + 3.6661 0.5530 -1.2239 H 0 0 0 0 0 0 + 0.4468 2.2843 -0.8996 H 0 0 0 0 0 0 + 1.5494 1.4871 -1.9990 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 8 9 2 0 0 0 + 8 20 1 0 0 0 + 9 18 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 10 18 1 0 0 0 + 11 21 1 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 12 24 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 +M END +> <Name> +37-1e + +> <Family> +N.1 + +> <PC_uM> +>189 + +> <TG_uM> +>130 + +> <RL_uM> +270.000000 + +> <set> +2 + +$$$$ +38-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -3.1977 -2.1153 -0.2489 N 0 0 0 0 0 0 + -3.3390 -3.4464 -0.1514 C 0 0 0 0 0 0 + -2.3730 -4.3169 0.1346 N 0 0 0 0 0 0 + -1.1933 -3.7207 0.3362 C 0 0 0 0 0 0 + -0.9090 -2.3659 0.2729 C 0 0 0 0 0 0 + -1.9901 -1.5406 -0.0489 C 0 0 0 0 0 0 + -0.0687 -4.4212 0.6508 O 0 0 0 0 0 0 + 0.9357 -3.5212 0.7960 C 0 0 0 0 0 0 + 0.4848 -2.2326 0.5796 C 0 0 0 0 0 0 + 1.3008 -0.9905 0.6785 C 0 0 0 0 0 0 + -1.9151 -0.1774 -0.1794 N 0 0 0 0 0 0 + -4.5878 -3.9487 -0.3624 N 0 0 0 0 0 0 + 1.7927 -0.4195 -0.9875 S 0 0 0 0 0 0 + 2.5882 1.1166 -0.5528 C 0 0 0 0 0 0 + 2.0944 2.3155 -1.0775 C 0 0 0 0 0 0 + 2.7091 3.5299 -0.7630 C 0 0 0 0 0 0 + 3.8258 3.5517 0.0705 C 0 0 0 0 0 0 + 4.3309 2.3600 0.5871 C 0 0 0 0 0 0 + 3.7162 1.1452 0.2736 C 0 0 0 0 0 0 + 1.9023 -3.9358 1.0558 H 0 0 0 0 0 0 + 2.1999 -1.1840 1.2732 H 0 0 0 0 0 0 + 0.7328 -0.2040 1.1860 H 0 0 0 0 0 0 + -1.0414 0.3275 -0.1295 H 0 0 0 0 0 0 + -2.7486 0.3347 -0.4424 H 0 0 0 0 0 0 + -4.7498 -4.9420 -0.2851 H 0 0 0 0 0 0 + -5.3499 -3.3190 -0.5653 H 0 0 0 0 0 0 + 1.2246 2.3192 -1.7331 H 0 0 0 0 0 0 + 2.3167 4.4596 -1.1717 H 0 0 0 0 0 0 + 4.3063 4.4978 0.3139 H 0 0 0 0 0 0 + 5.2081 2.3743 1.2320 H 0 0 0 0 0 0 + 4.1374 0.2261 0.6761 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 20 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 21 1 0 0 0 + 10 22 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 2 0 0 0 + 16 28 1 0 0 0 + 17 18 1 0 0 0 + 17 29 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 +M END +> <Name> +38-3 + +> <Family> +N.1 + +> <PC_uM> +>26 + +> <TG_uM> +>26 + +> <RL_uM> +252.000000 + +> <set> +0 + +$$$$ +38-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -3.4584 -2.8278 -0.1174 N 0 0 0 0 0 0 + -3.4816 -4.1580 0.0596 C 0 0 0 0 0 0 + -2.4550 -4.9139 0.4421 N 0 0 0 0 0 0 + -1.3436 -4.1990 0.6454 C 0 0 0 0 0 0 + -1.1799 -2.8302 0.5013 C 0 0 0 0 0 0 + -2.3190 -2.1305 0.0928 C 0 0 0 0 0 0 + -0.1748 -4.7721 1.0442 O 0 0 0 0 0 0 + 0.7396 -3.7772 1.1587 C 0 0 0 0 0 0 + 0.1855 -2.5519 0.8375 C 0 0 0 0 0 0 + 0.8908 -1.2409 0.8616 C 0 0 0 0 0 0 + -2.3688 -0.7757 -0.1131 N 0 0 0 0 0 0 + -4.6658 -4.7895 -0.1767 N 0 0 0 0 0 0 + 1.4599 -0.7982 -0.8180 S 0 0 0 0 0 0 + 2.2377 0.7775 -0.4320 C 0 0 0 0 0 0 + 1.6197 2.0300 -0.7084 C 0 0 0 0 0 0 + 2.3180 3.2155 -0.3604 C 0 0 0 0 0 0 + 3.5873 3.1343 0.2313 C 0 0 0 0 0 0 + 4.1833 1.9015 0.4825 C 0 0 0 0 0 0 + 3.5134 0.7291 0.1502 C 0 0 0 0 0 0 + 1.7415 4.4724 -0.6081 C 0 0 0 0 0 0 + 0.4835 4.5826 -1.1978 C 0 0 0 0 0 0 + -0.2146 3.4359 -1.5493 C 0 0 0 0 0 0 + 0.3451 2.1784 -1.3096 C 0 0 0 0 0 0 + 1.7291 -4.0848 1.4742 H 0 0 0 0 0 0 + 1.7578 -1.2973 1.5296 H 0 0 0 0 0 0 + 0.2322 -0.4571 1.2485 H 0 0 0 0 0 0 + -1.5625 -0.1760 -0.0202 H 0 0 0 0 0 0 + -3.2407 -0.3596 -0.4178 H 0 0 0 0 0 0 + -4.7338 -5.7894 -0.0597 H 0 0 0 0 0 0 + -5.4659 -4.2514 -0.4752 H 0 0 0 0 0 0 + 4.1300 4.0404 0.5011 H 0 0 0 0 0 0 + 5.1715 1.8558 0.9364 H 0 0 0 0 0 0 + 3.9986 -0.2254 0.3506 H 0 0 0 0 0 0 + 2.2731 5.3855 -0.3409 H 0 0 0 0 0 0 + 0.0518 5.5645 -1.3823 H 0 0 0 0 0 0 + -1.1965 3.5140 -2.0124 H 0 0 0 0 0 0 + -0.2357 1.3067 -1.6069 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 31 1 0 0 0 + 18 19 2 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +38-4 + +> <Family> +N.1 + +> <PC_uM> +19.000000 + +> <TG_uM> +19.000000 + +> <RL_uM> +23.000000 + +> <set> +0 + +$$$$ +38-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -3.4608 -3.4653 -0.0093 N 0 0 0 0 0 0 + -3.5498 -4.8020 0.0748 C 0 0 0 0 0 0 + -2.5418 -5.6407 0.3056 N 0 0 0 0 0 0 + -1.3757 -5.0049 0.4607 C 0 0 0 0 0 0 + -1.1430 -3.6400 0.4028 C 0 0 0 0 0 0 + -2.2666 -2.8499 0.1442 C 0 0 0 0 0 0 + -0.2134 -5.6683 0.7113 O 0 0 0 0 0 0 + 0.7646 -4.7349 0.8203 C 0 0 0 0 0 0 + 0.2587 -3.4608 0.6426 C 0 0 0 0 0 0 + 1.0344 -2.1914 0.7135 C 0 0 0 0 0 0 + -2.2457 -1.4833 0.0299 N 0 0 0 0 0 0 + -4.7875 -5.3470 -0.0927 N 0 0 0 0 0 0 + 1.4173 -1.5906 -0.9710 S 0 0 0 0 0 0 + 2.1480 -0.0132 -0.5706 C 0 0 0 0 0 0 + 1.5807 1.1539 -1.0943 C 0 0 0 0 0 0 + 2.1339 2.4161 -0.8161 C 0 0 0 0 0 0 + 3.2864 2.5032 -0.0020 C 0 0 0 0 0 0 + 3.8549 1.3268 0.5082 C 0 0 0 0 0 0 + 3.2928 0.0793 0.2228 C 0 0 0 0 0 0 + 3.8396 3.7636 0.2755 C 0 0 0 0 0 0 + 3.2635 4.9245 -0.2431 C 0 0 0 0 0 0 + 2.1291 4.8398 -1.0450 C 0 0 0 0 0 0 + 1.5674 3.5940 -1.3302 C 0 0 0 0 0 0 + 1.7569 -5.1178 1.0267 H 0 0 0 0 0 0 + 1.9702 -2.3566 1.2584 H 0 0 0 0 0 0 + 0.4660 -1.4307 1.2585 H 0 0 0 0 0 0 + -1.3895 -0.9473 0.0467 H 0 0 0 0 0 0 + -3.1083 -0.9977 -0.1850 H 0 0 0 0 0 0 + -4.9080 -6.3476 -0.0385 H 0 0 0 0 0 0 + -5.5772 -4.7435 -0.2684 H 0 0 0 0 0 0 + 0.6943 1.0854 -1.7245 H 0 0 0 0 0 0 + 4.7475 1.3702 1.1317 H 0 0 0 0 0 0 + 3.7707 -0.8130 0.6226 H 0 0 0 0 0 0 + 4.7281 3.8513 0.9001 H 0 0 0 0 0 0 + 3.7026 5.8955 -0.0204 H 0 0 0 0 0 0 + 1.6793 5.7446 -1.4503 H 0 0 0 0 0 0 + 0.6793 3.5503 -1.9599 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +38-5 + +> <Family> +N.1 + +> <PC_uM> +0.650000 + +> <TG_uM> +11.600000 + +> <RL_uM> +12.300000 + +> <set> +0 + +$$$$ +38-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 41 0 0 0 0 0 0 0 0999 V2000 + -3.8172 -3.1228 -0.0227 N 0 0 0 0 0 0 + -3.6013 -4.1542 0.8085 C 0 0 0 0 0 0 + -2.4387 -4.4730 1.3739 N 0 0 0 0 0 0 + -1.4534 -3.6425 1.0163 C 0 0 0 0 0 0 + -1.5347 -2.5528 0.1646 C 0 0 0 0 0 0 + -2.8030 -2.2962 -0.3633 C 0 0 0 0 0 0 + -0.1809 -3.7815 1.4784 O 0 0 0 0 0 0 + 0.5566 -2.7885 0.9217 C 0 0 0 0 0 0 + -0.2144 -1.9995 0.0891 C 0 0 0 0 0 0 + 0.2257 -0.8142 -0.7122 C 0 0 0 0 0 0 + -3.1015 -1.2562 -1.2057 N 0 0 0 0 0 0 + -4.6726 -4.9448 1.0980 N 0 0 0 0 0 0 + 1.6672 -0.6334 -0.8823 N 0 0 0 0 0 0 + 2.3403 0.4016 -0.2325 C 0 0 0 0 0 0 + 2.0192 1.7812 -0.4007 C 0 0 0 0 0 0 + 2.6943 2.7488 0.3909 C 0 0 0 0 0 0 + 3.6743 2.3433 1.3071 C 0 0 0 0 0 0 + 4.0028 0.9995 1.4484 C 0 0 0 0 0 0 + 3.3402 0.0413 0.6862 C 0 0 0 0 0 0 + 2.3903 4.1137 0.2504 C 0 0 0 0 0 0 + 1.4427 4.5475 -0.6749 C 0 0 0 0 0 0 + 0.7945 3.6220 -1.4812 C 0 0 0 0 0 0 + 1.0849 2.2615 -1.3504 C 0 0 0 0 0 0 + 1.6022 -2.7709 1.2033 H 0 0 0 0 0 0 + -0.2394 0.0728 -0.2652 H 0 0 0 0 0 0 + -0.1939 -0.9125 -1.7206 H 0 0 0 0 0 0 + -2.4289 -0.5644 -1.5016 H 0 0 0 0 0 0 + -4.0580 -1.1496 -1.5236 H 0 0 0 0 0 0 + -4.5610 -5.7353 1.7156 H 0 0 0 0 0 0 + -5.5707 -4.7384 0.6862 H 0 0 0 0 0 0 + 2.1876 -1.4961 -1.0359 H 0 0 0 0 0 0 + 4.2006 3.0774 1.9169 H 0 0 0 0 0 0 + 4.7690 0.6963 2.1596 H 0 0 0 0 0 0 + 3.5993 -1.0071 0.8285 H 0 0 0 0 0 0 + 2.9003 4.8586 0.8612 H 0 0 0 0 0 0 + 1.2217 5.6088 -0.7722 H 0 0 0 0 0 0 + 0.0664 3.9548 -2.2188 H 0 0 0 0 0 0 + 0.5800 1.5684 -2.0213 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 23 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 2 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +38-6 + +> <Family> +N.1 + +> <PC_uM> +13.500000 + +> <TG_uM> +37.000000 + +> <RL_uM> +12.000000 + +> <set> +0 + +$$$$ +38-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 41 0 0 0 0 0 0 0 0999 V2000 + -3.9242 -3.4569 0.0312 N 0 0 0 0 0 0 + -3.8057 -4.7925 0.0903 C 0 0 0 0 0 0 + -2.6641 -5.4740 0.1527 N 0 0 0 0 0 0 + -1.5928 -4.6740 0.1581 C 0 0 0 0 0 0 + -1.5710 -3.2891 0.1103 C 0 0 0 0 0 0 + -2.8230 -2.6721 0.0351 C 0 0 0 0 0 0 + -0.3230 -5.1612 0.2076 O 0 0 0 0 0 0 + 0.5146 -4.0947 0.1936 C 0 0 0 0 0 0 + -0.1897 -2.9056 0.1510 C 0 0 0 0 0 0 + 0.3693 -1.5173 0.1232 C 0 0 0 0 0 0 + -3.0235 -1.3179 -0.0435 N 0 0 0 0 0 0 + -4.9622 -5.5129 0.0828 N 0 0 0 0 0 0 + 1.7555 -1.3630 0.5473 N 0 0 0 0 0 0 + 2.4631 -0.1776 0.4917 C 0 0 0 0 0 0 + 1.9527 1.0066 -0.0555 C 0 0 0 0 0 0 + 2.7186 2.1885 -0.1228 C 0 0 0 0 0 0 + 4.0434 2.1840 0.3635 C 0 0 0 0 0 0 + 4.5640 1.0005 0.8996 C 0 0 0 0 0 0 + 3.7835 -0.1597 0.9558 C 0 0 0 0 0 0 + 4.8088 3.3600 0.2971 C 0 0 0 0 0 0 + 4.2721 4.5292 -0.2439 C 0 0 0 0 0 0 + 2.9662 4.5363 -0.7248 C 0 0 0 0 0 0 + 2.1944 3.3742 -0.6651 C 0 0 0 0 0 0 + 1.5712 -4.3319 0.2194 H 0 0 0 0 0 0 + -0.2504 -0.8829 0.7678 H 0 0 0 0 0 0 + 0.2628 -1.1532 -0.9066 H 0 0 0 0 0 0 + -2.2754 -0.6416 -0.0798 H 0 0 0 0 0 0 + -3.9744 -0.9719 -0.1027 H 0 0 0 0 0 0 + -4.9269 -6.5208 0.1246 H 0 0 0 0 0 0 + -5.8482 -5.0318 0.0349 H 0 0 0 0 0 0 + 2.1493 -2.1238 1.0972 H 0 0 0 0 0 0 + 0.9345 1.0333 -0.4394 H 0 0 0 0 0 0 + 5.5849 0.9652 1.2779 H 0 0 0 0 0 0 + 4.2277 -1.0626 1.3737 H 0 0 0 0 0 0 + 5.8334 3.3735 0.6677 H 0 0 0 0 0 0 + 4.8752 5.4343 -0.2898 H 0 0 0 0 0 0 + 2.5457 5.4471 -1.1476 H 0 0 0 0 0 0 + 1.1744 3.4021 -1.0475 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 2 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 +M END +> <Name> +38-7 + +> <Family> +N.1 + +> <PC_uM> +41.000000 + +> <TG_uM> +38.000000 + +> <RL_uM> +36.500000 + +> <set> +0 + +$$$$ +38-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -3.8985 -3.2667 -0.2614 N 0 0 0 0 0 0 + -3.8414 -4.5829 -0.0028 C 0 0 0 0 0 0 + -2.7509 -5.2673 0.3372 N 0 0 0 0 0 0 + -1.6633 -4.4924 0.4027 C 0 0 0 0 0 0 + -1.5813 -3.1302 0.1629 C 0 0 0 0 0 0 + -2.7822 -2.5078 -0.1874 C 0 0 0 0 0 0 + -0.4372 -4.9835 0.7328 O 0 0 0 0 0 0 + 0.4311 -3.9416 0.7059 C 0 0 0 0 0 0 + -0.2102 -2.7667 0.3614 C 0 0 0 0 0 0 + 0.3952 -1.4076 0.2249 C 0 0 0 0 0 0 + -2.9120 -1.1710 -0.4642 N 0 0 0 0 0 0 + -5.0090 -5.2788 -0.0979 N 0 0 0 0 0 0 + 1.8000 -1.4299 0.5136 O 0 0 0 0 0 0 + 2.4758 -0.2439 0.4300 C 0 0 0 0 0 0 + 1.9292 0.9929 0.0817 C 0 0 0 0 0 0 + 2.7334 2.1480 0.0310 C 0 0 0 0 0 0 + 4.1106 2.0526 0.3364 C 0 0 0 0 0 0 + 4.6482 0.8062 0.6842 C 0 0 0 0 0 0 + 3.8360 -0.3292 0.7296 C 0 0 0 0 0 0 + 4.9107 3.2055 0.2854 C 0 0 0 0 0 0 + 4.3602 4.4397 -0.0629 C 0 0 0 0 0 0 + 3.0051 4.5362 -0.3642 C 0 0 0 0 0 0 + 2.1968 3.3987 -0.3177 C 0 0 0 0 0 0 + 1.4588 -4.1822 0.9506 H 0 0 0 0 0 0 + -0.1099 -0.7326 0.9268 H 0 0 0 0 0 0 + 0.2406 -1.0627 -0.8050 H 0 0 0 0 0 0 + -2.1427 -0.5181 -0.4386 H 0 0 0 0 0 0 + -3.8278 -0.8127 -0.7096 H 0 0 0 0 0 0 + -5.0194 -6.2708 0.0875 H 0 0 0 0 0 0 + -5.8576 -4.7951 -0.3523 H 0 0 0 0 0 0 + 0.8733 1.0922 -0.1577 H 0 0 0 0 0 0 + 5.7062 0.7062 0.9238 H 0 0 0 0 0 0 + 4.2756 -1.2874 1.0025 H 0 0 0 0 0 0 + 5.9738 3.1506 0.5178 H 0 0 0 0 0 0 + 4.9913 5.3261 -0.0988 H 0 0 0 0 0 0 + 2.5742 5.4984 -0.6361 H 0 0 0 0 0 0 + 1.1384 3.4983 -0.5574 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +38-8 + +> <Family> +N.1 + +> <PC_uM> +14.000000 + +> <TG_uM> +>42 + +> <RL_uM> +60.300000 + +> <set> +2 + +$$$$ +38-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -4.8295 -2.2379 -2.1067 N 0 0 0 0 0 0 + -4.9408 -3.3170 -1.3166 C 0 0 0 0 0 0 + -4.0019 -3.7855 -0.4979 N 0 0 0 0 0 0 + -2.8867 -3.0486 -0.5259 C 0 0 0 0 0 0 + -2.6414 -1.9122 -1.2814 C 0 0 0 0 0 0 + -3.6880 -1.5129 -2.1182 C 0 0 0 0 0 0 + -1.7957 -3.3567 0.2270 O 0 0 0 0 0 0 + -0.8509 -2.4216 -0.0385 C 0 0 0 0 0 0 + -1.3133 -1.4867 -0.9467 C 0 0 0 0 0 0 + -0.5612 -0.3066 -1.4771 C 0 0 0 0 0 0 + -3.6465 -0.4376 -2.9681 N 0 0 0 0 0 0 + -6.1227 -3.9934 -1.3629 N 0 0 0 0 0 0 + 0.4816 0.2243 -0.6116 N 0 0 0 0 0 0 + 1.3497 1.2493 -0.9479 C 0 0 0 0 0 0 + 1.3989 1.8189 -2.2263 C 0 0 0 0 0 0 + 2.3057 2.8418 -2.5341 C 0 0 0 0 0 0 + 3.1867 3.3169 -1.5666 C 0 0 0 0 0 0 + 3.1701 2.7629 -0.2904 C 0 0 0 0 0 0 + 2.2754 1.7252 0.0045 C 0 0 0 0 0 0 + 2.2275 1.1930 1.2803 O 0 0 0 0 0 0 + 3.3901 0.6342 1.7633 C 0 0 0 0 0 0 + 4.1936 -0.2237 1.0077 C 0 0 0 0 0 0 + 5.3402 -0.7810 1.5768 C 0 0 0 0 0 0 + 5.6752 -0.4924 2.9003 C 0 0 0 0 0 0 + 4.8602 0.3465 3.6604 C 0 0 0 0 0 0 + 3.7127 0.9038 3.0943 C 0 0 0 0 0 0 + 0.0886 -2.5424 0.4872 H 0 0 0 0 0 0 + -1.2703 0.5036 -1.6782 H 0 0 0 0 0 0 + -0.1222 -0.6125 -2.4350 H 0 0 0 0 0 0 + -2.8353 0.1499 -3.0914 H 0 0 0 0 0 0 + -4.4602 -0.2418 -3.5402 H 0 0 0 0 0 0 + -6.2572 -4.8111 -0.7866 H 0 0 0 0 0 0 + -6.8595 -3.6673 -1.9711 H 0 0 0 0 0 0 + 0.4438 -0.0354 0.3726 H 0 0 0 0 0 0 + 0.7297 1.4846 -3.0162 H 0 0 0 0 0 0 + 2.3182 3.2688 -3.5358 H 0 0 0 0 0 0 + 3.8837 4.1178 -1.8061 H 0 0 0 0 0 0 + 3.8506 3.1404 0.4693 H 0 0 0 0 0 0 + 3.9348 -0.4718 -0.0191 H 0 0 0 0 0 0 + 5.9709 -1.4457 0.9887 H 0 0 0 0 0 0 + 6.5706 -0.9271 3.3421 H 0 0 0 0 0 0 + 5.1169 0.5644 4.6953 H 0 0 0 0 0 0 + 3.0759 1.5537 3.6910 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 35 1 0 0 0 + 16 17 2 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 38 1 0 0 0 + 19 20 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 +M END +> <Name> +38-9 + +> <Family> +N.1 + +> <PC_uM> +>12 + +> <TG_uM> +>12 + +> <RL_uM> +>12 + +> <set> +2 + +$$$$ +38-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 46 0 0 0 0 0 0 0 0999 V2000 + -5.0882 -3.1973 0.4029 N 0 0 0 0 0 0 + -5.1393 -4.5086 0.6833 C 0 0 0 0 0 0 + -4.1074 -5.2738 1.0301 N 0 0 0 0 0 0 + -2.9609 -4.5882 1.0880 C 0 0 0 0 0 0 + -2.7676 -3.2384 0.8371 C 0 0 0 0 0 0 + -3.9137 -2.5296 0.4646 C 0 0 0 0 0 0 + -1.7791 -5.1791 1.4135 O 0 0 0 0 0 0 + -0.8278 -4.2141 1.3777 C 0 0 0 0 0 0 + -1.3718 -2.9861 1.0485 C 0 0 0 0 0 0 + -0.6413 -1.6861 0.9157 C 0 0 0 0 0 0 + -3.9401 -1.1969 0.1430 N 0 0 0 0 0 0 + -6.3601 -5.1081 0.6010 N 0 0 0 0 0 0 + 0.6052 -1.5725 1.6637 N 0 0 0 0 0 0 + 1.4767 -0.5053 1.5789 C 0 0 0 0 0 0 + 1.3075 0.5660 0.6935 C 0 0 0 0 0 0 + 2.2407 1.6094 0.6262 C 0 0 0 0 0 0 + 3.3767 1.5802 1.4332 C 0 0 0 0 0 0 + 3.5603 0.5321 2.3286 C 0 0 0 0 0 0 + 2.6230 -0.5049 2.3878 C 0 0 0 0 0 0 + 4.3097 2.5903 1.4454 O 0 0 0 0 0 0 + 4.7935 3.0201 0.2304 C 0 0 0 0 0 0 + 5.2439 2.1414 -0.7584 C 0 0 0 0 0 0 + 5.7631 2.6475 -1.9513 C 0 0 0 0 0 0 + 5.8460 4.0264 -2.1484 C 0 0 0 0 0 0 + 5.4173 4.9021 -1.1505 C 0 0 0 0 0 0 + 4.8975 4.3991 0.0430 C 0 0 0 0 0 0 + 0.1786 -4.5411 1.6097 H 0 0 0 0 0 0 + -1.3014 -0.8760 1.2452 H 0 0 0 0 0 0 + -0.4412 -1.5410 -0.1535 H 0 0 0 0 0 0 + -3.1189 -0.6113 0.1118 H 0 0 0 0 0 0 + -4.8246 -0.7816 -0.1265 H 0 0 0 0 0 0 + -6.4511 -6.0934 0.8004 H 0 0 0 0 0 0 + -7.1668 -4.5613 0.3386 H 0 0 0 0 0 0 + 0.7316 -2.2279 2.4324 H 0 0 0 0 0 0 + 0.4402 0.6223 0.0395 H 0 0 0 0 0 0 + 2.0637 2.4373 -0.0567 H 0 0 0 0 0 0 + 4.4328 0.5089 2.9775 H 0 0 0 0 0 0 + 2.7985 -1.3231 3.0856 H 0 0 0 0 0 0 + 5.2024 1.0649 -0.6095 H 0 0 0 0 0 0 + 6.1086 1.9656 -2.7263 H 0 0 0 0 0 0 + 6.2521 4.4192 -3.0792 H 0 0 0 0 0 0 + 5.4908 5.9776 -1.3014 H 0 0 0 0 0 0 + 4.5702 5.0844 0.8219 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 35 1 0 0 0 + 16 17 2 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 21 26 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 +M END +> <Name> +38-10 + +> <Family> +N.1 + +> <PC_uM> +8.100000 + +> <TG_uM> +32.400000 + +> <RL_uM> +16.200000 + +> <set> +1 + +$$$$ +38-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 45 0 0 0 0 0 0 0 0999 V2000 + -4.2921 -2.1016 0.9309 N 0 0 0 0 0 0 + -4.1924 -3.4397 0.9214 C 0 0 0 0 0 0 + -3.0624 -4.1397 0.9836 N 0 0 0 0 0 0 + -1.9810 -3.3564 1.0527 C 0 0 0 0 0 0 + -1.9385 -1.9706 1.0616 C 0 0 0 0 0 0 + -3.1815 -1.3335 1.0053 C 0 0 0 0 0 0 + -0.7217 -3.8659 1.1342 O 0 0 0 0 0 0 + 0.1307 -2.8139 1.1912 C 0 0 0 0 0 0 + -0.5523 -1.6127 1.1329 C 0 0 0 0 0 0 + 0.0433 -0.2405 1.1679 C 0 0 0 0 0 0 + -3.3682 0.0247 1.0275 N 0 0 0 0 0 0 + -5.3575 -4.1419 0.8446 N 0 0 0 0 0 0 + 1.4112 -0.1296 0.6840 N 0 0 0 0 0 0 + 2.1841 1.0223 0.7256 C 0 0 0 0 0 0 + 1.7268 2.1961 1.3486 C 0 0 0 0 0 0 + 2.5208 3.3444 1.4275 C 0 0 0 0 0 0 + 3.7996 3.3448 0.8884 C 0 0 0 0 0 0 + 4.2833 2.1952 0.2691 C 0 0 0 0 0 0 + 3.4957 1.0283 0.1773 C 0 0 0 0 0 0 + 4.0708 -0.1487 -0.4992 C 0 0 0 0 0 0 + 3.6963 -0.4768 -1.8128 C 0 0 0 0 0 0 + 4.2361 -1.5953 -2.4522 C 0 0 0 0 0 0 + 5.1605 -2.3990 -1.7882 C 0 0 0 0 0 0 + 5.5470 -2.0850 -0.4867 C 0 0 0 0 0 0 + 5.0070 -0.9665 0.1530 C 0 0 0 0 0 0 + 1.1816 -3.0665 1.2673 H 0 0 0 0 0 0 + -0.0077 0.1011 2.2095 H 0 0 0 0 0 0 + -0.5775 0.4300 0.5639 H 0 0 0 0 0 0 + -2.6182 0.6931 1.1201 H 0 0 0 0 0 0 + -4.3149 0.3845 0.9835 H 0 0 0 0 0 0 + -5.3370 -5.1509 0.8346 H 0 0 0 0 0 0 + -6.2355 -3.6462 0.8019 H 0 0 0 0 0 0 + 1.7540 -0.9060 0.1237 H 0 0 0 0 0 0 + 0.7334 2.2457 1.7895 H 0 0 0 0 0 0 + 2.1340 4.2379 1.9148 H 0 0 0 0 0 0 + 4.4202 4.2367 0.9480 H 0 0 0 0 0 0 + 5.2884 2.2078 -0.1527 H 0 0 0 0 0 0 + 2.9739 0.1415 -2.3450 H 0 0 0 0 0 0 + 3.9331 -1.8386 -3.4691 H 0 0 0 0 0 0 + 5.5807 -3.2713 -2.2858 H 0 0 0 0 0 0 + 6.2688 -2.7121 0.0335 H 0 0 0 0 0 0 + 5.3167 -0.7371 1.1721 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 13 33 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 35 1 0 0 0 + 17 18 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 38 1 0 0 0 + 22 23 2 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 +M END +> <Name> +38-11 + +> <Family> +N.1 + +> <PC_uM> +7.700000 + +> <TG_uM> +45.400000 + +> <RL_uM> +137.000000 + +> <set> +1 + +$$$$ +38-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -3.9747 -3.5274 -0.0387 N 0 0 0 0 0 0 + -3.7671 -4.6900 -0.6747 C 0 0 0 0 0 0 + -2.6096 -5.1060 -1.1814 N 0 0 0 0 0 0 + -1.6201 -4.2298 -0.9807 C 0 0 0 0 0 0 + -1.6898 -3.0060 -0.3311 C 0 0 0 0 0 0 + -2.9573 -2.6554 0.1454 C 0 0 0 0 0 0 + -0.3544 -4.4551 -1.4268 O 0 0 0 0 0 0 + 0.3925 -3.3853 -1.0623 C 0 0 0 0 0 0 + -0.3630 -2.4627 -0.3615 C 0 0 0 0 0 0 + 0.1343 -1.1654 0.2056 C 0 0 0 0 0 0 + -3.2625 -1.4811 0.7836 N 0 0 0 0 0 0 + -4.8420 -5.5156 -0.8138 N 0 0 0 0 0 0 + 1.4976 -1.1689 0.7733 N 0 0 0 0 0 0 + 2.4346 -0.1867 0.4858 C 0 0 0 0 0 0 + 2.0701 1.0968 0.0427 C 0 0 0 0 0 0 + 3.0185 2.1003 -0.2514 C 0 0 0 0 0 0 + 4.3910 1.8201 -0.0978 C 0 0 0 0 0 0 + 4.7726 0.5512 0.3475 C 0 0 0 0 0 0 + 3.8099 -0.4262 0.6339 C 0 0 0 0 0 0 + 5.3395 2.8145 -0.3898 C 0 0 0 0 0 0 + 4.9353 4.0763 -0.8277 C 0 0 0 0 0 0 + 3.5808 4.3575 -0.9780 C 0 0 0 0 0 0 + 2.6288 3.3771 -0.6911 C 0 0 0 0 0 0 + 1.7966 -2.1768 1.7941 C 0 0 0 0 0 0 + 1.4354 -3.4173 -1.3538 H 0 0 0 0 0 0 + -0.5377 -0.8173 0.9958 H 0 0 0 0 0 0 + 0.0507 -0.4459 -0.6176 H 0 0 0 0 0 0 + -2.6048 -0.7301 0.9278 H 0 0 0 0 0 0 + -4.2216 -1.3253 1.0725 H 0 0 0 0 0 0 + -4.7356 -6.4050 -1.2790 H 0 0 0 0 0 0 + -5.7362 -5.2369 -0.4374 H 0 0 0 0 0 0 + 1.0178 1.3597 -0.0544 H 0 0 0 0 0 0 + 5.8256 0.3028 0.4757 H 0 0 0 0 0 0 + 4.1723 -1.3995 0.9610 H 0 0 0 0 0 0 + 6.4041 2.6123 -0.2766 H 0 0 0 0 0 0 + 5.6791 4.8393 -1.0507 H 0 0 0 0 0 0 + 3.2627 5.3413 -1.3190 H 0 0 0 0 0 0 + 1.5736 3.6190 -0.8153 H 0 0 0 0 0 0 + 2.2645 -1.7213 2.6744 H 0 0 0 0 0 0 + 2.4611 -2.9488 1.3922 H 0 0 0 0 0 0 + 0.8849 -2.6724 2.1463 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 2 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 +M END +> <Name> +38-12 + +> <Family> +N.1 + +> <PC_uM> +14.800000 + +> <TG_uM> +23.600000 + +> <RL_uM> +14.600000 + +> <set> +2 + +$$$$ +38-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 32 34 0 0 0 0 0 0 0 0999 V2000 + -3.8997 -2.2266 -0.5305 N 0 0 0 0 0 0 + -3.8510 -3.5045 -0.1233 C 0 0 0 0 0 0 + -2.7969 -4.1139 0.4142 N 0 0 0 0 0 0 + -1.7362 -3.3058 0.5121 C 0 0 0 0 0 0 + -1.6458 -1.9782 0.1254 C 0 0 0 0 0 0 + -2.8124 -1.4308 -0.4162 C 0 0 0 0 0 0 + -0.5539 -3.7206 1.0430 O 0 0 0 0 0 0 + 0.2966 -2.6652 0.9974 C 0 0 0 0 0 0 + -0.3070 -1.5605 0.4258 C 0 0 0 0 0 0 + 0.2937 -0.2059 0.1970 C 0 0 0 0 0 0 + -2.9439 -0.1327 -0.8382 N 0 0 0 0 0 0 + -4.9874 -4.2413 -0.2726 N 0 0 0 0 0 0 + 1.7453 -0.1221 0.2412 N 0 0 0 0 0 0 + 2.5379 1.0155 0.2221 C 0 0 0 0 0 0 + 2.1265 2.3576 0.0644 C 0 0 0 0 0 0 + 3.0565 3.4118 0.1166 C 0 0 0 0 0 0 + 4.4095 3.1623 0.3314 C 0 0 0 0 0 0 + 4.8356 1.8536 0.4946 C 0 0 0 0 0 0 + 3.9170 0.8016 0.4440 C 0 0 0 0 0 0 + 0.4930 2.8445 -0.2442 Cl 0 0 0 0 0 0 + 6.5034 1.5244 0.7662 Cl 0 0 0 0 0 0 + 1.2851 -2.8471 1.4012 H 0 0 0 0 0 0 + -0.1315 0.4485 0.9669 H 0 0 0 0 0 0 + -0.0353 0.1393 -0.7891 H 0 0 0 0 0 0 + -2.2099 0.5562 -0.7691 H 0 0 0 0 0 0 + -3.8386 0.1672 -1.2078 H 0 0 0 0 0 0 + -5.0025 -5.2066 0.0218 H 0 0 0 0 0 0 + -5.8093 -3.8142 -0.6736 H 0 0 0 0 0 0 + 2.2301 -1.0139 0.1621 H 0 0 0 0 0 0 + 2.7277 4.4416 -0.0141 H 0 0 0 0 0 0 + 5.1135 3.9896 0.3687 H 0 0 0 0 0 0 + 4.2846 -0.2139 0.5873 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 17 31 1 0 0 0 + 18 19 2 0 0 0 + 18 21 1 0 0 0 + 19 32 1 0 0 0 +M END +> <Name> +38-13 + +> <Family> +N.1 + +> <PC_uM> +50.900000 + +> <TG_uM> +>47 + +> <RL_uM> +71.900000 + +> <set> +1 + +$$$$ +38-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.6905 -2.3952 -0.0914 N 0 0 0 0 0 0 + -3.4929 -3.5877 -0.6727 C 0 0 0 0 0 0 + -2.3272 -4.0633 -1.1041 N 0 0 0 0 0 0 + -1.3173 -3.2134 -0.8864 C 0 0 0 0 0 0 + -1.3764 -1.9626 -0.2883 C 0 0 0 0 0 0 + -2.6522 -1.5534 0.1123 C 0 0 0 0 0 0 + -0.0385 -3.4979 -1.2546 O 0 0 0 0 0 0 + 0.7252 -2.4368 -0.8988 C 0 0 0 0 0 0 + -0.0338 -1.4616 -0.2772 C 0 0 0 0 0 0 + 0.4734 -0.1534 0.2562 C 0 0 0 0 0 0 + -2.9406 -0.3479 0.6989 N 0 0 0 0 0 0 + -4.5888 -4.3827 -0.8335 N 0 0 0 0 0 0 + 1.8333 -0.1594 0.8355 N 0 0 0 0 0 0 + 2.8690 0.6298 0.3607 C 0 0 0 0 0 0 + 2.6479 1.8236 -0.3482 C 0 0 0 0 0 0 + 3.7050 2.6157 -0.8291 C 0 0 0 0 0 0 + 5.0251 2.2295 -0.6099 C 0 0 0 0 0 0 + 5.2769 1.0603 0.1010 C 0 0 0 0 0 0 + 4.2137 0.2805 0.5789 C 0 0 0 0 0 0 + 2.0540 -1.0686 1.9642 C 0 0 0 0 0 0 + 3.2998 4.0679 -1.6824 Cl 0 0 0 0 0 0 + 6.3732 3.1484 -1.1810 Cl 0 0 0 0 0 0 + 1.7776 -2.5126 -1.1387 H 0 0 0 0 0 0 + -0.1997 0.2140 1.0384 H 0 0 0 0 0 0 + 0.3847 0.5530 -0.5762 H 0 0 0 0 0 0 + -2.2583 0.3744 0.8681 H 0 0 0 0 0 0 + -3.9028 -0.1489 0.9450 H 0 0 0 0 0 0 + -4.4936 -5.2888 -1.2672 H 0 0 0 0 0 0 + -5.4902 -4.0524 -0.5235 H 0 0 0 0 0 0 + 1.6380 2.1882 -0.5156 H 0 0 0 0 0 0 + 6.2985 0.7367 0.2924 H 0 0 0 0 0 0 + 4.4742 -0.6313 1.1153 H 0 0 0 0 0 0 + 2.5754 -0.5618 2.7841 H 0 0 0 0 0 0 + 2.6336 -1.9429 1.6470 H 0 0 0 0 0 0 + 1.1051 -1.4332 2.3727 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 1 0 0 0 + 13 20 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 2 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +38-14 + +> <Family> +N.1 + +> <PC_uM> +44.800000 + +> <TG_uM> +>27 + +> <RL_uM> +>27 + +> <set> +1 + +$$$$ +38-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.9838 -2.3918 -0.1032 N 0 0 0 0 0 0 + -3.7867 -3.6052 -0.6410 C 0 0 0 0 0 0 + -2.6209 -4.0952 -1.0541 N 0 0 0 0 0 0 + -1.6109 -3.2407 -0.8617 C 0 0 0 0 0 0 + -1.6687 -1.9709 -0.3055 C 0 0 0 0 0 0 + -2.9456 -1.5430 0.0734 C 0 0 0 0 0 0 + -0.3322 -3.5407 -1.2183 O 0 0 0 0 0 0 + 0.4344 -2.4730 -0.8888 C 0 0 0 0 0 0 + -0.3220 -1.4771 -0.2980 C 0 0 0 0 0 0 + 0.1878 -0.1606 0.2121 C 0 0 0 0 0 0 + -3.2386 -0.3147 0.6083 N 0 0 0 0 0 0 + -4.8820 -4.4044 -0.7742 N 0 0 0 0 0 0 + 1.5423 -0.1642 0.8048 N 0 0 0 0 0 0 + 2.5797 0.6365 0.3520 C 0 0 0 0 0 0 + 2.3598 1.8318 -0.3484 C 0 0 0 0 0 0 + 3.4171 2.6444 -0.7951 C 0 0 0 0 0 0 + 4.7446 2.2830 -0.5525 C 0 0 0 0 0 0 + 4.9895 1.1001 0.1475 C 0 0 0 0 0 0 + 3.9232 0.2992 0.5891 C 0 0 0 0 0 0 + 1.7463 -1.0575 1.9507 C 0 0 0 0 0 0 + 2.9945 4.1004 -1.6376 Cl 0 0 0 0 0 0 + 6.0553 3.2787 -1.1045 Cl 0 0 0 0 0 0 + 6.5938 0.5528 0.5118 Cl 0 0 0 0 0 0 + 1.4890 -2.5631 -1.1194 H 0 0 0 0 0 0 + -0.4894 0.2238 0.9823 H 0 0 0 0 0 0 + 0.1135 0.5304 -0.6342 H 0 0 0 0 0 0 + -2.5619 0.4248 0.7222 H 0 0 0 0 0 0 + -4.2045 -0.1044 0.8341 H 0 0 0 0 0 0 + -4.7867 -5.3281 -1.1698 H 0 0 0 0 0 0 + -5.7824 -4.0709 -0.4630 H 0 0 0 0 0 0 + 1.3480 2.1837 -0.5361 H 0 0 0 0 0 0 + 4.1689 -0.6202 1.1171 H 0 0 0 0 0 0 + 2.2608 -0.5401 2.7682 H 0 0 0 0 0 0 + 2.3286 -1.9373 1.6573 H 0 0 0 0 0 0 + 0.7907 -1.4111 2.3542 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 1 0 0 0 + 13 20 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +38-15 + +> <Family> +N.1 + +> <PC_uM> +284.000000 + +> <TG_uM> +21.500000 + +> <RL_uM> +34.300000 + +> <set> +0 + +$$$$ +38-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.1499 -2.8878 -0.1798 N 0 0 0 0 0 0 + -4.0875 -4.1749 0.1957 C 0 0 0 0 0 0 + -3.0098 -4.8019 0.6615 N 0 0 0 0 0 0 + -1.9403 -4.0016 0.7203 C 0 0 0 0 0 0 + -1.8627 -2.6658 0.3593 C 0 0 0 0 0 0 + -3.0530 -2.1006 -0.1070 C 0 0 0 0 0 0 + -0.7332 -4.4346 1.1760 O 0 0 0 0 0 0 + 0.1200 -3.3825 1.1081 C 0 0 0 0 0 0 + -0.5073 -2.2615 0.5969 C 0 0 0 0 0 0 + 0.0895 -0.9080 0.3674 C 0 0 0 0 0 0 + -3.1979 -0.7929 -0.4934 N 0 0 0 0 0 0 + -5.2352 -4.9017 0.0920 N 0 0 0 0 0 0 + 1.5452 -0.8289 0.3582 N 0 0 0 0 0 0 + 2.2619 0.3479 0.2753 C 0 0 0 0 0 0 + 1.6744 1.6153 0.2659 C 0 0 0 0 0 0 + 2.4569 2.7771 0.2145 C 0 0 0 0 0 0 + 3.8486 2.7001 0.1819 C 0 0 0 0 0 0 + 4.4512 1.4465 0.2051 C 0 0 0 0 0 0 + 3.6618 0.2881 0.2561 C 0 0 0 0 0 0 + 4.4933 3.9041 0.1323 O 0 0 0 0 0 0 + 5.9193 3.8665 0.0925 C 0 0 0 0 0 0 + 1.1283 -3.5780 1.4521 H 0 0 0 0 0 0 + -0.3040 -0.2513 1.1538 H 0 0 0 0 0 0 + -0.2734 -0.5299 -0.5958 H 0 0 0 0 0 0 + -2.4552 -0.1109 -0.4522 H 0 0 0 0 0 0 + -4.1089 -0.4789 -0.8080 H 0 0 0 0 0 0 + -5.2411 -5.8732 0.3654 H 0 0 0 0 0 0 + -6.0751 -4.4603 -0.2523 H 0 0 0 0 0 0 + 2.0461 -1.7004 0.1974 H 0 0 0 0 0 0 + 0.5937 1.7358 0.2926 H 0 0 0 0 0 0 + 1.9643 3.7480 0.2023 H 0 0 0 0 0 0 + 5.5306 1.3234 0.1882 H 0 0 0 0 0 0 + 4.1649 -0.6783 0.2812 H 0 0 0 0 0 0 + 6.2779 4.8994 0.0486 H 0 0 0 0 0 0 + 6.2747 3.3508 -0.8057 H 0 0 0 0 0 0 + 6.3257 3.4099 1.0009 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 22 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 27 1 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 +M END +> <Name> +38-16 + +> <Family> +N.1 + +> <PC_uM> +>31.3 + +> <TG_uM> +>31.3 + +> <RL_uM> +>31.3 + +> <set> +0 + +$$$$ +38-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.1160 -2.4164 0.0712 N 0 0 0 0 0 0 + -3.8884 -3.7256 -0.1122 C 0 0 0 0 0 0 + -2.7403 -4.2702 -0.5061 N 0 0 0 0 0 0 + -1.7884 -3.3561 -0.7198 C 0 0 0 0 0 0 + -1.8870 -1.9800 -0.5757 C 0 0 0 0 0 0 + -3.1337 -1.5129 -0.1476 C 0 0 0 0 0 0 + -0.5362 -3.6989 -1.1284 O 0 0 0 0 0 0 + 0.1714 -2.5499 -1.2524 C 0 0 0 0 0 0 + -0.6036 -1.4503 -0.9323 C 0 0 0 0 0 0 + -0.1440 -0.0242 -0.9770 C 0 0 0 0 0 0 + -3.4455 -0.1974 0.0794 N 0 0 0 0 0 0 + -4.9293 -4.5706 0.1300 N 0 0 0 0 0 0 + 0.6996 0.4277 0.1414 N 0 0 0 0 0 0 + 1.8639 1.1622 -0.0859 C 0 0 0 0 0 0 + 1.9454 2.2066 -1.0446 C 0 0 0 0 0 0 + 3.1521 2.8914 -1.2376 C 0 0 0 0 0 0 + 4.2805 2.5669 -0.4835 C 0 0 0 0 0 0 + 4.2245 1.5600 0.4744 C 0 0 0 0 0 0 + 3.0244 0.8708 0.6665 C 0 0 0 0 0 0 + 0.3227 0.0638 1.5041 C 0 0 0 0 0 0 + 0.7850 2.5224 -1.7123 O 0 0 0 0 0 0 + 0.8359 3.5718 -2.6762 C 0 0 0 0 0 0 + 5.3960 1.3423 1.1458 O 0 0 0 0 0 0 + 5.3872 0.3266 2.1477 C 0 0 0 0 0 0 + 1.1995 -2.6627 -1.5744 H 0 0 0 0 0 0 + -1.0041 0.6470 -1.0614 H 0 0 0 0 0 0 + 0.4033 0.0755 -1.9250 H 0 0 0 0 0 0 + -2.7822 0.5584 -0.0014 H 0 0 0 0 0 0 + -4.3801 0.0292 0.3993 H 0 0 0 0 0 0 + -4.8086 -5.5650 0.0064 H 0 0 0 0 0 0 + -5.8160 -4.1951 0.4327 H 0 0 0 0 0 0 + 3.2510 3.6958 -1.9614 H 0 0 0 0 0 0 + 5.2073 3.1147 -0.6475 H 0 0 0 0 0 0 + 2.9764 0.0649 1.3935 H 0 0 0 0 0 0 + 0.6097 0.8425 2.2201 H 0 0 0 0 0 0 + 0.7959 -0.8790 1.7972 H 0 0 0 0 0 0 + -0.7617 -0.0553 1.5932 H 0 0 0 0 0 0 + -0.1633 3.6709 -3.1111 H 0 0 0 0 0 0 + 1.5290 3.3277 -3.4878 H 0 0 0 0 0 0 + 1.0898 4.5268 -2.2049 H 0 0 0 0 0 0 + 6.3859 0.2903 2.5931 H 0 0 0 0 0 0 + 5.1809 -0.6553 1.7091 H 0 0 0 0 0 0 + 4.6747 0.5652 2.9441 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 1 0 0 0 + 13 20 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 33 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +38-17 + +> <Family> +N.1 + +> <PC_uM> +>27 + +> <TG_uM> +>27 + +> <RL_uM> +>27 + +> <set> +0 + +$$$$ +39-3a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 55 0 0 0 0 0 0 0 0999 V2000 + -6.3428 -3.0905 -0.1332 N 0 0 0 0 0 0 + -6.5604 -4.3946 0.0958 C 0 0 0 0 0 0 + -5.6573 -5.2751 0.5333 N 0 0 0 0 0 0 + -4.4519 -4.7268 0.7424 C 0 0 0 0 0 0 + -4.0947 -3.4006 0.5517 C 0 0 0 0 0 0 + -5.1171 -2.5590 0.0834 C 0 0 0 0 0 0 + -3.3540 -5.4084 1.1884 N 0 0 0 0 0 0 + -2.2914 -4.5468 1.2933 C 0 0 0 0 0 0 + -2.7052 -3.2801 0.9130 C 0 0 0 0 0 0 + -1.8865 -2.0191 0.8747 C 0 0 0 0 0 0 + 0.2877 -0.8408 1.3781 C 0 0 0 0 0 0 + -4.9637 -1.2205 -0.1764 N 0 0 0 0 0 0 + -7.8189 -4.8607 -0.1409 N 0 0 0 0 0 0 + 1.1322 -0.5471 0.2998 C 0 0 0 0 0 0 + 1.8216 0.6691 0.2461 C 0 0 0 0 0 0 + 1.6636 1.6142 1.2672 C 0 0 0 0 0 0 + 0.8237 1.3196 2.3489 C 0 0 0 0 0 0 + 0.1371 0.1035 2.4013 C 0 0 0 0 0 0 + -0.4641 -2.1511 1.4300 C 0 0 0 0 0 0 + 2.3862 2.9206 1.2620 C 0 0 0 0 0 0 + 2.6052 3.5114 2.3175 O 0 0 0 0 0 0 + 2.7622 3.4149 0.0346 N 0 0 0 0 0 0 + 3.4099 4.7198 -0.1293 C 0 0 0 0 0 0 + 2.4015 5.8249 -0.4983 C 0 0 0 0 0 0 + 4.5077 4.6483 -1.1965 C 0 0 0 0 0 0 + 1.1375 5.3813 -0.6888 O 0 0 0 0 0 0 + 2.6693 7.0124 -0.6447 O 0 0 0 0 0 0 + 5.6632 3.7379 -0.7763 C 0 0 0 0 0 0 + 6.7675 3.7275 -1.8015 C 0 0 0 0 0 0 + 7.8145 2.9781 -1.3921 O 0 0 0 0 0 0 + 6.7774 4.2967 -2.8828 O 0 0 0 0 0 0 + -3.3387 -6.3969 1.4054 H 0 0 0 0 0 0 + -1.3334 -4.9202 1.6351 H 0 0 0 0 0 0 + -2.4208 -1.2472 1.4438 H 0 0 0 0 0 0 + -1.8391 -1.6706 -0.1653 H 0 0 0 0 0 0 + -4.0827 -0.7407 -0.0590 H 0 0 0 0 0 0 + -5.7581 -0.6919 -0.5159 H 0 0 0 0 0 0 + -8.0298 -5.8342 0.0209 H 0 0 0 0 0 0 + -8.5313 -4.2267 -0.4708 H 0 0 0 0 0 0 + 1.2671 -1.2677 -0.5064 H 0 0 0 0 0 0 + 2.4918 0.8474 -0.5912 H 0 0 0 0 0 0 + 0.6924 2.0376 3.1565 H 0 0 0 0 0 0 + -0.5161 -0.1013 3.2490 H 0 0 0 0 0 0 + 0.0955 -2.9110 0.8690 H 0 0 0 0 0 0 + -0.4895 -2.5051 2.4692 H 0 0 0 0 0 0 + 2.3980 2.9789 -0.8061 H 0 0 0 0 0 0 + 3.8400 5.0161 0.8349 H 0 0 0 0 0 0 + 4.8981 5.6552 -1.3941 H 0 0 0 0 0 0 + 4.0860 4.2956 -2.1472 H 0 0 0 0 0 0 + 0.6051 6.1772 -0.9264 H 0 0 0 0 0 0 + 5.3112 2.7083 -0.6516 H 0 0 0 0 0 0 + 6.0830 4.0904 0.1726 H 0 0 0 0 0 0 + 8.4825 3.0259 -2.1184 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 8 9 2 0 0 0 + 8 33 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 34 1 0 0 0 + 10 35 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 36 1 0 0 0 + 12 37 1 0 0 0 + 13 38 1 0 0 0 + 13 39 1 0 0 0 + 14 15 1 0 0 0 + 14 40 1 0 0 0 + 15 16 2 0 0 0 + 15 41 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 42 1 0 0 0 + 18 43 1 0 0 0 + 19 44 1 0 0 0 + 19 45 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 22 23 1 0 0 0 + 22 46 1 0 0 0 + 23 24 1 0 0 0 + 23 25 1 0 0 0 + 23 47 1 0 0 0 + 24 26 1 0 0 0 + 24 27 2 0 0 0 + 25 28 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 26 50 1 0 0 0 + 28 29 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 + 29 30 1 0 0 0 + 29 31 2 0 0 0 + 30 53 1 0 0 0 +M END +> <Name> +39-3a + +> <Family> +N.1 + +> <PC_uM> +1.200000 + +> <TG_uM> +1.200000 + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +39-3b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 63 66 0 0 0 0 0 0 0 0999 V2000 + -6.0539 -0.5762 -0.7905 N 0 0 0 0 0 0 + -6.3301 -1.8832 -0.8188 C 0 0 0 0 0 0 + -5.4692 -2.8655 -0.5693 N 0 0 0 0 0 0 + -4.2236 -2.4554 -0.2568 C 0 0 0 0 0 0 + -3.8190 -1.1229 -0.2111 C 0 0 0 0 0 0 + -4.8056 -0.1613 -0.4936 C 0 0 0 0 0 0 + -3.1288 -3.2699 0.0433 N 0 0 0 0 0 0 + -2.0503 -2.4254 0.2642 C 0 0 0 0 0 0 + -2.4288 -1.1033 0.1263 C 0 0 0 0 0 0 + -1.5682 0.1191 0.2929 C 0 0 0 0 0 0 + 0.6743 1.1257 0.8567 C 0 0 0 0 0 0 + -4.5924 1.1943 -0.4954 N 0 0 0 0 0 0 + -7.6072 -2.2395 -1.1318 N 0 0 0 0 0 0 + 1.4480 1.6100 -0.2058 C 0 0 0 0 0 0 + 2.1734 2.7987 -0.0741 C 0 0 0 0 0 0 + 2.1224 3.5264 1.1213 C 0 0 0 0 0 0 + 1.3537 3.0409 2.1867 C 0 0 0 0 0 0 + 0.6309 1.8520 2.0534 C 0 0 0 0 0 0 + -0.1182 -0.1529 0.7079 C 0 0 0 0 0 0 + 2.8894 4.7925 1.3134 C 0 0 0 0 0 0 + 3.2151 5.1546 2.4419 O 0 0 0 0 0 0 + 3.1823 5.5144 0.1799 N 0 0 0 0 0 0 + 3.8714 6.8077 0.2189 C 0 0 0 0 0 0 + 2.8862 7.9921 0.1847 C 0 0 0 0 0 0 + 4.8611 6.9274 -0.9458 C 0 0 0 0 0 0 + 1.5895 7.6320 0.0452 O 0 0 0 0 0 0 + 3.1957 9.1767 0.2507 O 0 0 0 0 0 0 + 6.0053 5.9174 -0.8377 C 0 0 0 0 0 0 + 7.0095 6.0896 -1.9481 C 0 0 0 0 0 0 + 8.0502 5.2394 -1.8091 O 0 0 0 0 0 0 + 6.9496 6.8734 -2.8837 O 0 0 0 0 0 0 + -3.0791 -4.7067 0.1208 C 0 0 0 0 0 0 + -4.2471 -5.4831 0.1285 C 0 0 0 0 0 0 + -4.1805 -6.8798 0.2069 C 0 0 0 0 0 0 + -2.9491 -7.5221 0.2789 C 0 0 0 0 0 0 + -1.7810 -6.7682 0.2746 C 0 0 0 0 0 0 + -1.8425 -5.3719 0.1977 C 0 0 0 0 0 0 + -1.0826 -2.8245 0.5340 H 0 0 0 0 0 0 + -2.0378 0.7684 1.0434 H 0 0 0 0 0 0 + -1.5721 0.6735 -0.6549 H 0 0 0 0 0 0 + -3.6939 1.6086 -0.2949 H 0 0 0 0 0 0 + -5.3664 1.8100 -0.7133 H 0 0 0 0 0 0 + -7.8578 -3.2161 -1.1683 H 0 0 0 0 0 0 + -8.2898 -1.5235 -1.3303 H 0 0 0 0 0 0 + 1.4988 1.0604 -1.1454 H 0 0 0 0 0 0 + 2.7874 3.1257 -0.9096 H 0 0 0 0 0 0 + 1.3065 3.5877 3.1268 H 0 0 0 0 0 0 + 0.0341 1.4967 2.8928 H 0 0 0 0 0 0 + 0.3751 -0.7996 -0.0295 H 0 0 0 0 0 0 + -0.0868 -0.7032 1.6576 H 0 0 0 0 0 0 + 2.7332 5.2634 -0.6947 H 0 0 0 0 0 0 + 4.4025 6.8869 1.1751 H 0 0 0 0 0 0 + 5.2797 7.9420 -0.9731 H 0 0 0 0 0 0 + 4.3364 6.7907 -1.9008 H 0 0 0 0 0 0 + 1.0761 8.4742 0.0298 H 0 0 0 0 0 0 + 5.6169 4.8946 -0.8921 H 0 0 0 0 0 0 + 6.5268 6.0522 0.1164 H 0 0 0 0 0 0 + 8.6514 5.4196 -2.5720 H 0 0 0 0 0 0 + -5.2394 -5.0445 0.0999 H 0 0 0 0 0 0 + -5.0992 -7.4648 0.2161 H 0 0 0 0 0 0 + -2.9005 -8.6077 0.3387 H 0 0 0 0 0 0 + -0.8134 -7.2652 0.3271 H 0 0 0 0 0 0 + -0.8937 -4.8425 0.1781 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 8 9 2 0 0 0 + 8 38 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 39 1 0 0 0 + 10 40 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 41 1 0 0 0 + 12 42 1 0 0 0 + 13 43 1 0 0 0 + 13 44 1 0 0 0 + 14 15 1 0 0 0 + 14 45 1 0 0 0 + 15 16 2 0 0 0 + 15 46 1 0 0 0 + 16 17 1 0 0 0 + 16 20 1 0 0 0 + 17 18 2 0 0 0 + 17 47 1 0 0 0 + 18 48 1 0 0 0 + 19 49 1 0 0 0 + 19 50 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 22 23 1 0 0 0 + 22 51 1 0 0 0 + 23 24 1 0 0 0 + 23 25 1 0 0 0 + 23 52 1 0 0 0 + 24 26 1 0 0 0 + 24 27 2 0 0 0 + 25 28 1 0 0 0 + 25 53 1 0 0 0 + 25 54 1 0 0 0 + 26 55 1 0 0 0 + 28 29 1 0 0 0 + 28 56 1 0 0 0 + 28 57 1 0 0 0 + 29 30 1 0 0 0 + 29 31 2 0 0 0 + 30 58 1 0 0 0 + 32 33 2 0 0 0 + 32 37 1 0 0 0 + 33 34 1 0 0 0 + 33 59 1 0 0 0 + 34 35 2 0 0 0 + 34 60 1 0 0 0 + 35 36 1 0 0 0 + 35 61 1 0 0 0 + 36 37 2 0 0 0 + 36 62 1 0 0 0 + 37 63 1 0 0 0 +M END +> <Name> +39-3b + +> <Family> +N.1 + +> <PC_uM> +>19 + +> <TG_uM> +>19 + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +40-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 38 40 0 0 0 0 0 0 0 0999 V2000 + -4.2864 -0.1220 -0.4442 N 0 0 0 0 0 0 + -4.0852 -1.1344 -1.2924 C 0 0 0 0 0 0 + -2.9049 -1.6488 -1.6133 N 0 0 0 0 0 0 + -1.8741 -1.0534 -0.9934 C 0 0 0 0 0 0 + -1.9371 -0.0027 -0.0934 C 0 0 0 0 0 0 + -3.2385 0.4671 0.1708 C 0 0 0 0 0 0 + -0.2909 -1.5873 -1.2917 S 0 0 0 0 0 0 + 0.3707 -0.4296 -0.2232 C 0 0 0 0 0 0 + -0.6057 0.3633 0.3684 C 0 0 0 0 0 0 + -0.3222 1.4553 1.3532 C 0 0 0 0 0 0 + -3.5415 1.5008 1.0210 N 0 0 0 0 0 0 + -5.1871 -1.6826 -1.8759 N 0 0 0 0 0 0 + 1.8294 -0.3944 -0.0547 C 0 0 0 0 0 0 + 2.4378 -1.3370 0.7919 C 0 0 0 0 0 0 + 3.8192 -1.3378 0.9939 C 0 0 0 0 0 0 + 4.5992 -0.3837 0.3453 C 0 0 0 0 0 0 + 4.0051 0.5650 -0.4984 C 0 0 0 0 0 0 + 2.6224 0.5714 -0.7055 C 0 0 0 0 0 0 + 1.9622 1.4626 -1.5137 O 0 0 0 0 0 0 + 2.7422 2.4711 -2.1518 C 0 0 0 0 0 0 + 4.2761 -2.3102 1.8398 O 0 0 0 0 0 0 + 5.6839 -2.3533 2.0688 C 0 0 0 0 0 0 + -0.6393 2.4218 0.9487 H 0 0 0 0 0 0 + 0.7418 1.5327 1.5955 H 0 0 0 0 0 0 + -0.8546 1.2685 2.2912 H 0 0 0 0 0 0 + -2.8443 2.0256 1.5273 H 0 0 0 0 0 0 + -4.5127 1.7640 1.1386 H 0 0 0 0 0 0 + -5.0831 -2.4503 -2.5227 H 0 0 0 0 0 0 + -6.1016 -1.3167 -1.6556 H 0 0 0 0 0 0 + 1.8264 -2.0795 1.3034 H 0 0 0 0 0 0 + 5.6784 -0.3420 0.4704 H 0 0 0 0 0 0 + 4.6613 1.2865 -0.9785 H 0 0 0 0 0 0 + 2.0612 3.0979 -2.7354 H 0 0 0 0 0 0 + 3.4648 2.0288 -2.8451 H 0 0 0 0 0 0 + 3.2361 3.1124 -1.4147 H 0 0 0 0 0 0 + 6.2273 -2.5536 1.1396 H 0 0 0 0 0 0 + 5.8836 -3.1798 2.7574 H 0 0 0 0 0 0 + 6.0332 -1.4307 2.5437 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 +M END +> <Name> +40-3 + +> <Family> +N.2 + +> <PC_uM> +4.800000 + +> <TG_uM> +0.130000 + +> <RL_uM> +0.370000 + +> <set> +1 + +$$$$ +40-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -4.0563 0.9257 -2.6291 N 0 0 0 0 0 0 + -4.1129 -0.3496 -3.0224 C 0 0 0 0 0 0 + -3.0831 -1.1841 -3.0828 N 0 0 0 0 0 0 + -1.9209 -0.6299 -2.7045 C 0 0 0 0 0 0 + -1.7164 0.6718 -2.2815 C 0 0 0 0 0 0 + -2.8789 1.4679 -2.2503 C 0 0 0 0 0 0 + -0.5031 -1.5597 -2.7188 S 0 0 0 0 0 0 + 0.4446 -0.2585 -2.1340 C 0 0 0 0 0 0 + -0.3111 0.8995 -1.9698 C 0 0 0 0 0 0 + 0.2450 2.2138 -1.5155 C 0 0 0 0 0 0 + -2.9221 2.7801 -1.8507 N 0 0 0 0 0 0 + -5.3324 -0.8319 -3.3909 N 0 0 0 0 0 0 + 2.3195 -0.4414 -0.4270 C 0 0 0 0 0 0 + 1.6923 -1.3193 0.4805 C 0 0 0 0 0 0 + 2.0209 -1.3258 1.8376 C 0 0 0 0 0 0 + 3.0004 -0.4529 2.2984 C 0 0 0 0 0 0 + 3.6501 0.4122 1.4087 C 0 0 0 0 0 0 + 3.3242 0.4219 0.0484 C 0 0 0 0 0 0 + 3.9247 1.2285 -0.8818 O 0 0 0 0 0 0 + 4.9652 2.0941 -0.4312 C 0 0 0 0 0 0 + 1.3201 -2.2226 2.5949 O 0 0 0 0 0 0 + 1.6217 -2.2594 3.9890 C 0 0 0 0 0 0 + 1.9232 -0.4837 -1.8949 C 0 0 0 0 0 0 + 1.3367 2.2116 -1.4762 H 0 0 0 0 0 0 + -0.1279 2.4582 -0.5159 H 0 0 0 0 0 0 + -0.0427 3.0103 -2.2091 H 0 0 0 0 0 0 + -2.1163 3.2839 -1.5124 H 0 0 0 0 0 0 + -3.8143 3.2596 -1.8569 H 0 0 0 0 0 0 + -5.4215 -1.7908 -3.6928 H 0 0 0 0 0 0 + -6.1393 -0.2269 -3.3554 H 0 0 0 0 0 0 + 0.9308 -2.0126 0.1252 H 0 0 0 0 0 0 + 3.2936 -0.4164 3.3444 H 0 0 0 0 0 0 + 4.4129 1.0679 1.8207 H 0 0 0 0 0 0 + 5.3341 2.6492 -1.2990 H 0 0 0 0 0 0 + 5.8034 1.5214 -0.0209 H 0 0 0 0 0 0 + 4.5852 2.8218 0.2931 H 0 0 0 0 0 0 + 0.9781 -3.0157 4.4484 H 0 0 0 0 0 0 + 1.4002 -1.2986 4.4651 H 0 0 0 0 0 0 + 2.6614 -2.5576 4.1581 H 0 0 0 0 0 0 + 2.4686 0.2665 -2.4795 H 0 0 0 0 0 0 + 2.2463 -1.4533 -2.2967 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 23 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +40-4 + +> <Family> +N.2 + +> <PC_uM> +14.000000 + +> <TG_uM> +0.070000 + +> <RL_uM> +0.400000 + +> <set> +1 + +$$$$ +40-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.9232 0.0408 -2.1227 N 0 0 0 0 0 0 + -4.6941 -1.2388 -2.4302 C 0 0 0 0 0 0 + -3.5097 -1.8368 -2.4103 N 0 0 0 0 0 0 + -2.5065 -1.0265 -2.0393 C 0 0 0 0 0 0 + -2.5988 0.3109 -1.6938 C 0 0 0 0 0 0 + -3.9022 0.8435 -1.7522 C 0 0 0 0 0 0 + -0.9226 -1.6294 -1.9602 S 0 0 0 0 0 0 + -0.2954 -0.1191 -1.4595 C 0 0 0 0 0 0 + -1.2895 0.8471 -1.3452 C 0 0 0 0 0 0 + -1.0485 2.2620 -0.9162 C 0 0 0 0 0 0 + -4.2334 2.1427 -1.4592 N 0 0 0 0 0 0 + -5.7696 -1.9909 -2.7952 N 0 0 0 0 0 0 + 3.0030 -0.0194 0.5463 C 0 0 0 0 0 0 + 3.4775 1.2255 0.9979 C 0 0 0 0 0 0 + 4.8353 1.4356 1.2480 C 0 0 0 0 0 0 + 5.7305 0.3903 1.0402 C 0 0 0 0 0 0 + 5.2730 -0.8533 0.5837 C 0 0 0 0 0 0 + 3.9153 -1.0672 0.3313 C 0 0 0 0 0 0 + 3.3814 -2.2447 -0.1208 O 0 0 0 0 0 0 + 4.2857 -3.3164 -0.3804 C 0 0 0 0 0 0 + 5.1521 2.6917 1.6852 O 0 0 0 0 0 0 + 6.5299 2.9506 1.9515 C 0 0 0 0 0 0 + 1.1863 0.0047 -1.2064 C 0 0 0 0 0 0 + 1.5220 -0.1852 0.2767 C 0 0 0 0 0 0 + -0.0011 2.4492 -0.6646 H 0 0 0 0 0 0 + -1.6413 2.4944 -0.0256 H 0 0 0 0 0 0 + -1.3231 2.9534 -1.7191 H 0 0 0 0 0 0 + -3.5576 2.8387 -1.1820 H 0 0 0 0 0 0 + -5.2031 2.4257 -1.5355 H 0 0 0 0 0 0 + -5.6436 -2.9626 -3.0368 H 0 0 0 0 0 0 + -6.6862 -1.5692 -2.8229 H 0 0 0 0 0 0 + 2.7775 2.0456 1.1572 H 0 0 0 0 0 0 + 6.7967 0.5016 1.2201 H 0 0 0 0 0 0 + 6.0144 -1.6346 0.4360 H 0 0 0 0 0 0 + 3.6991 -4.1642 -0.7471 H 0 0 0 0 0 0 + 4.7930 -3.6331 0.5366 H 0 0 0 0 0 0 + 5.0041 -3.0455 -1.1611 H 0 0 0 0 0 0 + 6.6141 3.9884 2.2875 H 0 0 0 0 0 0 + 7.1328 2.8433 1.0438 H 0 0 0 0 0 0 + 6.9027 2.3075 2.7555 H 0 0 0 0 0 0 + 1.5325 0.9876 -1.5502 H 0 0 0 0 0 0 + 1.7356 -0.7250 -1.8156 H 0 0 0 0 0 0 + 0.9593 0.5338 0.8871 H 0 0 0 0 0 0 + 1.1926 -1.1721 0.6270 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 9 10 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 24 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 34 1 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +40-5 + +> <Family> +N.2 + +> <PC_uM> +1.200000 + +> <TG_uM> +3.300000 + +> <RL_uM> +5.900000 + +> <set> +2 + +$$$$ +40-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 44 0 0 0 0 0 0 0 0999 V2000 + -4.3676 -0.4675 -1.8838 N 0 0 0 0 0 0 + -4.5412 -1.1530 -0.7504 C 0 0 0 0 0 0 + -3.5898 -1.4467 0.1267 N 0 0 0 0 0 0 + -2.3795 -0.9812 -0.2191 C 0 0 0 0 0 0 + -2.0580 -0.2579 -1.3552 C 0 0 0 0 0 0 + -3.1429 -0.0074 -2.2184 C 0 0 0 0 0 0 + -1.0470 -1.2702 0.7910 S 0 0 0 0 0 0 + 0.0128 -0.4331 -0.2560 C 0 0 0 0 0 0 + -0.6397 0.0734 -1.3736 C 0 0 0 0 0 0 + 0.0281 0.8637 -2.4567 C 0 0 0 0 0 0 + -3.0601 0.6796 -3.4034 N 0 0 0 0 0 0 + -5.8026 -1.5872 -0.4752 N 0 0 0 0 0 0 + 1.4296 -0.3554 0.1111 C 0 0 0 0 0 0 + 2.3718 -1.1356 -0.5779 C 0 0 0 0 0 0 + 3.7255 -1.0676 -0.2451 C 0 0 0 0 0 0 + 4.1231 -0.2181 0.8022 C 0 0 0 0 0 0 + 3.1971 0.5908 1.4842 C 0 0 0 0 0 0 + 1.8483 0.5099 1.1345 C 0 0 0 0 0 0 + 4.7250 -1.7744 -0.8633 O 0 0 0 0 0 0 + 4.3506 -2.6154 -1.9525 C 0 0 0 0 0 0 + 3.7110 1.4101 2.4565 O 0 0 0 0 0 0 + 2.7920 2.2450 3.1582 C 0 0 0 0 0 0 + 5.4624 -0.1217 1.1188 O 0 0 0 0 0 0 + 5.7884 -1.0743 2.1374 C 0 0 0 0 0 0 + 1.0846 1.0523 -2.2452 H 0 0 0 0 0 0 + -0.4565 1.8388 -2.5690 H 0 0 0 0 0 0 + -0.0281 0.3252 -3.4080 H 0 0 0 0 0 0 + -2.1981 1.0570 -3.7673 H 0 0 0 0 0 0 + -3.9016 0.8001 -3.9546 H 0 0 0 0 0 0 + -5.9797 -2.1111 0.3690 H 0 0 0 0 0 0 + -6.5513 -1.3847 -1.1210 H 0 0 0 0 0 0 + 2.0172 -1.7879 -1.3720 H 0 0 0 0 0 0 + 1.0977 1.1143 1.6373 H 0 0 0 0 0 0 + 5.2608 -3.0842 -2.3384 H 0 0 0 0 0 0 + 3.9049 -2.0327 -2.7653 H 0 0 0 0 0 0 + 3.6796 -3.4138 -1.6192 H 0 0 0 0 0 0 + 3.3628 2.8284 3.8869 H 0 0 0 0 0 0 + 2.0595 1.6466 3.7098 H 0 0 0 0 0 0 + 2.3015 2.9488 2.4778 H 0 0 0 0 0 0 + 6.8531 -0.9666 2.3649 H 0 0 0 0 0 0 + 5.6171 -2.0994 1.7918 H 0 0 0 0 0 0 + 5.2238 -0.8832 3.0563 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 19 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 33 1 0 0 0 + 19 20 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +40-6 + +> <Family> +N.2 + +> <PC_uM> +>8 + +> <TG_uM> +0.320000 + +> <RL_uM> +1.800000 + +> <set> +2 + +$$$$ +40-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -4.1088 0.8991 -3.2860 N 0 0 0 0 0 0 + -4.1924 -0.3772 -3.6709 C 0 0 0 0 0 0 + -3.1896 -1.2458 -3.6857 N 0 0 0 0 0 0 + -2.0235 -0.7247 -3.2734 C 0 0 0 0 0 0 + -1.7910 0.5751 -2.8592 C 0 0 0 0 0 0 + -2.9283 1.4073 -2.8715 C 0 0 0 0 0 0 + -0.6374 -1.7005 -3.2237 S 0 0 0 0 0 0 + 0.3337 -0.4204 -2.6306 C 0 0 0 0 0 0 + -0.3889 0.7634 -2.5090 C 0 0 0 0 0 0 + 0.1943 2.0682 -2.0619 C 0 0 0 0 0 0 + -2.9439 2.7224 -2.4800 N 0 0 0 0 0 0 + -5.4131 -0.8217 -4.0810 N 0 0 0 0 0 0 + 2.1099 -0.7201 -0.8546 C 0 0 0 0 0 0 + 1.5537 -1.7128 -0.0229 C 0 0 0 0 0 0 + 1.8266 -1.7420 1.3496 C 0 0 0 0 0 0 + 2.6735 -0.7639 1.8920 C 0 0 0 0 0 0 + 3.2744 0.1899 1.0637 C 0 0 0 0 0 0 + 2.9780 0.2291 -0.2972 C 0 0 0 0 0 0 + 1.3248 -2.6637 2.2323 O 0 0 0 0 0 0 + 0.4354 -3.6479 1.7091 C 0 0 0 0 0 0 + 4.1078 1.1472 1.5825 O 0 0 0 0 0 0 + 5.4610 0.6789 1.5580 C 0 0 0 0 0 0 + 2.9710 -0.7847 3.2349 O 0 0 0 0 0 0 + 2.0648 0.0678 3.9436 C 0 0 0 0 0 0 + 1.7923 -0.6878 -2.3382 C 0 0 0 0 0 0 + 1.2850 2.0374 -2.0026 H 0 0 0 0 0 0 + -0.1903 2.3362 -1.0730 H 0 0 0 0 0 0 + -0.0583 2.8627 -2.7714 H 0 0 0 0 0 0 + -2.1364 3.2003 -2.1095 H 0 0 0 0 0 0 + -3.8217 3.2271 -2.5118 H 0 0 0 0 0 0 + -5.5232 -1.7773 -4.3862 H 0 0 0 0 0 0 + -6.1973 -0.1866 -4.0876 H 0 0 0 0 0 0 + 0.9036 -2.4557 -0.4778 H 0 0 0 0 0 0 + 3.4276 0.9996 -0.9214 H 0 0 0 0 0 0 + 0.1198 -4.2864 2.5396 H 0 0 0 0 0 0 + 0.9404 -4.2828 0.9737 H 0 0 0 0 0 0 + -0.4613 -3.1831 1.2867 H 0 0 0 0 0 0 + 6.0914 1.4589 1.9953 H 0 0 0 0 0 0 + 5.7985 0.5053 0.5303 H 0 0 0 0 0 0 + 5.5789 -0.2299 2.1581 H 0 0 0 0 0 0 + 2.3058 -0.0020 5.0086 H 0 0 0 0 0 0 + 1.0264 -0.2544 3.8087 H 0 0 0 0 0 0 + 2.1828 1.1125 3.6368 H 0 0 0 0 0 0 + 2.3946 0.0818 -2.8381 H 0 0 0 0 0 0 + 2.1191 -1.6401 -2.7759 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 25 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 19 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 20 35 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 +M END +> <Name> +40-7 + +> <Family> +N.2 + +> <PC_uM> +>8 + +> <TG_uM> +0.630000 + +> <RL_uM> +51.000000 + +> <set> +1 + +$$$$ +40-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 50 0 0 0 0 0 0 0 0999 V2000 + -5.4940 -0.6296 -2.1454 N 0 0 0 0 0 0 + -5.1430 -1.8030 -2.6788 C 0 0 0 0 0 0 + -3.9032 -2.2649 -2.7796 N 0 0 0 0 0 0 + -2.9788 -1.4311 -2.2786 C 0 0 0 0 0 0 + -3.1987 -0.1945 -1.6966 C 0 0 0 0 0 0 + -4.5509 0.1991 -1.6476 C 0 0 0 0 0 0 + -1.3393 -1.8655 -2.3256 S 0 0 0 0 0 0 + -0.8584 -0.4133 -1.5615 C 0 0 0 0 0 0 + -1.9429 0.4057 -1.2660 C 0 0 0 0 0 0 + -1.8374 1.7369 -0.5869 C 0 0 0 0 0 0 + -5.0050 1.3843 -1.1252 N 0 0 0 0 0 0 + -6.1457 -2.5901 -3.1596 N 0 0 0 0 0 0 + 2.4563 -0.3456 0.4090 C 0 0 0 0 0 0 + 2.8221 0.8105 1.1095 C 0 0 0 0 0 0 + 4.1677 1.0770 1.3543 C 0 0 0 0 0 0 + 5.1547 0.1745 0.9427 C 0 0 0 0 0 0 + 4.8083 -0.9744 0.2151 C 0 0 0 0 0 0 + 3.4560 -1.2279 -0.0422 C 0 0 0 0 0 0 + 4.5074 2.1989 2.0658 O 0 0 0 0 0 0 + 4.5988 3.3244 1.1854 C 0 0 0 0 0 0 + 5.8490 -1.7704 -0.1891 O 0 0 0 0 0 0 + 5.5241 -2.9270 -0.9579 C 0 0 0 0 0 0 + 6.4777 0.4613 1.1882 O 0 0 0 0 0 0 + 6.8702 -0.1039 2.4438 C 0 0 0 0 0 0 + 0.6075 -0.1812 -1.2967 C 0 0 0 0 0 0 + 1.0013 -0.6291 0.1147 C 0 0 0 0 0 0 + -0.8097 1.9817 -0.3056 H 0 0 0 0 0 0 + -2.4330 1.7428 0.3315 H 0 0 0 0 0 0 + -2.1953 2.5299 -1.2509 H 0 0 0 0 0 0 + -4.3958 2.0903 -0.7399 H 0 0 0 0 0 0 + -6.0001 1.5732 -1.1429 H 0 0 0 0 0 0 + -5.9268 -3.4862 -3.5687 H 0 0 0 0 0 0 + -7.1018 -2.2736 -3.0957 H 0 0 0 0 0 0 + 2.0616 1.5044 1.4628 H 0 0 0 0 0 0 + 3.1443 -2.1113 -0.5948 H 0 0 0 0 0 0 + 4.9154 4.1864 1.7799 H 0 0 0 0 0 0 + 3.6256 3.5578 0.7400 H 0 0 0 0 0 0 + 5.3474 3.1562 0.4033 H 0 0 0 0 0 0 + 6.4611 -3.4337 -1.2075 H 0 0 0 0 0 0 + 5.0336 -2.6506 -1.8970 H 0 0 0 0 0 0 + 4.9116 -3.6249 -0.3778 H 0 0 0 0 0 0 + 7.9243 0.1414 2.6043 H 0 0 0 0 0 0 + 6.7732 -1.1950 2.4358 H 0 0 0 0 0 0 + 6.2927 0.3246 3.2700 H 0 0 0 0 0 0 + 0.8401 0.8820 -1.4364 H 0 0 0 0 0 0 + 1.2153 -0.7118 -2.0418 H 0 0 0 0 0 0 + 0.3731 -0.1304 0.8644 H 0 0 0 0 0 0 + 0.8130 -1.7031 0.2432 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 26 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 19 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 20 1 0 0 0 + 20 36 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 +M END +> <Name> +40-8 + +> <Family> +N.2 + +> <PC_uM> +>8 + +> <TG_uM> +18.000000 + +> <RL_uM> +25.000000 + +> <set> +1 + +$$$$ +40-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -3.9577 -2.0349 0.4176 N 0 0 0 0 0 0 + -4.1697 -3.2016 1.0325 C 0 0 0 0 0 0 + -3.2808 -3.8596 1.7652 N 0 0 0 0 0 0 + -2.0933 -3.2405 1.8509 C 0 0 0 0 0 0 + -1.7355 -2.0343 1.2686 C 0 0 0 0 0 0 + -2.7569 -1.4240 0.5129 C 0 0 0 0 0 0 + -0.8400 -3.9483 2.7534 S 0 0 0 0 0 0 + 0.2197 -2.6630 2.3936 C 0 0 0 0 0 0 + -0.3540 -1.6886 1.5924 C 0 0 0 0 0 0 + -2.6371 -0.2305 -0.1536 N 0 0 0 0 0 0 + -5.4041 -3.7604 0.8937 N 0 0 0 0 0 0 + 2.4081 1.0172 1.0284 C 0 0 0 0 0 0 + 3.1818 0.9591 -0.1451 C 0 0 0 0 0 0 + 3.7569 2.1085 -0.6913 C 0 0 0 0 0 0 + 3.5531 3.3319 -0.0595 C 0 0 0 0 0 0 + 2.7791 3.4062 1.1063 C 0 0 0 0 0 0 + 2.2010 2.2585 1.6555 C 0 0 0 0 0 0 + 1.4277 2.2386 2.7857 O 0 0 0 0 0 0 + 1.1701 3.4872 3.4248 C 0 0 0 0 0 0 + 4.4846 1.9023 -1.8303 O 0 0 0 0 0 0 + 5.0932 3.0504 -2.4200 C 0 0 0 0 0 0 + 0.3417 -0.4334 1.1125 C 0 0 0 0 0 0 + 1.7958 -0.2603 1.5673 C 0 0 0 0 0 0 + 1.2244 -2.6906 2.7961 H 0 0 0 0 0 0 + -1.7930 0.3216 -0.1608 H 0 0 0 0 0 0 + -3.4366 0.1187 -0.6686 H 0 0 0 0 0 0 + -5.6093 -4.6414 1.3413 H 0 0 0 0 0 0 + -6.1060 -3.2878 0.3435 H 0 0 0 0 0 0 + 3.3386 0.0020 -0.6424 H 0 0 0 0 0 0 + 3.9785 4.2556 -0.4432 H 0 0 0 0 0 0 + 2.6501 4.3864 1.5584 H 0 0 0 0 0 0 + 0.5300 3.2912 4.2904 H 0 0 0 0 0 0 + 0.6301 4.1672 2.7579 H 0 0 0 0 0 0 + 2.0973 3.9396 3.7913 H 0 0 0 0 0 0 + 5.6334 2.7190 -3.3120 H 0 0 0 0 0 0 + 5.8200 3.5040 -1.7382 H 0 0 0 0 0 0 + 4.3377 3.7766 -2.7375 H 0 0 0 0 0 0 + -0.2451 0.4290 1.4535 H 0 0 0 0 0 0 + 0.3143 -0.4286 0.0149 H 0 0 0 0 0 0 + 1.8654 -0.2625 2.6626 H 0 0 0 0 0 0 + 2.3988 -1.1157 1.2349 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 24 1 0 0 0 + 9 22 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 18 1 0 0 0 + 18 19 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +40-9 + +> <Family> +N.2 + +> <PC_uM> +28.000000 + +> <TG_uM> +5.800000 + +> <RL_uM> +3.100000 + +> <set> +1 + +$$$$ +40-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.5850 -0.7551 0.6213 N 0 0 0 0 0 0 + -4.8467 -1.9995 1.0296 C 0 0 0 0 0 0 + -3.9392 -2.9125 1.3491 N 0 0 0 0 0 0 + -2.6756 -2.4764 1.2314 C 0 0 0 0 0 0 + -2.2597 -1.2169 0.8248 C 0 0 0 0 0 0 + -3.3078 -0.3308 0.5044 C 0 0 0 0 0 0 + -1.3894 -3.5257 1.6012 S 0 0 0 0 0 0 + -0.2357 -2.3291 1.2343 C 0 0 0 0 0 0 + -0.8064 -1.1320 0.8331 C 0 0 0 0 0 0 + -3.1462 0.9598 0.0678 N 0 0 0 0 0 0 + -6.1572 -2.3590 1.1233 N 0 0 0 0 0 0 + 2.4241 1.5116 -0.9830 C 0 0 0 0 0 0 + 2.7508 2.3133 0.1264 C 0 0 0 0 0 0 + 4.0593 2.3872 0.6084 C 0 0 0 0 0 0 + 5.0557 1.6521 -0.0267 C 0 0 0 0 0 0 + 4.7468 0.8507 -1.1339 C 0 0 0 0 0 0 + 3.4381 0.7731 -1.6186 C 0 0 0 0 0 0 + 3.0503 0.0223 -2.6966 O 0 0 0 0 0 0 + 4.0485 -0.7696 -3.3369 C 0 0 0 0 0 0 + 4.2280 3.2029 1.6925 O 0 0 0 0 0 0 + 5.5501 3.3047 2.2196 C 0 0 0 0 0 0 + 0.9850 1.4600 -1.4515 C 0 0 0 0 0 0 + 0.2428 0.1817 -1.0462 C 0 0 0 0 0 0 + 0.0244 0.0701 0.4662 C 0 0 0 0 0 0 + 0.8197 -2.5541 1.3305 H 0 0 0 0 0 0 + -2.2473 1.3873 -0.0889 H 0 0 0 0 0 0 + -3.9738 1.5058 -0.1408 H 0 0 0 0 0 0 + -6.4016 -3.2904 1.4255 H 0 0 0 0 0 0 + -6.8753 -1.6904 0.8866 H 0 0 0 0 0 0 + 1.9712 2.8876 0.6267 H 0 0 0 0 0 0 + 6.0896 1.6749 0.3078 H 0 0 0 0 0 0 + 5.5631 0.2999 -1.5945 H 0 0 0 0 0 0 + 3.5663 -1.3146 -4.1540 H 0 0 0 0 0 0 + 4.4689 -1.5079 -2.6462 H 0 0 0 0 0 0 + 4.8306 -0.1392 -3.7724 H 0 0 0 0 0 0 + 5.5154 3.9864 3.0748 H 0 0 0 0 0 0 + 6.2364 3.7307 1.4803 H 0 0 0 0 0 0 + 5.9056 2.3339 2.5802 H 0 0 0 0 0 0 + 0.9692 1.5570 -2.5447 H 0 0 0 0 0 0 + 0.4379 2.3355 -1.0786 H 0 0 0 0 0 0 + 0.7795 -0.7049 -1.4062 H 0 0 0 0 0 0 + -0.7282 0.1770 -1.5570 H 0 0 0 0 0 0 + 0.9953 -0.0089 0.9719 H 0 0 0 0 0 0 + -0.4404 0.9787 0.8633 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 24 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 18 19 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 23 41 1 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +40-10 + +> <Family> +N.2 + +> <PC_uM> +55.000000 + +> <TG_uM> +24.000000 + +> <RL_uM> +26.000000 + +> <set> +0 + +$$$$ +40-table2-1 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 32 0 0 0 0 0 0 0 0999 V2000 + -4.0153 0.1188 -0.5659 N 0 0 0 0 0 0 + -4.0065 -1.0980 -0.0147 C 0 0 0 0 0 0 + -2.9389 -1.7150 0.4753 N 0 0 0 0 0 0 + -1.8097 -0.9971 0.3710 C 0 0 0 0 0 0 + -1.6734 0.2670 -0.1772 C 0 0 0 0 0 0 + -2.8708 0.8292 -0.6619 C 0 0 0 0 0 0 + -0.3498 -1.6369 0.9523 S 0 0 0 0 0 0 + 0.5236 -0.2425 0.4892 C 0 0 0 0 0 0 + -0.2876 0.7106 -0.1157 C 0 0 0 0 0 0 + 0.2014 2.0249 -0.6423 C 0 0 0 0 0 0 + -2.9787 2.0713 -1.2353 N 0 0 0 0 0 0 + -5.1962 -1.7584 0.0493 N 0 0 0 0 0 0 + 1.9587 -0.1963 0.7784 C 0 0 0 0 0 0 + 2.8631 -0.9686 0.0369 C 0 0 0 0 0 0 + 4.2311 -0.9132 0.3135 C 0 0 0 0 0 0 + 4.7051 -0.0855 1.3303 C 0 0 0 0 0 0 + 3.8135 0.6886 2.0713 C 0 0 0 0 0 0 + 2.4452 0.6349 1.7964 C 0 0 0 0 0 0 + -0.2526 2.8494 -0.0836 H 0 0 0 0 0 0 + -0.0538 2.1281 -1.7019 H 0 0 0 0 0 0 + 1.2874 2.1289 -0.5628 H 0 0 0 0 0 0 + -2.1988 2.7020 -1.3440 H 0 0 0 0 0 0 + -3.8905 2.3850 -1.5462 H 0 0 0 0 0 0 + -5.2369 -2.6803 0.4579 H 0 0 0 0 0 0 + -6.0296 -1.3199 -0.3136 H 0 0 0 0 0 0 + 2.5100 -1.6162 -0.7642 H 0 0 0 0 0 0 + 4.9275 -1.5162 -0.2667 H 0 0 0 0 0 0 + 5.7716 -0.0430 1.5450 H 0 0 0 0 0 0 + 4.1833 1.3357 2.8648 H 0 0 0 0 0 0 + 1.7611 1.2453 2.3842 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 10 19 1 0 0 0 + 10 20 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 15 16 2 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 16 28 1 0 0 0 + 17 18 2 0 0 0 + 17 29 1 0 0 0 + 18 30 1 0 0 0 +M END +> <Name> +40-table2-1 + +> <Family> +N.2 + +> <PC_uM> +26.000000 + +> <TG_uM> +3.900000 + +> <RL_uM> +57.000000 + +> <set> +1 + +$$$$ +40-table2-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 32 0 0 0 0 0 0 0 0999 V2000 + -4.1538 -0.1285 -1.0027 N 0 0 0 0 0 0 + -3.9913 -1.4386 -1.2075 C 0 0 0 0 0 0 + -2.8561 -2.1082 -1.0537 N 0 0 0 0 0 0 + -1.8302 -1.3400 -0.6552 C 0 0 0 0 0 0 + -1.8568 0.0213 -0.4038 C 0 0 0 0 0 0 + -3.1111 0.6310 -0.6033 C 0 0 0 0 0 0 + -0.3021 -2.0367 -0.4133 S 0 0 0 0 0 0 + 0.3833 -0.5385 0.0406 C 0 0 0 0 0 0 + -0.5455 0.4953 0.0174 C 0 0 0 0 0 0 + -0.2398 1.9151 0.3840 C 0 0 0 0 0 0 + -3.3714 1.9666 -0.4258 N 0 0 0 0 0 0 + -5.0852 -2.1438 -1.6094 N 0 0 0 0 0 0 + 1.8088 -0.5020 0.3732 C 0 0 0 0 0 0 + 2.2747 -1.0432 1.5779 C 0 0 0 0 0 0 + 3.6354 -0.9983 1.8935 C 0 0 0 0 0 0 + 4.5425 -0.4101 1.0088 C 0 0 0 0 0 0 + 4.0838 0.1356 -0.1956 C 0 0 0 0 0 0 + 2.7215 0.0898 -0.5104 C 0 0 0 0 0 0 + 6.2113 -0.3868 1.4595 Cl 0 0 0 0 0 0 + 5.1491 0.8814 -1.3361 Cl 0 0 0 0 0 0 + 0.7867 2.0432 0.7396 H 0 0 0 0 0 0 + -0.9021 2.2506 1.1885 H 0 0 0 0 0 0 + -0.3737 2.5677 -0.4846 H 0 0 0 0 0 0 + -2.6702 2.6367 -0.1479 H 0 0 0 0 0 0 + -4.3095 2.3060 -0.6022 H 0 0 0 0 0 0 + -5.0087 -3.1361 -1.7769 H 0 0 0 0 0 0 + -5.9656 -1.6673 -1.7378 H 0 0 0 0 0 0 + 1.5824 -1.5010 2.2833 H 0 0 0 0 0 0 + 3.9774 -1.4246 2.8343 H 0 0 0 0 0 0 + 2.3689 0.5147 -1.4483 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 10 21 1 0 0 0 + 10 22 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 15 16 2 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 19 1 0 0 0 + 17 18 2 0 0 0 + 17 20 1 0 0 0 + 18 30 1 0 0 0 +M END +> <Name> +40-table2-2 + +> <Family> +N.2 + +> <PC_uM> +16.000000 + +> <TG_uM> +>28 + +> <RL_uM> +4.600000 + +> <set> +2 + +$$$$ +40-table2-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -3.5977 0.2149 -2.3472 N 0 0 0 0 0 0 + -3.6928 -1.1145 -2.4368 C 0 0 0 0 0 0 + -2.6800 -1.9675 -2.3523 N 0 0 0 0 0 0 + -1.4913 -1.3718 -2.1703 C 0 0 0 0 0 0 + -1.2457 -0.0136 -2.0708 C 0 0 0 0 0 0 + -2.3942 0.7985 -2.1598 C 0 0 0 0 0 0 + -0.0894 -2.3163 -2.0378 S 0 0 0 0 0 0 + 0.9096 -0.9401 -1.8319 C 0 0 0 0 0 0 + 0.1789 0.2434 -1.9007 C 0 0 0 0 0 0 + 0.7754 1.6134 -1.8031 C 0 0 0 0 0 0 + -2.3983 2.1674 -2.0620 N 0 0 0 0 0 0 + -4.9364 -1.6356 -2.6303 N 0 0 0 0 0 0 + 2.8311 -0.9821 -0.1902 C 0 0 0 0 0 0 + 2.5263 -1.9650 0.7638 C 0 0 0 0 0 0 + 2.9253 -1.8132 2.0933 C 0 0 0 0 0 0 + 3.6348 -0.6797 2.4845 C 0 0 0 0 0 0 + 3.9487 0.3014 1.5465 C 0 0 0 0 0 0 + 3.5512 0.1510 0.2165 C 0 0 0 0 0 0 + 2.3941 -1.1434 -1.6327 C 0 0 0 0 0 0 + 1.8666 1.5964 -1.8501 H 0 0 0 0 0 0 + 0.4850 2.0866 -0.8597 H 0 0 0 0 0 0 + 0.4370 2.2380 -2.6359 H 0 0 0 0 0 0 + -1.5707 2.7122 -1.8720 H 0 0 0 0 0 0 + -3.2838 2.6556 -2.1253 H 0 0 0 0 0 0 + -5.0548 -2.6349 -2.7077 H 0 0 0 0 0 0 + -5.7304 -1.0166 -2.7022 H 0 0 0 0 0 0 + 1.9757 -2.8601 0.4770 H 0 0 0 0 0 0 + 2.6820 -2.5819 2.8249 H 0 0 0 0 0 0 + 3.9451 -0.5616 3.5211 H 0 0 0 0 0 0 + 4.5053 1.1863 1.8504 H 0 0 0 0 0 0 + 3.8114 0.9278 -0.5012 H 0 0 0 0 0 0 + 2.9420 -0.4394 -2.2722 H 0 0 0 0 0 0 + 2.7057 -2.1383 -1.9784 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 19 1 0 0 0 + 9 10 1 0 0 0 + 10 20 1 0 0 0 + 10 21 1 0 0 0 + 10 22 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 2 0 0 0 + 13 18 1 0 0 0 + 13 19 1 0 0 0 + 14 15 1 0 0 0 + 14 27 1 0 0 0 + 15 16 2 0 0 0 + 15 28 1 0 0 0 + 16 17 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 +M END +> <Name> +40-table2-3 + +> <Family> +N.2 + +> <PC_uM> +35.000000 + +> <TG_uM> +6.200000 + +> <RL_uM> +14.000000 + +> <set> +2 + +$$$$ +40-table-2-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 32 0 0 0 0 0 0 0 0999 V2000 + -2.7420 -1.4901 0.5920 N 0 0 0 0 0 0 + -2.8469 -2.7875 0.2874 C 0 0 0 0 0 0 + -1.8472 -3.5775 -0.0872 N 0 0 0 0 0 0 + -0.6617 -2.9505 -0.1420 C 0 0 0 0 0 0 + -0.4121 -1.6201 0.1449 C 0 0 0 0 0 0 + -1.5410 -0.8752 0.5317 C 0 0 0 0 0 0 + 0.7307 -3.8094 -0.6035 S 0 0 0 0 0 0 + 1.7255 -2.4280 -0.4372 C 0 0 0 0 0 0 + 0.9927 -1.3215 -0.0308 C 0 0 0 0 0 0 + -1.5188 0.4574 0.8603 N 0 0 0 0 0 0 + -4.0874 -3.3444 0.3691 N 0 0 0 0 0 0 + 1.6459 -0.0372 0.1726 C 0 0 0 0 0 0 + 2.1759 0.2893 1.4265 C 0 0 0 0 0 0 + 2.8006 1.5239 1.6211 C 0 0 0 0 0 0 + 2.8927 2.4288 0.5643 C 0 0 0 0 0 0 + 2.3643 2.1109 -0.6863 C 0 0 0 0 0 0 + 1.7394 0.8769 -0.8835 C 0 0 0 0 0 0 + 3.1902 -2.5342 -0.7248 C 0 0 0 0 0 0 + 3.6632 3.9492 0.8054 Cl 0 0 0 0 0 0 + -0.6692 1.0049 0.8463 H 0 0 0 0 0 0 + -2.3825 0.9131 1.1277 H 0 0 0 0 0 0 + -4.2146 -4.3209 0.1480 H 0 0 0 0 0 0 + -4.8717 -2.7747 0.6501 H 0 0 0 0 0 0 + 2.1075 -0.4108 2.2573 H 0 0 0 0 0 0 + 3.2105 1.7694 2.5980 H 0 0 0 0 0 0 + 2.4334 2.8151 -1.5121 H 0 0 0 0 0 0 + 1.3289 0.6373 -1.8629 H 0 0 0 0 0 0 + 3.4719 -1.8407 -1.5240 H 0 0 0 0 0 0 + 3.4807 -3.5412 -1.0422 H 0 0 0 0 0 0 + 3.7715 -2.2873 0.1696 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 18 1 0 0 0 + 9 12 1 0 0 0 + 10 20 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 27 1 0 0 0 + 18 28 1 0 0 0 + 18 29 1 0 0 0 + 18 30 1 0 0 0 +M END +> <Name> +40-table-2-4 + +> <Family> +N.2 + +> <PC_uM> +>100 + +> <TG_uM> +>70 + +> <RL_uM> +>100 + +> <set> +0 + +$$$$ +40-table-2-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -3.1310 -0.7014 -1.4586 N 0 0 0 0 0 0 + -3.4498 -1.7816 -0.7443 C 0 0 0 0 0 0 + -2.8210 -2.1904 0.3469 N 0 0 0 0 0 0 + -1.7949 -1.4030 0.7041 C 0 0 0 0 0 0 + -1.3500 -0.2571 0.0622 C 0 0 0 0 0 0 + -2.0899 0.0798 -1.0930 C 0 0 0 0 0 0 + -0.9014 -1.7946 2.0895 S 0 0 0 0 0 0 + 0.1062 -0.4313 1.9112 C 0 0 0 0 0 0 + -0.2018 0.3145 0.7730 C 0 0 0 0 0 0 + -1.8587 1.1514 -1.9175 N 0 0 0 0 0 0 + -4.5088 -2.5221 -1.1747 N 0 0 0 0 0 0 + 1.8209 1.1357 -0.3025 C 0 0 0 0 0 0 + 1.8130 0.5369 -1.5722 C 0 0 0 0 0 0 + 3.0069 0.1592 -2.1918 C 0 0 0 0 0 0 + 4.2258 0.3811 -1.5557 C 0 0 0 0 0 0 + 4.2528 0.9842 -0.3009 C 0 0 0 0 0 0 + 3.0601 1.3626 0.3193 C 0 0 0 0 0 0 + 1.1782 -0.1971 2.9302 C 0 0 0 0 0 0 + 0.5418 1.5681 0.3819 C 0 0 0 0 0 0 + -1.0885 1.7918 -1.8198 H 0 0 0 0 0 0 + -2.4626 1.2692 -2.7229 H 0 0 0 0 0 0 + -4.7846 -3.3476 -0.6639 H 0 0 0 0 0 0 + -5.0109 -2.2388 -2.0031 H 0 0 0 0 0 0 + 0.8760 0.3559 -2.0950 H 0 0 0 0 0 0 + 2.9836 -0.3079 -3.1750 H 0 0 0 0 0 0 + 5.1552 0.0867 -2.0397 H 0 0 0 0 0 0 + 5.2045 1.1631 0.1967 H 0 0 0 0 0 0 + 3.1064 1.8381 1.2986 H 0 0 0 0 0 0 + 1.2993 0.8708 3.1352 H 0 0 0 0 0 0 + 2.1330 -0.5932 2.5700 H 0 0 0 0 0 0 + 0.9489 -0.6822 3.8852 H 0 0 0 0 0 0 + 0.7627 2.1650 1.2751 H 0 0 0 0 0 0 + -0.0331 2.2301 -0.2656 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 18 1 0 0 0 + 9 19 1 0 0 0 + 10 20 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 19 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 18 30 1 0 0 0 + 18 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 +M END +> <Name> +40-table-2-5 + +> <Family> +N.2 + +> <PC_uM> +>100 + +> <TG_uM> +>100 + +> <RL_uM> +>37 + +> <set> +0 + +$$$$ +40-table-2-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 29 0 0 0 0 0 0 0 0999 V2000 + -2.7166 0.0031 -0.3989 N 0 0 0 0 0 0 + -2.8258 -1.3053 -0.1474 C 0 0 0 0 0 0 + -1.8183 -2.1300 0.1131 N 0 0 0 0 0 0 + -0.6200 -1.5257 0.1154 C 0 0 0 0 0 0 + -0.3643 -0.1825 -0.1163 C 0 0 0 0 0 0 + -1.5029 0.5951 -0.3971 C 0 0 0 0 0 0 + 0.7874 -2.4353 0.4196 S 0 0 0 0 0 0 + 1.7756 -1.0649 0.2527 C 0 0 0 0 0 0 + 1.0539 0.0876 -0.0090 C 0 0 0 0 0 0 + -1.4801 1.9367 -0.6856 N 0 0 0 0 0 0 + -4.0803 -1.8362 -0.1640 N 0 0 0 0 0 0 + 1.7416 1.4139 -0.1822 C 0 0 0 0 0 0 + 3.2638 -1.1426 0.4157 C 0 0 0 0 0 0 + 3.9305 0.1189 -0.1487 C 0 0 0 0 0 0 + 3.1990 1.3872 0.3053 C 0 0 0 0 0 0 + -0.6259 2.4692 -0.7617 H 0 0 0 0 0 0 + -2.3542 2.4061 -0.8900 H 0 0 0 0 0 0 + -4.2111 -2.8201 0.0187 H 0 0 0 0 0 0 + -4.8709 -1.2403 -0.3601 H 0 0 0 0 0 0 + 1.2070 2.1946 0.3694 H 0 0 0 0 0 0 + 1.7201 1.6805 -1.2460 H 0 0 0 0 0 0 + 3.6703 -2.0258 -0.0900 H 0 0 0 0 0 0 + 3.4997 -1.2328 1.4833 H 0 0 0 0 0 0 + 3.9321 0.0773 -1.2455 H 0 0 0 0 0 0 + 4.9776 0.1539 0.1724 H 0 0 0 0 0 0 + 3.2186 1.4382 1.4017 H 0 0 0 0 0 0 + 3.7232 2.2758 -0.0641 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 12 1 0 0 0 + 10 16 1 0 0 0 + 10 17 1 0 0 0 + 11 18 1 0 0 0 + 11 19 1 0 0 0 + 12 15 1 0 0 0 + 12 20 1 0 0 0 + 12 21 1 0 0 0 + 13 14 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 15 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 15 26 1 0 0 0 + 15 27 1 0 0 0 +M END +> <Name> +40-table-2-6 + +> <Family> +N.2 + +> <PC_uM> +2.100000 + +> <TG_uM> +2.800000 + +> <RL_uM> +3.900000 + +> <set> +2 + +$$$$ +40-table-2-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 32 0 0 0 0 0 0 0 0999 V2000 + -2.7568 -0.1192 -0.3373 N 0 0 0 0 0 0 + -2.8047 -1.3233 0.2358 C 0 0 0 0 0 0 + -1.7529 -2.0584 0.5652 N 0 0 0 0 0 0 + -0.5795 -1.4910 0.2459 C 0 0 0 0 0 0 + -0.3793 -0.2635 -0.3696 C 0 0 0 0 0 0 + -1.5677 0.4483 -0.6389 C 0 0 0 0 0 0 + 0.8630 -2.3048 0.6187 S 0 0 0 0 0 0 + 1.8124 -1.0600 -0.0481 C 0 0 0 0 0 0 + 1.0446 -0.0365 -0.5871 C 0 0 0 0 0 0 + -1.6450 1.7100 -1.1734 N 0 0 0 0 0 0 + -4.0378 -1.8323 0.5108 N 0 0 0 0 0 0 + 3.3113 -1.1517 -0.0106 C 0 0 0 0 0 0 + 3.9358 0.0415 0.7173 C 0 0 0 0 0 0 + 3.9479 1.3403 -0.0947 C 0 0 0 0 0 0 + 2.5738 1.9627 -0.3645 C 0 0 0 0 0 0 + 1.6873 1.1279 -1.2902 C 0 0 0 0 0 0 + -0.8472 2.3138 -1.2944 H 0 0 0 0 0 0 + -2.5634 2.1252 -1.2804 H 0 0 0 0 0 0 + -4.1206 -2.7385 0.9473 H 0 0 0 0 0 0 + -4.8612 -1.2975 0.2769 H 0 0 0 0 0 0 + 3.7011 -1.2237 -1.0332 H 0 0 0 0 0 0 + 3.6226 -2.0690 0.5049 H 0 0 0 0 0 0 + 4.9790 -0.2128 0.9446 H 0 0 0 0 0 0 + 3.4381 0.2101 1.6806 H 0 0 0 0 0 0 + 4.4696 1.1741 -1.0454 H 0 0 0 0 0 0 + 4.5458 2.0760 0.4581 H 0 0 0 0 0 0 + 2.7439 2.9344 -0.8453 H 0 0 0 0 0 0 + 2.0614 2.1669 0.5838 H 0 0 0 0 0 0 + 0.9371 1.7782 -1.7387 H 0 0 0 0 0 0 + 2.2783 0.7524 -2.1361 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 9 16 1 0 0 0 + 10 17 1 0 0 0 + 10 18 1 0 0 0 + 11 19 1 0 0 0 + 11 20 1 0 0 0 + 12 13 1 0 0 0 + 12 21 1 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 13 24 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 15 28 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 +M END +> <Name> +40-table-2-7 + +> <Family> +N.2 + +> <PC_uM> +1.400000 + +> <TG_uM> +0.860000 + +> <RL_uM> +1.300000 + +> <set> +0 + +$$$$ +40-table-2-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -2.8881 -0.1031 0.0348 N 0 0 0 0 0 0 + -2.9867 -1.4087 0.2912 C 0 0 0 0 0 0 + -1.9717 -2.2590 0.3413 N 0 0 0 0 0 0 + -0.7836 -1.6944 0.0764 C 0 0 0 0 0 0 + -0.5354 -0.3690 -0.2339 C 0 0 0 0 0 0 + -1.6824 0.4542 -0.2133 C 0 0 0 0 0 0 + 0.6149 -2.6447 0.1267 S 0 0 0 0 0 0 + 1.6320 -1.3206 -0.2861 C 0 0 0 0 0 0 + 0.8868 -0.1637 -0.5195 C 0 0 0 0 0 0 + -1.6937 1.8146 -0.3983 N 0 0 0 0 0 0 + -4.2331 -1.9031 0.5304 N 0 0 0 0 0 0 + 1.4740 1.1394 -0.9906 C 0 0 0 0 0 0 + 3.1167 -1.6220 -0.3135 C 0 0 0 0 0 0 + 4.0821 -0.5137 -0.7205 C 0 0 0 0 0 0 + 4.3289 0.5900 0.3130 C 0 0 0 0 0 0 + 3.1229 1.2105 1.0148 C 0 0 0 0 0 0 + 2.1332 1.9564 0.1172 C 0 0 0 0 0 0 + -0.8568 2.3766 -0.4195 H 0 0 0 0 0 0 + -2.5803 2.2986 -0.3156 H 0 0 0 0 0 0 + -4.3533 -2.8844 0.7331 H 0 0 0 0 0 0 + -5.0287 -1.2826 0.5047 H 0 0 0 0 0 0 + 0.7060 1.7505 -1.4736 H 0 0 0 0 0 0 + 2.1722 0.9624 -1.8108 H 0 0 0 0 0 0 + 3.2682 -2.4531 -1.0169 H 0 0 0 0 0 0 + 3.4168 -1.9964 0.6747 H 0 0 0 0 0 0 + 3.8176 -0.0945 -1.6935 H 0 0 0 0 0 0 + 5.0584 -0.9873 -0.8982 H 0 0 0 0 0 0 + 4.9125 1.3860 -0.1664 H 0 0 0 0 0 0 + 4.9798 0.1748 1.0941 H 0 0 0 0 0 0 + 3.5051 1.9332 1.7483 H 0 0 0 0 0 0 + 2.6027 0.4532 1.6121 H 0 0 0 0 0 0 + 1.3477 2.3703 0.7628 H 0 0 0 0 0 0 + 2.6383 2.8176 -0.3375 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 12 1 0 0 0 + 10 18 1 0 0 0 + 10 19 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 17 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 +M END +> <Name> +40-table-2-8 + +> <Family> +N.2 + +> <PC_uM> +6.500000 + +> <TG_uM> +N/A + +> <RL_uM> +1.900000 + +> <set> +0 + +$$$$ +40-table-2-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -2.1729 1.9683 -0.9146 N 0 0 0 0 0 0 + -2.8084 0.8301 -1.1951 C 0 0 0 0 0 0 + -2.2247 -0.3077 -1.5384 N 0 0 0 0 0 0 + -0.8864 -0.2310 -1.5957 C 0 0 0 0 0 0 + -0.0954 0.8767 -1.3368 C 0 0 0 0 0 0 + -0.8236 2.0295 -0.9654 C 0 0 0 0 0 0 + -0.0033 -1.6043 -2.0398 S 0 0 0 0 0 0 + 1.4942 -0.7907 -1.8795 C 0 0 0 0 0 0 + 1.3239 0.5556 -1.5385 C 0 0 0 0 0 0 + -0.2884 3.2465 -0.6249 N 0 0 0 0 0 0 + -4.1683 0.8418 -1.1200 N 0 0 0 0 0 0 + 2.4517 1.5590 -1.4407 C 0 0 0 0 0 0 + 3.3174 1.5261 -0.1744 C 0 0 0 0 0 0 + 2.6089 1.6674 1.1850 C 0 0 0 0 0 0 + 2.8254 0.4510 2.1062 C 0 0 0 0 0 0 + 1.8855 -0.7004 1.7518 C 0 0 0 0 0 0 + 2.4702 -2.0970 1.9786 C 0 0 0 0 0 0 + 1.9237 -3.0975 0.9451 C 0 0 0 0 0 0 + 2.8363 -3.3606 -0.2668 C 0 0 0 0 0 0 + 3.4815 -2.1578 -0.9693 C 0 0 0 0 0 0 + 2.7493 -1.5689 -2.1819 C 0 0 0 0 0 0 + 0.6971 3.4106 -0.4983 H 0 0 0 0 0 0 + -0.9250 3.9852 -0.3495 H 0 0 0 0 0 0 + -4.6893 0.0017 -1.3232 H 0 0 0 0 0 0 + -4.6455 1.6923 -0.8602 H 0 0 0 0 0 0 + 2.0757 2.5724 -1.5978 H 0 0 0 0 0 0 + 3.1175 1.3975 -2.2999 H 0 0 0 0 0 0 + 4.0235 2.3639 -0.2618 H 0 0 0 0 0 0 + 3.9521 0.6383 -0.1879 H 0 0 0 0 0 0 + 1.5412 1.8749 1.0757 H 0 0 0 0 0 0 + 3.0385 2.5401 1.6936 H 0 0 0 0 0 0 + 2.6331 0.7491 3.1440 H 0 0 0 0 0 0 + 3.8761 0.1427 2.0611 H 0 0 0 0 0 0 + 1.5885 -0.6112 0.7147 H 0 0 0 0 0 0 + 0.9557 -0.5988 2.3260 H 0 0 0 0 0 0 + 2.1797 -2.4260 2.9840 H 0 0 0 0 0 0 + 3.5653 -2.0958 1.9595 H 0 0 0 0 0 0 + 0.9251 -2.7991 0.6107 H 0 0 0 0 0 0 + 1.7842 -4.0620 1.4512 H 0 0 0 0 0 0 + 2.3005 -3.9812 -0.9949 H 0 0 0 0 0 0 + 3.6598 -3.9877 0.1028 H 0 0 0 0 0 0 + 4.4475 -2.5132 -1.3559 H 0 0 0 0 0 0 + 3.7376 -1.3858 -0.2473 H 0 0 0 0 0 0 + 3.4447 -0.8995 -2.7046 H 0 0 0 0 0 0 + 2.5377 -2.3735 -2.8984 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 21 1 0 0 0 + 9 12 1 0 0 0 + 10 22 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 13 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 16 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 16 35 1 0 0 0 + 17 18 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 20 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 21 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 +M END +> <Name> +40-table-2-9 + +> <Family> +N.2 + +> <PC_uM> +>50 + +> <TG_uM> +N/A + +> <RL_uM> +9.300000 + +> <set> +0 + +$$$$ +40-table-2-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 39 0 0 0 0 0 0 0 0999 V2000 + -4.8154 -0.8046 0.0020 N 0 0 0 0 0 0 + -4.6543 -2.1159 0.2057 C 0 0 0 0 0 0 + -3.4936 -2.7328 0.3932 N 0 0 0 0 0 0 + -2.4364 -1.9076 0.3484 C 0 0 0 0 0 0 + -2.4579 -0.5375 0.1306 C 0 0 0 0 0 0 + -3.7419 0.0139 -0.0325 C 0 0 0 0 0 0 + -0.8670 -2.5286 0.5854 S 0 0 0 0 0 0 + -0.1736 -0.9908 0.3942 C 0 0 0 0 0 0 + -1.1122 -0.0126 0.1275 C 0 0 0 0 0 0 + -4.0019 1.3489 -0.2147 N 0 0 0 0 0 0 + -5.7806 -2.8820 0.2273 N 0 0 0 0 0 0 + -0.6545 1.3963 -0.0939 C 0 0 0 0 0 0 + 1.3085 -0.7579 0.5065 C 0 0 0 0 0 0 + 1.7326 0.6313 0.1861 N 0 0 0 0 0 0 + 0.7956 1.4524 -0.6181 C 0 0 0 0 0 0 + 3.0998 0.9139 0.1878 C 0 0 0 0 0 0 + 3.9706 0.3216 1.1204 C 0 0 0 0 0 0 + 5.3445 0.5988 1.1385 C 0 0 0 0 0 0 + 5.8898 1.4847 0.2189 C 0 0 0 0 0 0 + 5.0590 2.0916 -0.7136 C 0 0 0 0 0 0 + 3.6857 1.8096 -0.7240 C 0 0 0 0 0 0 + -3.2877 2.0608 -0.1728 H 0 0 0 0 0 0 + -4.9662 1.6486 -0.2976 H 0 0 0 0 0 0 + -5.7077 -3.8768 0.3805 H 0 0 0 0 0 0 + -6.6813 -2.4475 0.0908 H 0 0 0 0 0 0 + -0.7237 1.9393 0.8566 H 0 0 0 0 0 0 + -1.2956 1.9044 -0.8206 H 0 0 0 0 0 0 + 1.8262 -1.4510 -0.1695 H 0 0 0 0 0 0 + 1.5922 -1.0024 1.5368 H 0 0 0 0 0 0 + 1.0901 2.5086 -0.6013 H 0 0 0 0 0 0 + 0.8281 1.1077 -1.6599 H 0 0 0 0 0 0 + 3.5983 -0.3608 1.8815 H 0 0 0 0 0 0 + 5.9829 0.1214 1.8801 H 0 0 0 0 0 0 + 6.9558 1.7021 0.2298 H 0 0 0 0 0 0 + 5.4737 2.7863 -1.4422 H 0 0 0 0 0 0 + 3.0919 2.3011 -1.4920 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 12 1 0 0 0 + 10 22 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 15 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 16 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 18 33 1 0 0 0 + 19 20 1 0 0 0 + 19 34 1 0 0 0 + 20 21 2 0 0 0 + 20 35 1 0 0 0 + 21 36 1 0 0 0 +M END +> <Name> +40-table-2-10 + +> <Family> +N.2 + +> <PC_uM> +5.200000 + +> <TG_uM> +0.850000 + +> <RL_uM> +0.570000 + +> <set> +2 + +$$$$ +16-8a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -3.8305 -2.2966 0.3323 N 0 0 0 0 0 0 + -3.6538 -2.8278 1.5453 C 0 0 0 0 0 0 + -2.4840 -3.0159 2.1422 N 0 0 0 0 0 0 + -1.4360 -2.6191 1.4041 C 0 0 0 0 0 0 + -1.4712 -2.0608 0.1383 C 0 0 0 0 0 0 + -2.7650 -1.9005 -0.3970 C 0 0 0 0 0 0 + 0.1360 -2.7870 2.0178 S 0 0 0 0 0 0 + 0.8359 -2.0935 0.6175 C 0 0 0 0 0 0 + -0.1245 -1.7755 -0.3392 C 0 0 0 0 0 0 + -3.0447 -1.3556 -1.6253 N 0 0 0 0 0 0 + -4.7719 -3.2063 2.2254 N 0 0 0 0 0 0 + 0.1832 -1.2017 -1.6881 C 0 0 0 0 0 0 + 2.3423 -1.9302 0.5580 C 0 0 0 0 0 0 + 2.8081 -0.4804 0.5050 C 0 0 0 0 0 0 + 3.7924 -0.0169 -0.3905 C 0 0 0 0 0 0 + 4.1664 1.3389 -0.3857 C 0 0 0 0 0 0 + 3.6227 2.2184 0.5611 C 0 0 0 0 0 0 + 2.6461 1.7806 1.4625 C 0 0 0 0 0 0 + 2.2636 0.4366 1.4368 C 0 0 0 0 0 0 + 4.6644 -1.1939 -1.6164 Br 0 0 0 0 0 0 + 2.1461 2.7233 2.3230 O 0 0 0 0 0 0 + 1.0363 2.3404 3.1339 C 0 0 0 0 0 0 + 4.0064 3.5404 0.5678 O 0 0 0 0 0 0 + 5.1431 3.7140 1.4210 C 0 0 0 0 0 0 + 5.1244 1.7947 -1.2626 O 0 0 0 0 0 0 + 4.5045 2.4506 -2.3756 C 0 0 0 0 0 0 + -2.3369 -0.9917 -2.2455 H 0 0 0 0 0 0 + -4.0129 -1.2792 -1.9137 H 0 0 0 0 0 0 + -4.6856 -3.6142 3.1444 H 0 0 0 0 0 0 + -5.6790 -3.0839 1.8001 H 0 0 0 0 0 0 + 1.2551 -1.1877 -1.9001 H 0 0 0 0 0 0 + -0.1859 -0.1735 -1.7556 H 0 0 0 0 0 0 + -0.2858 -1.8027 -2.4740 H 0 0 0 0 0 0 + 2.6730 -2.5017 -0.3140 H 0 0 0 0 0 0 + 2.8267 -2.3989 1.4247 H 0 0 0 0 0 0 + 1.5330 0.0673 2.1523 H 0 0 0 0 0 0 + 0.7082 3.2255 3.6873 H 0 0 0 0 0 0 + 1.3307 1.5803 3.8645 H 0 0 0 0 0 0 + 0.1955 1.9997 2.5202 H 0 0 0 0 0 0 + 5.4043 4.7764 1.4149 H 0 0 0 0 0 0 + 6.0059 3.1497 1.0513 H 0 0 0 0 0 0 + 4.9132 3.4265 2.4527 H 0 0 0 0 0 0 + 5.2778 2.6300 -3.1283 H 0 0 0 0 0 0 + 4.0894 3.4189 -2.0792 H 0 0 0 0 0 0 + 3.7266 1.8271 -2.8304 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 12 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 25 1 0 0 0 + 17 18 1 0 0 0 + 17 23 1 0 0 0 + 18 19 2 0 0 0 + 18 21 1 0 0 0 + 19 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 +M END +> <Name> +16-8a + +> <Family> +N.2 + +> <PC_uM> +>12 + +> <TG_uM> +0.210000 + +> <RL_uM> +0.930000 + +> <set> +2 + +$$$$ +16-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 47 0 0 0 0 0 0 0 0999 V2000 + -3.9099 -2.6952 0.4639 N 0 0 0 0 0 0 + -4.1730 -3.7731 1.2075 C 0 0 0 0 0 0 + -3.3369 -4.3391 2.0681 N 0 0 0 0 0 0 + -2.1493 -3.7194 2.1474 C 0 0 0 0 0 0 + -1.7431 -2.5967 1.4428 C 0 0 0 0 0 0 + -2.7089 -2.0837 0.5535 C 0 0 0 0 0 0 + -0.9598 -4.3154 3.2038 S 0 0 0 0 0 0 + 0.1335 -3.0873 2.7548 C 0 0 0 0 0 0 + -0.3816 -2.2152 1.8089 C 0 0 0 0 0 0 + -2.5329 -0.9872 -0.2525 N 0 0 0 0 0 0 + -5.4054 -4.3364 1.0691 N 0 0 0 0 0 0 + 2.4055 0.4488 1.1560 C 0 0 0 0 0 0 + 3.1696 0.3838 -0.0245 C 0 0 0 0 0 0 + 3.7155 1.5571 -0.5692 C 0 0 0 0 0 0 + 3.5510 2.7830 0.0921 C 0 0 0 0 0 0 + 2.7694 2.8722 1.2514 C 0 0 0 0 0 0 + 2.2040 1.7048 1.7711 C 0 0 0 0 0 0 + 3.4804 -1.2790 -0.9086 Br 0 0 0 0 0 0 + 2.6264 4.1246 1.7896 O 0 0 0 0 0 0 + 1.8338 4.2417 2.9696 C 0 0 0 0 0 0 + 4.1143 3.9235 -0.4354 O 0 0 0 0 0 0 + 5.4317 4.1040 0.0971 C 0 0 0 0 0 0 + 4.4754 1.4987 -1.7154 O 0 0 0 0 0 0 + 3.6943 1.8986 -2.8480 C 0 0 0 0 0 0 + 0.3536 -1.0294 1.2240 C 0 0 0 0 0 0 + 1.7508 -0.7606 1.7972 C 0 0 0 0 0 0 + 1.1120 -3.0691 3.2181 H 0 0 0 0 0 0 + -1.6793 -0.4516 -0.2874 H 0 0 0 0 0 0 + -3.2946 -0.7054 -0.8581 H 0 0 0 0 0 0 + -5.6513 -5.1464 1.6189 H 0 0 0 0 0 0 + -6.0715 -3.9270 0.4313 H 0 0 0 0 0 0 + 1.5943 1.7381 2.6719 H 0 0 0 0 0 0 + 1.8225 5.2966 3.2596 H 0 0 0 0 0 0 + 2.2733 3.6730 3.7954 H 0 0 0 0 0 0 + 0.7997 3.9361 2.7802 H 0 0 0 0 0 0 + 5.8430 5.0202 -0.3365 H 0 0 0 0 0 0 + 6.0888 3.2723 -0.1791 H 0 0 0 0 0 0 + 5.4066 4.2246 1.1855 H 0 0 0 0 0 0 + 4.2717 1.6666 -3.7479 H 0 0 0 0 0 0 + 3.5068 2.9769 -2.8346 H 0 0 0 0 0 0 + 2.7477 1.3489 -2.9006 H 0 0 0 0 0 0 + -0.2643 -0.1360 1.3840 H 0 0 0 0 0 0 + 0.4282 -1.1786 0.1394 H 0 0 0 0 0 0 + 1.6789 -0.5908 2.8803 H 0 0 0 0 0 0 + 2.3982 -1.6387 1.6977 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 25 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 18 1 0 0 0 + 14 15 2 0 0 0 + 14 23 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 19 1 0 0 0 + 17 32 1 0 0 0 + 19 20 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 +M END +> <Name> +16-12 + +> <Family> +N.2 + +> <PC_uM> +49.000000 + +> <TG_uM> +2.500000 + +> <RL_uM> +2.800000 + +> <set> +2 + +$$$$ +16-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.0989 -2.5291 1.9138 N 0 0 0 0 0 0 + -4.0934 -3.8589 2.0386 C 0 0 0 0 0 0 + -3.0148 -4.6307 2.0137 N 0 0 0 0 0 0 + -1.8733 -3.9506 1.8268 C 0 0 0 0 0 0 + -1.7343 -2.5807 1.6635 C 0 0 0 0 0 0 + -2.9409 -1.8569 1.7368 C 0 0 0 0 0 0 + -0.3945 -4.7871 1.7857 S 0 0 0 0 0 0 + 0.4760 -3.3444 1.5352 C 0 0 0 0 0 0 + -0.3378 -2.2250 1.4478 C 0 0 0 0 0 0 + -3.0505 -0.4911 1.6582 N 0 0 0 0 0 0 + -5.2982 -4.4707 2.2115 N 0 0 0 0 0 0 + 2.1920 0.4820 0.4128 C 0 0 0 0 0 0 + 3.4584 0.4688 -0.2173 C 0 0 0 0 0 0 + 4.1771 1.6551 -0.4228 C 0 0 0 0 0 0 + 3.6703 2.8641 0.0660 C 0 0 0 0 0 0 + 2.4147 2.9120 0.6863 C 0 0 0 0 0 0 + 1.6942 1.7217 0.8564 C 0 0 0 0 0 0 + 4.2011 -1.1939 -0.8076 Br 0 0 0 0 0 0 + 1.9921 4.1537 1.0888 O 0 0 0 0 0 0 + 0.7252 4.2375 1.7377 C 0 0 0 0 0 0 + 4.3825 4.0283 -0.1134 O 0 0 0 0 0 0 + 5.2767 4.2266 0.9875 C 0 0 0 0 0 0 + 5.4095 1.6227 -1.0323 O 0 0 0 0 0 0 + 5.2960 2.0190 -2.4043 C 0 0 0 0 0 0 + 0.1673 -0.8242 1.1920 C 0 0 0 0 0 0 + 1.5019 -0.7044 0.6196 N 0 0 0 0 0 0 + 1.5547 -3.3862 1.4507 H 0 0 0 0 0 0 + -2.2667 0.1411 1.6259 H 0 0 0 0 0 0 + -3.9743 -0.0830 1.7474 H 0 0 0 0 0 0 + -5.3414 -5.4740 2.3113 H 0 0 0 0 0 0 + -6.1402 -3.9148 2.2363 H 0 0 0 0 0 0 + 0.7249 1.7497 1.3433 H 0 0 0 0 0 0 + 0.5513 5.2873 1.9924 H 0 0 0 0 0 0 + 0.7219 3.6633 2.6699 H 0 0 0 0 0 0 + -0.0809 3.9183 1.0691 H 0 0 0 0 0 0 + 5.8052 5.1699 0.8211 H 0 0 0 0 0 0 + 6.0214 3.4254 1.0427 H 0 0 0 0 0 0 + 4.7306 4.3052 1.9338 H 0 0 0 0 0 0 + 6.2558 1.8162 -2.8885 H 0 0 0 0 0 0 + 5.0945 3.0914 -2.4886 H 0 0 0 0 0 0 + 4.5237 1.4446 -2.9279 H 0 0 0 0 0 0 + 0.1334 -0.2978 2.1540 H 0 0 0 0 0 0 + -0.5258 -0.3279 0.5036 H 0 0 0 0 0 0 + 1.8641 -1.5262 0.1391 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 25 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 18 1 0 0 0 + 14 15 2 0 0 0 + 14 23 1 0 0 0 + 15 16 1 0 0 0 + 15 21 1 0 0 0 + 16 17 2 0 0 0 + 16 19 1 0 0 0 + 17 32 1 0 0 0 + 19 20 1 0 0 0 + 20 33 1 0 0 0 + 20 34 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +16-10 + +> <Family> +N.2 + +> <PC_uM> +200.000000 + +> <TG_uM> +25.000000 + +> <RL_uM> +43.000000 + +> <set> +1 + +$$$$ +36-6a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -4.7211 -2.7545 0.5240 N 0 0 0 0 0 0 + -4.8222 -4.0210 0.9330 C 0 0 0 0 0 0 + -3.8893 -4.6897 1.5961 N 0 0 0 0 0 0 + -2.7695 -3.9823 1.8086 C 0 0 0 0 0 0 + -2.5124 -2.6790 1.4108 C 0 0 0 0 0 0 + -3.5948 -2.0480 0.7623 C 0 0 0 0 0 0 + -1.4910 -4.6840 2.6746 S 0 0 0 0 0 0 + -0.5539 -3.2819 2.5214 C 0 0 0 0 0 0 + -1.1471 -2.2828 1.7686 C 0 0 0 0 0 0 + -0.5343 -0.9540 1.3888 C 0 0 0 0 0 0 + -3.6308 -0.7348 0.3625 N 0 0 0 0 0 0 + -5.9849 -4.6728 0.6528 N 0 0 0 0 0 0 + 0.8980 -0.9126 1.1279 N 0 0 0 0 0 0 + 1.1405 -3.2007 3.3482 Br 0 0 0 0 0 0 + 1.6040 0.2280 0.7993 C 0 0 0 0 0 0 + 0.9993 1.4725 0.5950 C 0 0 0 0 0 0 + 1.7649 2.5885 0.2534 C 0 0 0 0 0 0 + 3.1551 2.4935 0.1650 C 0 0 0 0 0 0 + 3.7855 1.2554 0.3393 C 0 0 0 0 0 0 + 3.0009 0.1371 0.6517 C 0 0 0 0 0 0 + 5.1490 1.2442 0.1867 O 0 0 0 0 0 0 + 5.8165 0.0034 0.4084 C 0 0 0 0 0 0 + 3.8966 3.6050 -0.1579 O 0 0 0 0 0 0 + 4.2572 4.3099 1.0356 C 0 0 0 0 0 0 + 1.1256 3.7899 0.0775 O 0 0 0 0 0 0 + 0.8124 3.9753 -1.3078 C 0 0 0 0 0 0 + -0.7820 -0.2411 2.1855 H 0 0 0 0 0 0 + -1.0151 -0.6138 0.4674 H 0 0 0 0 0 0 + -2.9533 -0.0425 0.6396 H 0 0 0 0 0 0 + -4.4885 -0.3967 -0.0599 H 0 0 0 0 0 0 + -6.1065 -5.6310 0.9455 H 0 0 0 0 0 0 + -6.7131 -4.1943 0.1441 H 0 0 0 0 0 0 + 1.4099 -1.7799 1.2701 H 0 0 0 0 0 0 + -0.0763 1.5965 0.6896 H 0 0 0 0 0 0 + 3.4612 -0.8376 0.7944 H 0 0 0 0 0 0 + 6.8886 0.1745 0.2733 H 0 0 0 0 0 0 + 5.5031 -0.7476 -0.3240 H 0 0 0 0 0 0 + 5.6617 -0.3494 1.4334 H 0 0 0 0 0 0 + 4.8491 5.1815 0.7411 H 0 0 0 0 0 0 + 4.8729 3.6857 1.6918 H 0 0 0 0 0 0 + 3.3702 4.6670 1.5705 H 0 0 0 0 0 0 + 0.2707 4.9211 -1.4032 H 0 0 0 0 0 0 + 0.1640 3.1734 -1.6772 H 0 0 0 0 0 0 + 1.7225 4.0417 -1.9138 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 15 1 0 0 0 + 13 33 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +> <Name> +36-6a + +> <Family> +N.2 + +> <PC_uM> +13.000000 + +> <TG_uM> +34.000000 + +> <RL_uM> +17.000000 + +> <set> +1 + +$$$$ +36-6b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.5765 -2.0929 -0.3128 N 0 0 0 0 0 0 + -4.6027 -3.3850 0.0213 C 0 0 0 0 0 0 + -3.6126 -4.0479 0.6018 N 0 0 0 0 0 0 + -2.5195 -3.3005 0.8175 C 0 0 0 0 0 0 + -2.3406 -1.9633 0.4952 C 0 0 0 0 0 0 + -3.4750 -1.3479 -0.0751 C 0 0 0 0 0 0 + -1.1765 -3.9913 1.5891 S 0 0 0 0 0 0 + -0.3171 -2.5354 1.5022 C 0 0 0 0 0 0 + -0.9837 -1.5225 0.8341 C 0 0 0 0 0 0 + -0.4469 -0.1413 0.5252 C 0 0 0 0 0 0 + -3.5871 -0.0174 -0.3941 N 0 0 0 0 0 0 + -5.7480 -4.0722 -0.2458 N 0 0 0 0 0 0 + 0.9662 -0.0254 0.1970 N 0 0 0 0 0 0 + 1.3969 -2.4165 2.2835 Br 0 0 0 0 0 0 + 1.6579 1.1516 -0.0563 C 0 0 0 0 0 0 + 1.0913 2.4479 -0.1096 C 0 0 0 0 0 0 + 1.9114 3.5553 -0.3680 C 0 0 0 0 0 0 + 3.2833 3.3970 -0.5730 C 0 0 0 0 0 0 + 3.8622 2.1343 -0.5239 C 0 0 0 0 0 0 + 3.0498 1.0276 -0.2696 C 0 0 0 0 0 0 + 5.2122 2.1134 -0.7398 O 0 0 0 0 0 0 + 5.8601 0.8459 -0.6534 C 0 0 0 0 0 0 + -0.2624 2.5561 0.0934 O 0 0 0 0 0 0 + -0.8499 3.8540 0.0349 C 0 0 0 0 0 0 + -0.6810 0.4889 1.3921 H 0 0 0 0 0 0 + -0.9877 0.2353 -0.3461 H 0 0 0 0 0 0 + -2.9270 0.6902 -0.1121 H 0 0 0 0 0 0 + -4.4731 0.3026 -0.7695 H 0 0 0 0 0 0 + -5.8165 -5.0481 0.0020 H 0 0 0 0 0 0 + -6.5279 -3.5935 -0.6720 H 0 0 0 0 0 0 + 1.4880 -0.8980 0.1781 H 0 0 0 0 0 0 + 1.5166 4.5667 -0.4186 H 0 0 0 0 0 0 + 3.8980 4.2735 -0.7717 H 0 0 0 0 0 0 + 3.4828 0.0307 -0.2290 H 0 0 0 0 0 0 + 6.9279 1.0070 -0.8296 H 0 0 0 0 0 0 + 5.4930 0.1628 -1.4263 H 0 0 0 0 0 0 + 5.7480 0.4131 0.3461 H 0 0 0 0 0 0 + -1.9223 3.7406 0.2215 H 0 0 0 0 0 0 + -0.7296 4.2959 -0.9594 H 0 0 0 0 0 0 + -0.4440 4.5058 0.8153 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 29 1 0 0 0 + 12 30 1 0 0 0 + 13 15 1 0 0 0 + 13 31 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 24 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 +M END +> <Name> +36-6b + +> <Family> +N.2 + +> <PC_uM> +>100 + +> <TG_uM> +>100 + +> <RL_uM> +33.000000 + +> <set> +1 + +$$$$ +36-6c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.2395 -3.2761 0.0117 N 0 0 0 0 0 0 + -4.5915 -3.9952 1.0799 C 0 0 0 0 0 0 + -4.0129 -3.9337 2.2709 N 0 0 0 0 0 0 + -3.0147 -3.0396 2.3379 C 0 0 0 0 0 0 + -2.5572 -2.2159 1.3188 C 0 0 0 0 0 0 + -3.2205 -2.3928 0.0874 C 0 0 0 0 0 0 + -2.1640 -2.8470 3.7948 S 0 0 0 0 0 0 + -1.1881 -1.6435 3.1188 C 0 0 0 0 0 0 + -1.4807 -1.3517 1.7983 C 0 0 0 0 0 0 + -0.7894 -0.2769 0.9909 C 0 0 0 0 0 0 + -2.9071 -1.7525 -1.0852 N 0 0 0 0 0 0 + -5.6251 -4.8689 0.9283 N 0 0 0 0 0 0 + 0.5447 -0.5855 0.4399 N 0 0 0 0 0 0 + 0.1587 -0.8108 4.1456 Br 0 0 0 0 0 0 + 1.5303 0.3939 0.3630 C 0 0 0 0 0 0 + 1.2083 1.7562 0.2488 C 0 0 0 0 0 0 + 2.2023 2.7347 0.1664 C 0 0 0 0 0 0 + 3.5491 2.3818 0.2484 C 0 0 0 0 0 0 + 3.9134 1.0343 0.3344 C 0 0 0 0 0 0 + 2.9025 0.0619 0.3923 C 0 0 0 0 0 0 + 5.2600 0.7752 0.3654 O 0 0 0 0 0 0 + 5.6627 -0.5904 0.4397 C 0 0 0 0 0 0 + 4.5174 3.3543 0.1759 O 0 0 0 0 0 0 + 4.8177 3.8382 1.4896 C 0 0 0 0 0 0 + 1.8177 4.0483 0.0763 O 0 0 0 0 0 0 + 1.7946 4.4584 -1.2959 C 0 0 0 0 0 0 + 0.8281 -1.9488 -0.0058 C 0 0 0 0 0 0 + -0.7227 0.5955 1.6561 H 0 0 0 0 0 0 + -1.4341 0.0652 0.1763 H 0 0 0 0 0 0 + -2.0716 -1.2058 -1.2227 H 0 0 0 0 0 0 + -3.4400 -1.9980 -1.9121 H 0 0 0 0 0 0 + -5.9227 -5.4350 1.7091 H 0 0 0 0 0 0 + -6.0847 -4.9460 0.0332 H 0 0 0 0 0 0 + 0.1718 2.0811 0.1906 H 0 0 0 0 0 0 + 3.1771 -0.9842 0.4917 H 0 0 0 0 0 0 + 6.7567 -0.6152 0.4366 H 0 0 0 0 0 0 + 5.3144 -1.1522 -0.4330 H 0 0 0 0 0 0 + 5.3217 -1.0502 1.3729 H 0 0 0 0 0 0 + 5.6021 4.5948 1.3943 H 0 0 0 0 0 0 + 5.1959 3.0356 2.1321 H 0 0 0 0 0 0 + 3.9427 4.3122 1.9469 H 0 0 0 0 0 0 + 1.4620 5.5001 -1.3267 H 0 0 0 0 0 0 + 1.0847 3.8572 -1.8746 H 0 0 0 0 0 0 + 2.7928 4.4073 -1.7435 H 0 0 0 0 0 0 + 1.4604 -1.9535 -0.9014 H 0 0 0 0 0 0 + -0.0861 -2.4817 -0.2821 H 0 0 0 0 0 0 + 1.3266 -2.5162 0.7872 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 15 1 0 0 0 + 13 27 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +36-6c + +> <Family> +N.2 + +> <PC_uM> +31.000000 + +> <TG_uM> +127.000000 + +> <RL_uM> +28.000000 + +> <set> +0 + +$$$$ +36-6d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.3181 -2.4658 -0.8304 N 0 0 0 0 0 0 + -4.4746 -3.4837 0.0184 C 0 0 0 0 0 0 + -3.7052 -3.7299 1.0684 N 0 0 0 0 0 0 + -2.7207 -2.8338 1.2364 C 0 0 0 0 0 0 + -2.4500 -1.7251 0.4457 C 0 0 0 0 0 0 + -3.3157 -1.5764 -0.6582 C 0 0 0 0 0 0 + -1.6449 -3.0178 2.5367 S 0 0 0 0 0 0 + -0.8052 -1.6179 2.0988 C 0 0 0 0 0 0 + -1.3105 -0.9794 0.9798 C 0 0 0 0 0 0 + -0.7566 0.3097 0.4175 C 0 0 0 0 0 0 + -3.2356 -0.5975 -1.6155 N 0 0 0 0 0 0 + -5.5060 -4.3402 -0.2209 N 0 0 0 0 0 0 + 0.4694 0.1844 -0.3863 N 0 0 0 0 0 0 + 0.6792 -1.0381 3.1104 Br 0 0 0 0 0 0 + 1.4280 1.2063 -0.3394 C 0 0 0 0 0 0 + 1.1238 2.5874 -0.3692 C 0 0 0 0 0 0 + 2.1604 3.5276 -0.2974 C 0 0 0 0 0 0 + 3.4976 3.1213 -0.2145 C 0 0 0 0 0 0 + 3.8164 1.7691 -0.2045 C 0 0 0 0 0 0 + 2.7839 0.8289 -0.2683 C 0 0 0 0 0 0 + 5.0749 1.2389 -0.1330 O 0 0 0 0 0 0 + 6.1592 2.1643 -0.0730 C 0 0 0 0 0 0 + -0.2007 2.9263 -0.4981 O 0 0 0 0 0 0 + -0.5237 4.3087 -0.6285 C 0 0 0 0 0 0 + 0.3997 -0.5425 -1.6522 C 0 0 0 0 0 0 + -0.5658 0.9670 1.2783 H 0 0 0 0 0 0 + -1.5277 0.8325 -0.1537 H 0 0 0 0 0 0 + -2.4918 0.0763 -1.6888 H 0 0 0 0 0 0 + -3.9154 -0.6188 -2.3673 H 0 0 0 0 0 0 + -5.6607 -5.1251 0.3944 H 0 0 0 0 0 0 + -6.1085 -4.1838 -1.0154 H 0 0 0 0 0 0 + 1.9672 4.5975 -0.3090 H 0 0 0 0 0 0 + 4.2602 3.8942 -0.1635 H 0 0 0 0 0 0 + 3.0390 -0.2303 -0.2425 H 0 0 0 0 0 0 + 7.0879 1.5865 -0.0315 H 0 0 0 0 0 0 + 6.1042 2.7750 0.8343 H 0 0 0 0 0 0 + 6.1948 2.7887 -0.9718 H 0 0 0 0 0 0 + -1.6074 4.3846 -0.7613 H 0 0 0 0 0 0 + -0.0494 4.7442 -1.5141 H 0 0 0 0 0 0 + -0.2603 4.8609 0.2794 H 0 0 0 0 0 0 + -0.0725 0.0770 -2.4224 H 0 0 0 0 0 0 + -0.1843 -1.4616 -1.5476 H 0 0 0 0 0 0 + 1.3918 -0.8414 -2.0083 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 30 1 0 0 0 + 12 31 1 0 0 0 + 13 15 1 0 0 0 + 13 25 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 24 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 +M END +> <Name> +36-6d + +> <Family> +N.2 + +> <PC_uM> +>10 + +> <TG_uM> +>10 + +> <RL_uM> +>10 + +> <set> +0 + +$$$$ +36-6e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 43 0 0 0 0 0 0 0 0999 V2000 + -4.3031 -3.5698 1.3198 N 0 0 0 0 0 0 + -4.3157 -4.8643 1.6420 C 0 0 0 0 0 0 + -3.2932 -5.6965 1.5104 N 0 0 0 0 0 0 + -2.1810 -5.1120 1.0395 C 0 0 0 0 0 0 + -2.0129 -3.7765 0.6999 C 0 0 0 0 0 0 + -3.1833 -2.9979 0.8258 C 0 0 0 0 0 0 + -0.7936 -6.0546 0.7793 S 0 0 0 0 0 0 + 0.0765 -4.7077 0.2432 C 0 0 0 0 0 0 + -0.6278 -3.5169 0.2987 C 0 0 0 0 0 0 + -0.0568 -2.1598 -0.0336 C 0 0 0 0 0 0 + -3.3204 -1.6840 0.4523 N 0 0 0 0 0 0 + -5.4819 -5.3708 2.1303 N 0 0 0 0 0 0 + 1.2066 -1.8184 0.6101 N 0 0 0 0 0 0 + 1.8573 -4.9040 -0.3504 Br 0 0 0 0 0 0 + 1.9161 -0.6567 0.3899 C 0 0 0 0 0 0 + 1.4796 0.3674 -0.4517 C 0 0 0 0 0 0 + 2.2388 1.5331 -0.6527 C 0 0 0 0 0 0 + 3.4727 1.6990 -0.0020 C 0 0 0 0 0 0 + 3.9228 0.6737 0.8456 C 0 0 0 0 0 0 + 3.1475 -0.4826 1.0284 C 0 0 0 0 0 0 + 5.3551 0.7774 1.8198 Cl 0 0 0 0 0 0 + 1.6101 2.6403 -1.8330 Cl 0 0 0 0 0 0 + 4.2462 2.8730 -0.1974 N 0 0 0 0 0 0 + 5.5956 2.9270 -0.4919 C 0 0 0 0 0 0 + 5.9823 4.2449 -0.6058 C 0 0 0 0 0 0 + 4.8383 5.0369 -0.3729 C 0 0 0 0 0 0 + 3.7903 4.1764 -0.1278 C 0 0 0 0 0 0 + -0.7647 -1.3838 0.2585 H 0 0 0 0 0 0 + 0.0558 -2.1085 -1.1242 H 0 0 0 0 0 0 + -2.6637 -1.1961 -0.1367 H 0 0 0 0 0 0 + -4.2374 -1.2640 0.5572 H 0 0 0 0 0 0 + -5.5424 -6.3484 2.3724 H 0 0 0 0 0 0 + -6.2857 -4.7671 2.2249 H 0 0 0 0 0 0 + 1.5783 -2.5001 1.2674 H 0 0 0 0 0 0 + 0.5349 0.2699 -0.9835 H 0 0 0 0 0 0 + 3.5095 -1.2604 1.6996 H 0 0 0 0 0 0 + 6.1691 2.0191 -0.6307 H 0 0 0 0 0 0 + 6.9827 4.5929 -0.8371 H 0 0 0 0 0 0 + 4.7811 6.1193 -0.3765 H 0 0 0 0 0 0 + 2.7592 4.3899 0.1261 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 15 1 0 0 0 + 13 34 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 36 1 0 0 0 + 23 24 1 0 0 0 + 23 27 1 0 0 0 + 24 25 2 0 0 0 + 24 37 1 0 0 0 + 25 26 1 0 0 0 + 25 38 1 0 0 0 + 26 27 2 0 0 0 + 26 39 1 0 0 0 + 27 40 1 0 0 0 +M END +> <Name> +36-6e + +> <Family> +N.2 + +> <PC_uM> +7.500000 + +> <TG_uM> +26.000000 + +> <RL_uM> +10.000000 + +> <set> +0 + +$$$$ +37-1a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 28 30 0 0 0 0 0 0 0 0999 V2000 + -2.5421 -0.8635 -0.7603 N 0 0 0 0 0 0 + -2.6168 -2.1361 -0.3410 C 0 0 0 0 0 0 + -1.6234 -2.8415 0.2056 N 0 0 0 0 0 0 + -0.4859 -2.1406 0.3191 C 0 0 0 0 0 0 + -0.2786 -0.8224 -0.0614 C 0 0 0 0 0 0 + -1.3815 -0.1769 -0.6410 C 0 0 0 0 0 0 + 0.6816 -2.6312 0.8393 N 0 0 0 0 0 0 + 1.6437 -1.6529 0.8096 C 0 0 0 0 0 0 + 1.0813 -0.5124 0.2646 C 0 0 0 0 0 0 + 1.8299 0.7224 0.1219 C 0 0 0 0 0 0 + -1.3665 1.1112 -1.1141 N 0 0 0 0 0 0 + -3.8161 -2.7656 -0.4909 N 0 0 0 0 0 0 + 2.9868 0.7634 -0.6663 C 0 0 0 0 0 0 + 3.7066 1.9532 -0.7989 C 0 0 0 0 0 0 + 3.2768 3.1061 -0.1432 C 0 0 0 0 0 0 + 2.1287 3.0715 0.6470 C 0 0 0 0 0 0 + 1.4073 1.8829 0.7814 C 0 0 0 0 0 0 + 0.8044 -3.5719 1.1919 H 0 0 0 0 0 0 + 2.6371 -1.8570 1.1911 H 0 0 0 0 0 0 + -0.5257 1.6734 -1.1060 H 0 0 0 0 0 0 + -2.2035 1.4948 -1.5351 H 0 0 0 0 0 0 + -3.9183 -3.7237 -0.1907 H 0 0 0 0 0 0 + -4.5923 -2.2682 -0.9012 H 0 0 0 0 0 0 + 3.3341 -0.1277 -1.1870 H 0 0 0 0 0 0 + 4.6036 1.9796 -1.4151 H 0 0 0 0 0 0 + 3.8385 4.0330 -0.2470 H 0 0 0 0 0 0 + 1.7944 3.9707 1.1615 H 0 0 0 0 0 0 + 0.5162 1.8714 1.4072 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 18 1 0 0 0 + 8 9 2 0 0 0 + 8 19 1 0 0 0 + 9 10 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 28 1 0 0 0 +M END +> <Name> +37-1a + +> <Family> +N.2 + +> <PC_uM> +>186 + +> <TG_uM> +12.000000 + +> <RL_uM> +9.100000 + +> <set> +1 + +$$$$ +37-1b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 28 30 0 0 0 0 0 0 0 0999 V2000 + -2.5430 -1.1505 -0.7605 N 0 0 0 0 0 0 + -2.6144 -2.4240 -0.3432 C 0 0 0 0 0 0 + -1.6191 -3.1278 0.2017 N 0 0 0 0 0 0 + -0.4832 -2.4243 0.3160 C 0 0 0 0 0 0 + -0.2794 -1.1050 -0.0624 C 0 0 0 0 0 0 + -1.3840 -0.4613 -0.6406 C 0 0 0 0 0 0 + 0.6856 -2.9127 0.8352 N 0 0 0 0 0 0 + 1.6451 -1.9319 0.8072 C 0 0 0 0 0 0 + 1.0797 -0.7921 0.2640 C 0 0 0 0 0 0 + 1.8254 0.4445 0.1240 C 0 0 0 0 0 0 + -1.3723 0.8275 -1.1120 N 0 0 0 0 0 0 + -3.8122 -3.0562 -0.4937 N 0 0 0 0 0 0 + 2.9842 0.4884 -0.6620 C 0 0 0 0 0 0 + 3.7036 1.6802 -0.7915 C 0 0 0 0 0 0 + 3.2669 2.8282 -0.1329 C 0 0 0 0 0 0 + 2.1178 2.7947 0.6549 C 0 0 0 0 0 0 + 1.3983 1.6031 0.7849 C 0 0 0 0 0 0 + 4.1529 4.2954 -0.2921 Cl 0 0 0 0 0 0 + 0.8109 -3.8537 1.1863 H 0 0 0 0 0 0 + 2.6390 -2.1342 1.1886 H 0 0 0 0 0 0 + -0.5332 1.3916 -1.1060 H 0 0 0 0 0 0 + -2.2106 1.2087 -1.5324 H 0 0 0 0 0 0 + -3.9117 -4.0152 -0.1956 H 0 0 0 0 0 0 + -4.5898 -2.5600 -0.9029 H 0 0 0 0 0 0 + 3.3341 -0.4012 -1.1833 H 0 0 0 0 0 0 + 4.6001 1.7012 -1.4067 H 0 0 0 0 0 0 + 1.7745 3.6873 1.1727 H 0 0 0 0 0 0 + 0.5059 1.5886 1.4088 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 8 9 2 0 0 0 + 8 20 1 0 0 0 + 9 10 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 11 21 1 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 12 24 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 28 1 0 0 0 +M END +> <Name> +37-1b + +> <Family> +N.2 + +> <PC_uM> +>161 + +> <TG_uM> +113.000000 + +> <RL_uM> +62.000000 + +> <set> +0 + +$$$$ +37-1c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 28 30 0 0 0 0 0 0 0 0999 V2000 + -2.8227 -1.1568 -0.8040 N 0 0 0 0 0 0 + -2.9012 -2.4275 -0.3793 C 0 0 0 0 0 0 + -1.9170 -3.1255 0.1926 N 0 0 0 0 0 0 + -0.7852 -2.4190 0.3270 C 0 0 0 0 0 0 + -0.5751 -1.1021 -0.0564 C 0 0 0 0 0 0 + -1.6679 -0.4646 -0.6633 C 0 0 0 0 0 0 + 0.3726 -2.9016 0.8755 N 0 0 0 0 0 0 + 1.3310 -1.9193 0.8617 C 0 0 0 0 0 0 + 0.7759 -0.7847 0.2976 C 0 0 0 0 0 0 + 1.5234 0.4515 0.1652 C 0 0 0 0 0 0 + -1.6484 0.8208 -1.1432 N 0 0 0 0 0 0 + -4.0943 -3.0629 -0.5516 N 0 0 0 0 0 0 + 2.7005 0.4892 -0.5926 C 0 0 0 0 0 0 + 3.4238 1.6806 -0.7135 C 0 0 0 0 0 0 + 2.9731 2.8412 -0.0738 C 0 0 0 0 0 0 + 1.8010 2.8041 0.6856 C 0 0 0 0 0 0 + 1.0797 1.6132 0.8065 C 0 0 0 0 0 0 + 3.8185 4.3456 -0.1817 Cl 0 0 0 0 0 0 + 4.8666 1.6542 -1.6678 Cl 0 0 0 0 0 0 + 0.4915 -3.8398 1.2362 H 0 0 0 0 0 0 + 2.3162 -2.1174 1.2669 H 0 0 0 0 0 0 + -0.8127 1.3891 -1.1213 H 0 0 0 0 0 0 + -2.4789 1.1969 -1.5833 H 0 0 0 0 0 0 + -4.1990 -4.0197 -0.2483 H 0 0 0 0 0 0 + -4.8636 -2.5708 -0.9809 H 0 0 0 0 0 0 + 3.0533 -0.4100 -1.0939 H 0 0 0 0 0 0 + 1.4404 3.6978 1.1905 H 0 0 0 0 0 0 + 0.1724 1.6026 1.4091 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 20 1 0 0 0 + 8 9 2 0 0 0 + 8 21 1 0 0 0 + 9 10 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 14 1 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 28 1 0 0 0 +M END +> <Name> +37-1c + +> <Family> +N.2 + +> <PC_uM> +33.000000 + +> <TG_uM> +16.000000 + +> <RL_uM> +23.000000 + +> <set> +2 + +$$$$ +37-1d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -3.4695 -1.5526 1.1555 N 0 0 0 0 0 0 + -3.6154 -2.7789 0.6303 C 0 0 0 0 0 0 + -2.7342 -3.4062 -0.1523 N 0 0 0 0 0 0 + -1.6375 -2.6740 -0.3964 C 0 0 0 0 0 0 + -1.3682 -1.3959 0.0719 C 0 0 0 0 0 0 + -2.3498 -0.8349 0.9028 C 0 0 0 0 0 0 + -0.5822 -3.0867 -1.1646 N 0 0 0 0 0 0 + 0.3655 -2.0952 -1.2121 C 0 0 0 0 0 0 + -0.0919 -1.0254 -0.4634 C 0 0 0 0 0 0 + 0.6640 0.2086 -0.3439 C 0 0 0 0 0 0 + -2.2524 0.3981 1.4978 N 0 0 0 0 0 0 + -4.7669 -3.4441 0.9272 N 0 0 0 0 0 0 + 1.9644 0.1889 0.1719 C 0 0 0 0 0 0 + 2.6887 1.3754 0.2620 C 0 0 0 0 0 0 + 2.1054 2.5911 -0.1125 C 0 0 0 0 0 0 + 0.8099 2.6222 -0.6523 C 0 0 0 0 0 0 + 0.0964 1.4235 -0.7652 C 0 0 0 0 0 0 + 2.8354 3.7529 -0.0153 O 0 0 0 0 0 0 + 2.6439 4.3385 1.2772 C 0 0 0 0 0 0 + 3.9539 1.3392 0.7896 O 0 0 0 0 0 0 + 4.9080 1.1121 -0.2541 C 0 0 0 0 0 0 + 0.3444 3.8548 -1.0325 O 0 0 0 0 0 0 + -0.9927 3.9222 -1.5238 C 0 0 0 0 0 0 + -0.5234 -3.9852 -1.6268 H 0 0 0 0 0 0 + 1.2727 -2.2400 -1.7868 H 0 0 0 0 0 0 + -1.4180 0.9635 1.4274 H 0 0 0 0 0 0 + -2.9999 0.7118 2.1045 H 0 0 0 0 0 0 + -4.9212 -4.3686 0.5532 H 0 0 0 0 0 0 + -5.4584 -3.0037 1.5155 H 0 0 0 0 0 0 + 2.4152 -0.7445 0.5021 H 0 0 0 0 0 0 + -0.9072 1.4052 -1.1831 H 0 0 0 0 0 0 + 3.2060 5.2767 1.3042 H 0 0 0 0 0 0 + 3.0319 3.6872 2.0678 H 0 0 0 0 0 0 + 1.5883 4.5699 1.4577 H 0 0 0 0 0 0 + 5.9029 1.1007 0.2008 H 0 0 0 0 0 0 + 4.8820 1.9172 -0.9966 H 0 0 0 0 0 0 + 4.7428 0.1420 -0.7356 H 0 0 0 0 0 0 + -1.2120 4.9705 -1.7475 H 0 0 0 0 0 0 + -1.7085 3.5855 -0.7667 H 0 0 0 0 0 0 + -1.0981 3.3538 -2.4536 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 25 1 0 0 0 + 9 10 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 28 1 0 0 0 + 12 29 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 31 1 0 0 0 + 18 19 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +37-1d + +> <Family> +N.2 + +> <PC_uM> +8.300000 + +> <TG_uM> +14.000000 + +> <RL_uM> +27.000000 + +> <set> +2 + +$$$$ +41-4a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 48 0 0 0 0 0 0 0 0999 V2000 + -5.2440 -2.1342 0.8939 N 0 0 0 0 0 0 + -5.1328 -3.4697 0.9424 C 0 0 0 0 0 0 + -4.0328 -4.1483 1.2538 N 0 0 0 0 0 0 + -2.9978 -3.3471 1.5266 C 0 0 0 0 0 0 + -2.9694 -1.9592 1.5121 C 0 0 0 0 0 0 + -4.1805 -1.3449 1.1725 C 0 0 0 0 0 0 + -1.7797 -3.8425 1.8748 O 0 0 0 0 0 0 + -0.9652 -2.7821 2.0866 C 0 0 0 0 0 0 + -1.6315 -1.5885 1.8745 C 0 0 0 0 0 0 + -1.0232 -0.2310 2.0256 C 0 0 0 0 0 0 + -4.3929 0.0074 1.0995 N 0 0 0 0 0 0 + -6.2494 -4.1926 0.6475 N 0 0 0 0 0 0 + 0.1802 -0.0133 1.2307 N 0 0 0 0 0 0 + 0.9831 1.1198 1.2940 C 0 0 0 0 0 0 + 2.2192 1.1849 0.5716 C 0 0 0 0 0 0 + 3.0244 2.3500 0.6729 C 0 0 0 0 0 0 + 2.6187 3.4135 1.4871 C 0 0 0 0 0 0 + 1.4362 3.3395 2.2109 C 0 0 0 0 0 0 + 0.6358 2.2028 2.1197 C 0 0 0 0 0 0 + 2.7105 0.1394 -0.2519 C 0 0 0 0 0 0 + 3.9256 0.2292 -0.9572 C 0 0 0 0 0 0 + 4.6977 1.4003 -0.8479 C 0 0 0 0 0 0 + 4.2364 2.4442 -0.0336 C 0 0 0 0 0 0 + 4.3870 -0.8232 -1.7667 C 0 0 0 0 0 0 + 5.5949 -0.7173 -2.4585 C 0 0 0 0 0 0 + 6.3566 0.4418 -2.3507 C 0 0 0 0 0 0 + 5.9111 1.4949 -1.5506 C 0 0 0 0 0 0 + 0.0517 -3.0189 2.3760 H 0 0 0 0 0 0 + -0.7833 -0.1028 3.0895 H 0 0 0 0 0 0 + -1.7527 0.5392 1.7678 H 0 0 0 0 0 0 + -3.6813 0.7019 1.2672 H 0 0 0 0 0 0 + -5.3151 0.3367 0.8376 H 0 0 0 0 0 0 + -6.2158 -5.2012 0.6709 H 0 0 0 0 0 0 + -7.1050 -3.7133 0.4085 H 0 0 0 0 0 0 + 0.3065 -0.6568 0.4555 H 0 0 0 0 0 0 + 3.2287 4.3124 1.5741 H 0 0 0 0 0 0 + 1.1334 4.1681 2.8487 H 0 0 0 0 0 0 + -0.2821 2.1934 2.7037 H 0 0 0 0 0 0 + 2.1410 -0.7833 -0.3486 H 0 0 0 0 0 0 + 4.8378 3.3499 0.0552 H 0 0 0 0 0 0 + 3.8055 -1.7397 -1.8644 H 0 0 0 0 0 0 + 5.9394 -1.5413 -3.0812 H 0 0 0 0 0 0 + 7.2989 0.5276 -2.8891 H 0 0 0 0 0 0 + 6.5225 2.3941 -1.4779 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 18 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 2 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 27 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 25 42 1 0 0 0 + 26 27 2 0 0 0 + 26 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +41-4a + +> <Family> +N.2 + +> <PC_uM> +51.000000 + +> <TG_uM> +15.400000 + +> <RL_uM> +>51 + +> <set> +0 + +$$$$ +41-4b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 48 0 0 0 0 0 0 0 0999 V2000 + -5.3576 -3.9586 0.7486 N 0 0 0 0 0 0 + -5.1535 -5.2817 0.6559 C 0 0 0 0 0 0 + -3.9698 -5.8886 0.6199 N 0 0 0 0 0 0 + -2.9516 -5.0241 0.6757 C 0 0 0 0 0 0 + -3.0179 -3.6417 0.7588 C 0 0 0 0 0 0 + -4.3088 -3.1069 0.8078 C 0 0 0 0 0 0 + -1.6534 -5.4319 0.6630 O 0 0 0 0 0 0 + -0.8848 -4.3173 0.7311 C 0 0 0 0 0 0 + -1.6622 -3.1743 0.7712 C 0 0 0 0 0 0 + -1.1768 -1.7600 0.8410 C 0 0 0 0 0 0 + -4.6003 -1.7719 0.9221 N 0 0 0 0 0 0 + -6.2616 -6.0721 0.5958 N 0 0 0 0 0 0 + 0.1573 -1.5133 0.3068 N 0 0 0 0 0 0 + 0.8123 -0.2989 0.3658 C 0 0 0 0 0 0 + 2.0796 -0.1847 -0.2262 C 0 0 0 0 0 0 + 2.8230 1.0107 -0.1860 C 0 0 0 0 0 0 + 2.2874 2.1306 0.4782 C 0 0 0 0 0 0 + 1.0289 2.0204 1.0839 C 0 0 0 0 0 0 + 0.3076 0.8206 1.0305 C 0 0 0 0 0 0 + 4.0873 1.1120 -0.7916 C 0 0 0 0 0 0 + 4.8258 2.3064 -0.7503 C 0 0 0 0 0 0 + 4.2866 3.4289 -0.0852 C 0 0 0 0 0 0 + 3.0238 3.3268 0.5215 C 0 0 0 0 0 0 + 6.0890 2.4079 -1.3562 C 0 0 0 0 0 0 + 6.8107 3.6017 -1.3062 C 0 0 0 0 0 0 + 6.2792 4.7083 -0.6509 C 0 0 0 0 0 0 + 5.0251 4.6231 -0.0439 C 0 0 0 0 0 0 + 0.1851 -4.4868 0.7372 H 0 0 0 0 0 0 + -1.2081 -1.4633 1.8970 H 0 0 0 0 0 0 + -1.8774 -1.1200 0.2931 H 0 0 0 0 0 0 + -3.9006 -1.0516 1.0215 H 0 0 0 0 0 0 + -5.5736 -1.4912 0.9615 H 0 0 0 0 0 0 + -6.1614 -7.0737 0.5216 H 0 0 0 0 0 0 + -7.1776 -5.6486 0.6189 H 0 0 0 0 0 0 + 0.5307 -2.2241 -0.3191 H 0 0 0 0 0 0 + 2.5024 -1.0508 -0.7361 H 0 0 0 0 0 0 + 0.5925 2.8696 1.6090 H 0 0 0 0 0 0 + -0.6626 0.7934 1.5216 H 0 0 0 0 0 0 + 4.5038 0.2447 -1.3051 H 0 0 0 0 0 0 + 2.6067 4.1926 1.0367 H 0 0 0 0 0 0 + 6.5230 1.5533 -1.8746 H 0 0 0 0 0 0 + 7.7887 3.6661 -1.7800 H 0 0 0 0 0 0 + 6.8405 5.6403 -0.6110 H 0 0 0 0 0 0 + 4.6269 5.5012 0.4642 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 36 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 23 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 2 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 24 1 0 0 0 + 22 23 2 0 0 0 + 22 27 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 25 42 1 0 0 0 + 26 27 2 0 0 0 + 26 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +41-4b + +> <Family> +N.2 + +> <PC_uM> +>14 + +> <TG_uM> +>14 + +> <RL_uM> +>14 + +> <set> +0 + +$$$$ +41-4c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 47 0 0 0 0 0 0 0 0999 V2000 + -5.2527 -2.2694 1.1133 N 0 0 0 0 0 0 + -5.0894 -3.5940 0.9749 C 0 0 0 0 0 0 + -3.9255 -4.2377 0.9396 N 0 0 0 0 0 0 + -2.8814 -3.4097 1.0487 C 0 0 0 0 0 0 + -2.9046 -2.0299 1.1841 C 0 0 0 0 0 0 + -4.1787 -1.4551 1.2268 C 0 0 0 0 0 0 + -1.5973 -3.8602 1.0458 O 0 0 0 0 0 0 + -0.7944 -2.7760 1.1747 C 0 0 0 0 0 0 + -1.5346 -1.6100 1.2440 C 0 0 0 0 0 0 + -0.9978 -0.2198 1.3821 C 0 0 0 0 0 0 + -4.4318 -0.1169 1.3865 N 0 0 0 0 0 0 + -6.2211 -4.3446 0.8644 N 0 0 0 0 0 0 + 0.3224 0.0107 0.8064 N 0 0 0 0 0 0 + 1.0300 1.1894 0.9217 C 0 0 0 0 0 0 + 2.2785 1.3260 0.3063 C 0 0 0 0 0 0 + 3.0519 2.4811 0.4108 C 0 0 0 0 0 0 + 2.5838 3.5688 1.1711 C 0 0 0 0 0 0 + 1.3514 3.4570 1.8084 C 0 0 0 0 0 0 + 0.5919 2.2804 1.6868 C 0 0 0 0 0 0 + 2.9948 0.3043 -0.5493 C 0 0 0 0 0 0 + 4.2460 1.0699 -0.8915 C 0 0 0 0 0 0 + 4.2306 2.3270 -0.3101 C 0 0 0 0 0 0 + 5.3082 0.6361 -1.6765 C 0 0 0 0 0 0 + 6.3867 1.4994 -1.8798 C 0 0 0 0 0 0 + 6.3951 2.7762 -1.3028 C 0 0 0 0 0 0 + 5.3222 3.2007 -0.5154 C 0 0 0 0 0 0 + 0.2692 -2.9806 1.1965 H 0 0 0 0 0 0 + -0.9755 0.0082 2.4552 H 0 0 0 0 0 0 + -1.6931 0.4791 0.9055 H 0 0 0 0 0 0 + -3.7135 0.5770 1.5306 H 0 0 0 0 0 0 + -5.3967 0.1923 1.4151 H 0 0 0 0 0 0 + -6.1514 -5.3460 0.7600 H 0 0 0 0 0 0 + -7.1231 -3.8924 0.8892 H 0 0 0 0 0 0 + 0.6260 -0.6666 0.1115 H 0 0 0 0 0 0 + 3.1698 4.4793 1.2668 H 0 0 0 0 0 0 + 0.9722 4.2837 2.4068 H 0 0 0 0 0 0 + -0.3624 2.2481 2.2096 H 0 0 0 0 0 0 + 2.4197 0.0729 -1.4506 H 0 0 0 0 0 0 + 3.2311 -0.5950 0.0269 H 0 0 0 0 0 0 + 5.3035 -0.3543 -2.1255 H 0 0 0 0 0 0 + 7.2284 1.1787 -2.4922 H 0 0 0 0 0 0 + 7.2419 3.4401 -1.4695 H 0 0 0 0 0 0 + 5.3317 4.1923 -0.0696 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 18 19 2 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 +M END +> <Name> +41-4c + +> <Family> +N.2 + +> <PC_uM> +>29 + +> <TG_uM> +>29 + +> <RL_uM> +>29 + +> <set> +1 + +$$$$ +41-4d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 47 0 0 0 0 0 0 0 0999 V2000 + -3.3581 -3.5136 -0.1615 N 0 0 0 0 0 0 + -3.6203 -4.8304 -0.1147 C 0 0 0 0 0 0 + -2.7645 -5.8127 -0.3960 N 0 0 0 0 0 0 + -1.5623 -5.3513 -0.7569 C 0 0 0 0 0 0 + -1.1630 -4.0296 -0.8529 C 0 0 0 0 0 0 + -2.1299 -3.0790 -0.5213 C 0 0 0 0 0 0 + -0.5303 -6.1751 -1.0931 O 0 0 0 0 0 0 + 0.5256 -5.3836 -1.4142 C 0 0 0 0 0 0 + 0.1974 -4.0472 -1.2941 C 0 0 0 0 0 0 + 1.0767 -2.8771 -1.5915 C 0 0 0 0 0 0 + -1.9012 -1.7259 -0.5290 N 0 0 0 0 0 0 + -4.8803 -5.1918 0.2583 N 0 0 0 0 0 0 + 1.2922 -1.9686 -0.4750 N 0 0 0 0 0 0 + 2.1961 -0.0391 0.6189 C 0 0 0 0 0 0 + 2.9095 1.1567 0.5761 C 0 0 0 0 0 0 + 3.4540 1.6386 -0.6008 C 0 0 0 0 0 0 + 3.2789 0.9032 -1.7893 C 0 0 0 0 0 0 + 2.5622 -0.3009 -1.7497 C 0 0 0 0 0 0 + 2.0215 -0.7975 -0.5497 C 0 0 0 0 0 0 + 3.2029 2.0856 1.7263 C 0 0 0 0 0 0 + 3.9946 3.1446 1.0010 C 0 0 0 0 0 0 + 4.1099 2.8382 -0.3472 C 0 0 0 0 0 0 + 4.5605 4.2925 1.5432 C 0 0 0 0 0 0 + 5.2633 5.1549 0.6986 C 0 0 0 0 0 0 + 5.3924 4.8675 -0.6671 C 0 0 0 0 0 0 + 4.8188 3.7114 -1.2015 C 0 0 0 0 0 0 + 1.4277 -5.9036 -1.7128 H 0 0 0 0 0 0 + 0.6188 -2.3298 -2.4258 H 0 0 0 0 0 0 + 2.0493 -3.2438 -1.9439 H 0 0 0 0 0 0 + -0.9648 -1.3554 -0.6621 H 0 0 0 0 0 0 + -2.6331 -1.0957 -0.2263 H 0 0 0 0 0 0 + -5.1287 -6.1687 0.3107 H 0 0 0 0 0 0 + -5.5571 -4.4772 0.4824 H 0 0 0 0 0 0 + 1.0428 -2.3216 0.4471 H 0 0 0 0 0 0 + 1.7799 -0.3802 1.5648 H 0 0 0 0 0 0 + 3.6914 1.2596 -2.7299 H 0 0 0 0 0 0 + 2.4412 -0.8446 -2.6843 H 0 0 0 0 0 0 + 3.8116 1.5901 2.4879 H 0 0 0 0 0 0 + 2.2809 2.4994 2.1446 H 0 0 0 0 0 0 + 4.4619 4.5186 2.6022 H 0 0 0 0 0 0 + 5.7156 6.0591 1.1039 H 0 0 0 0 0 0 + 5.9432 5.5487 -1.3137 H 0 0 0 0 0 0 + 4.9208 3.4906 -2.2613 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 19 1 0 0 0 + 13 34 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 35 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 36 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 20 21 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 +M END +> <Name> +41-4d + +> <Family> +N.2 + +> <PC_uM> +36.200000 + +> <TG_uM> +27.700000 + +> <RL_uM> +>10 + +> <set> +0 + +$$$$ +41-4e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 45 49 0 0 0 0 0 0 0 0999 V2000 + -4.5645 -4.2327 -1.4015 N 0 0 0 0 0 0 + -4.4317 -5.5230 -1.0559 C 0 0 0 0 0 0 + -3.3229 -6.1001 -0.5983 N 0 0 0 0 0 0 + -2.3015 -5.2420 -0.5095 C 0 0 0 0 0 0 + -2.2991 -3.8946 -0.8338 C 0 0 0 0 0 0 + -3.5147 -3.3868 -1.2997 C 0 0 0 0 0 0 + -1.0738 -5.6176 -0.0574 O 0 0 0 0 0 0 + -0.2832 -4.5163 -0.0895 C 0 0 0 0 0 0 + -0.9740 -3.4189 -0.5683 C 0 0 0 0 0 0 + -0.4508 -2.0280 -0.7432 C 0 0 0 0 0 0 + -3.7274 -2.0811 -1.6603 N 0 0 0 0 0 0 + -5.5362 -6.3105 -1.1843 N 0 0 0 0 0 0 + 1.0042 -1.8931 -0.6956 N 0 0 0 0 0 0 + 2.6652 -0.3231 -1.4069 C 0 0 0 0 0 0 + 3.2524 0.9373 -1.2870 C 0 0 0 0 0 0 + 2.8789 1.8852 -0.3433 C 0 0 0 0 0 0 + 1.8528 1.5560 0.5569 C 0 0 0 0 0 0 + 1.2606 0.2826 0.4673 C 0 0 0 0 0 0 + 1.6250 -0.6578 -0.5205 C 0 0 0 0 0 0 + 4.2562 1.4157 -2.0738 O 0 0 0 0 0 0 + 4.5370 2.6756 -1.6394 C 0 0 0 0 0 0 + 3.7150 3.0170 -0.5701 C 0 0 0 0 0 0 + 5.5077 3.5168 -2.1786 C 0 0 0 0 0 0 + 5.6419 4.7766 -1.5857 C 0 0 0 0 0 0 + 4.8373 5.1583 -0.5093 C 0 0 0 0 0 0 + 3.8673 4.2897 0.0117 C 0 0 0 0 0 0 + 0.2912 0.0125 1.4067 O 0 0 0 0 0 0 + 0.8381 -0.7916 2.4589 C 0 0 0 0 0 0 + 0.7348 -4.6594 0.2524 H 0 0 0 0 0 0 + -0.9431 -1.4104 0.0129 H 0 0 0 0 0 0 + -0.7801 -1.6514 -1.7194 H 0 0 0 0 0 0 + -3.0212 -1.3622 -1.6031 H 0 0 0 0 0 0 + -4.6500 -1.8113 -1.9817 H 0 0 0 0 0 0 + -5.4883 -7.2870 -0.9335 H 0 0 0 0 0 0 + -6.3970 -5.9097 -1.5261 H 0 0 0 0 0 0 + 1.4955 -2.5588 -1.2920 H 0 0 0 0 0 0 + 2.9954 -1.0070 -2.1820 H 0 0 0 0 0 0 + 1.5337 2.2610 1.3197 H 0 0 0 0 0 0 + 6.1267 3.2092 -3.0145 H 0 0 0 0 0 0 + 6.3876 5.4717 -1.9711 H 0 0 0 0 0 0 + 4.9643 6.1459 -0.0664 H 0 0 0 0 0 0 + 3.2477 4.5996 0.8499 H 0 0 0 0 0 0 + 0.0649 -0.9054 3.2247 H 0 0 0 0 0 0 + 1.7043 -0.3047 2.9205 H 0 0 0 0 0 0 + 1.1072 -1.7904 2.1007 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 19 1 0 0 0 + 13 36 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 27 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 + 27 28 1 0 0 0 + 28 43 1 0 0 0 + 28 44 1 0 0 0 + 28 45 1 0 0 0 +M END +> <Name> +41-4e + +> <Family> +N.2 + +> <PC_uM> +10.300000 + +> <TG_uM> +>32 + +> <RL_uM> +>32 + +> <set> +0 + +$$$$ +41-4f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 52 0 0 0 0 0 0 0 0999 V2000 + -4.1811 -3.8446 -0.3453 N 0 0 0 0 0 0 + -4.4059 -5.1244 -0.0060 C 0 0 0 0 0 0 + -3.7126 -5.8322 0.8838 N 0 0 0 0 0 0 + -2.7362 -5.1172 1.4529 C 0 0 0 0 0 0 + -2.4061 -3.7946 1.2084 C 0 0 0 0 0 0 + -3.1787 -3.1501 0.2395 C 0 0 0 0 0 0 + -1.9072 -5.6399 2.3991 O 0 0 0 0 0 0 + -1.0543 -4.6523 2.7719 C 0 0 0 0 0 0 + -1.3182 -3.4828 2.0847 C 0 0 0 0 0 0 + -0.6137 -2.1764 2.2526 C 0 0 0 0 0 0 + -2.9847 -1.8533 -0.1638 N 0 0 0 0 0 0 + -5.4421 -5.7538 -0.6289 N 0 0 0 0 0 0 + 0.3524 -1.8625 1.2120 N 0 0 0 0 0 0 + 1.8205 1.4593 2.0717 C 0 0 0 0 0 0 + 2.7990 1.5433 1.0714 C 0 0 0 0 0 0 + 2.9631 0.5314 0.1269 C 0 0 0 0 0 0 + 2.1203 -0.6031 0.1943 C 0 0 0 0 0 0 + 1.1394 -0.7272 1.1925 C 0 0 0 0 0 0 + 1.0068 0.3165 2.1111 C 0 0 0 0 0 0 + 3.7347 2.5212 0.7866 N 0 0 0 0 0 0 + 4.4917 2.1663 -0.3155 C 0 0 0 0 0 0 + 4.0267 0.9220 -0.7461 C 0 0 0 0 0 0 + 5.5403 2.8352 -0.9704 C 0 0 0 0 0 0 + 6.1246 2.2202 -2.0812 C 0 0 0 0 0 0 + 5.6798 0.9800 -2.5265 C 0 0 0 0 0 0 + 4.6348 0.3219 -1.8699 C 0 0 0 0 0 0 + 3.9056 3.7564 1.5409 C 0 0 0 0 0 0 + 3.0866 4.8964 0.9610 C 0 0 0 0 0 0 + -0.3286 -4.9205 3.5301 H 0 0 0 0 0 0 + -0.1027 -2.1838 3.2243 H 0 0 0 0 0 0 + -1.3703 -1.3834 2.3041 H 0 0 0 0 0 0 + -2.1882 -1.3084 0.1425 H 0 0 0 0 0 0 + -3.5667 -1.4759 -0.9018 H 0 0 0 0 0 0 + -5.6627 -6.7100 -0.3931 H 0 0 0 0 0 0 + -6.0043 -5.2481 -1.2972 H 0 0 0 0 0 0 + 0.5270 -2.5891 0.5209 H 0 0 0 0 0 0 + 1.6835 2.2502 2.8048 H 0 0 0 0 0 0 + 2.2474 -1.3946 -0.5423 H 0 0 0 0 0 0 + 0.2557 0.2720 2.8979 H 0 0 0 0 0 0 + 5.8964 3.8057 -0.6333 H 0 0 0 0 0 0 + 6.9398 2.7211 -2.6031 H 0 0 0 0 0 0 + 6.1472 0.5164 -3.3938 H 0 0 0 0 0 0 + 4.2953 -0.6480 -2.2272 H 0 0 0 0 0 0 + 4.9720 4.0065 1.5453 H 0 0 0 0 0 0 + 3.6220 3.5650 2.5805 H 0 0 0 0 0 0 + 3.2332 5.8064 1.5512 H 0 0 0 0 0 0 + 2.0184 4.6554 0.9627 H 0 0 0 0 0 0 + 3.3785 5.1098 -0.0731 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 29 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 18 1 0 0 0 + 13 36 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 20 27 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 + 27 28 1 0 0 0 + 27 44 1 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 + 28 48 1 0 0 0 +M END +> <Name> +41-4f + +> <Family> +N.2 + +> <PC_uM> +16.200000 + +> <TG_uM> +4.500000 + +> <RL_uM> +12.600000 + +> <set> +1 + +$$$$ +41-4g + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 48 0 0 0 0 0 0 0 0999 V2000 + -3.3338 -3.4999 -0.3385 N 0 0 0 0 0 0 + -3.5996 -4.8160 -0.2957 C 0 0 0 0 0 0 + -2.7545 -5.7989 -0.6067 N 0 0 0 0 0 0 + -1.5606 -5.3383 -0.9945 C 0 0 0 0 0 0 + -1.1590 -4.0172 -1.0887 C 0 0 0 0 0 0 + -2.1135 -3.0663 -0.7242 C 0 0 0 0 0 0 + -0.5409 -6.1629 -1.3644 O 0 0 0 0 0 0 + 0.5101 -5.3726 -1.7040 C 0 0 0 0 0 0 + 0.1904 -4.0363 -1.5625 C 0 0 0 0 0 0 + 1.0678 -2.8660 -1.8646 C 0 0 0 0 0 0 + -1.8817 -1.7138 -0.7248 N 0 0 0 0 0 0 + -4.8508 -5.1758 0.1067 N 0 0 0 0 0 0 + 1.3236 -1.9856 -0.7345 N 0 0 0 0 0 0 + 2.2524 -0.0808 0.3787 C 0 0 0 0 0 0 + 2.9659 1.1168 0.3483 C 0 0 0 0 0 0 + 3.4870 1.6215 -0.8306 C 0 0 0 0 0 0 + 3.2914 0.9072 -2.0292 C 0 0 0 0 0 0 + 2.5757 -0.2978 -1.9997 C 0 0 0 0 0 0 + 2.0552 -0.8161 -0.8004 C 0 0 0 0 0 0 + 3.2719 2.0352 1.5040 C 0 0 0 0 0 0 + 4.0518 3.1109 0.7842 C 0 0 0 0 0 0 + 4.1424 2.8210 -0.5710 C 0 0 0 0 0 0 + 4.6093 4.2671 1.3224 C 0 0 0 0 0 0 + 5.2862 5.1446 0.4723 C 0 0 0 0 0 0 + 5.3966 4.8675 -0.8966 C 0 0 0 0 0 0 + 4.8263 3.7093 -1.4300 C 0 0 0 0 0 0 + 4.0490 1.3488 2.4746 O 0 0 0 0 0 0 + 1.4026 -5.8935 -2.0284 H 0 0 0 0 0 0 + 0.5869 -2.2970 -2.6708 H 0 0 0 0 0 0 + 2.0258 -3.2306 -2.2563 H 0 0 0 0 0 0 + -0.9490 -1.3423 -0.8772 H 0 0 0 0 0 0 + -2.6068 -1.0851 -0.4025 H 0 0 0 0 0 0 + -5.1013 -6.1521 0.1583 H 0 0 0 0 0 0 + -5.5193 -4.4605 0.3525 H 0 0 0 0 0 0 + 1.0864 -2.3535 0.1850 H 0 0 0 0 0 0 + 1.8546 -0.4381 1.3264 H 0 0 0 0 0 0 + 3.6851 1.2818 -2.9708 H 0 0 0 0 0 0 + 2.4380 -0.8240 -2.9420 H 0 0 0 0 0 0 + 2.3560 2.4373 1.9496 H 0 0 0 0 0 0 + 4.5204 4.4910 2.3828 H 0 0 0 0 0 0 + 5.7301 6.0539 0.8757 H 0 0 0 0 0 0 + 5.9272 5.5604 -1.5480 H 0 0 0 0 0 0 + 4.9102 3.5001 -2.4936 H 0 0 0 0 0 0 + 4.6910 2.0000 2.8198 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 19 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 36 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 38 1 0 0 0 + 20 21 1 0 0 0 + 20 27 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 + 27 44 1 0 0 0 +M END +> <Name> +41-4g + +> <Family> +N.2 + +> <PC_uM> +>13 + +> <TG_uM> +63.000000 + +> <RL_uM> +>13 + +> <set> +1 + +$$$$ +41-4h + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 46 0 0 0 0 0 0 0 0999 V2000 + -3.3723 -3.5294 -0.4275 N 0 0 0 0 0 0 + -3.6279 -4.8471 -0.3731 C 0 0 0 0 0 0 + -2.7612 -5.8275 -0.6280 N 0 0 0 0 0 0 + -1.5560 -5.3625 -0.9737 C 0 0 0 0 0 0 + -1.1633 -4.0394 -1.0770 C 0 0 0 0 0 0 + -2.1406 -3.0914 -0.7700 C 0 0 0 0 0 0 + -0.5143 -6.1836 -1.2855 O 0 0 0 0 0 0 + 0.5416 -5.3888 -1.5989 C 0 0 0 0 0 0 + 0.2032 -4.0533 -1.4984 C 0 0 0 0 0 0 + 1.0783 -2.8808 -1.7985 C 0 0 0 0 0 0 + -1.9199 -1.7370 -0.7867 N 0 0 0 0 0 0 + -4.8938 -5.2125 -0.0252 N 0 0 0 0 0 0 + 1.2617 -1.9498 -0.6940 N 0 0 0 0 0 0 + 2.1438 -0.0070 0.3887 C 0 0 0 0 0 0 + 2.8620 1.1793 0.3190 C 0 0 0 0 0 0 + 3.4332 1.6589 -0.8409 C 0 0 0 0 0 0 + 3.2719 0.9085 -2.0213 C 0 0 0 0 0 0 + 2.5500 -0.2948 -1.9719 C 0 0 0 0 0 0 + 1.9900 -0.7783 -0.7713 C 0 0 0 0 0 0 + 3.1621 2.1303 1.4008 C 0 0 0 0 0 0 + 3.9578 3.1861 0.7546 C 0 0 0 0 0 0 + 4.0922 2.8603 -0.5822 C 0 0 0 0 0 0 + 4.5060 4.3240 1.3255 C 0 0 0 0 0 0 + 5.2328 5.1789 0.4957 C 0 0 0 0 0 0 + 5.3925 4.8846 -0.8683 C 0 0 0 0 0 0 + 4.8264 3.7293 -1.4190 C 0 0 0 0 0 0 + 2.8295 2.0592 2.5664 O 0 0 0 0 0 0 + 1.4510 -5.9065 -1.8791 H 0 0 0 0 0 0 + 0.6334 -2.3533 -2.6519 H 0 0 0 0 0 0 + 2.0617 -3.2454 -2.1225 H 0 0 0 0 0 0 + -0.9840 -1.3622 -0.9102 H 0 0 0 0 0 0 + -2.6599 -1.1083 -0.5008 H 0 0 0 0 0 0 + -5.1398 -6.1902 0.0211 H 0 0 0 0 0 0 + -5.5823 -4.5005 0.1692 H 0 0 0 0 0 0 + 1.0037 -2.2949 0.2290 H 0 0 0 0 0 0 + 1.7175 -0.3244 1.3359 H 0 0 0 0 0 0 + 3.6979 1.2501 -2.9612 H 0 0 0 0 0 0 + 2.4401 -0.8511 -2.9010 H 0 0 0 0 0 0 + 4.3765 4.5420 2.3811 H 0 0 0 0 0 0 + 5.6807 6.0824 0.9077 H 0 0 0 0 0 0 + 5.9631 5.5619 -1.5025 H 0 0 0 0 0 0 + 4.9551 3.5075 -2.4758 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 19 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 36 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 38 1 0 0 0 + 20 21 1 0 0 0 + 20 27 2 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 +M END +> <Name> +41-4h + +> <Family> +N.2 + +> <PC_uM> +>63 + +> <TG_uM> +>63 + +> <RL_uM> +>63 + +> <set> +2 + +$$$$ +41-4i + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 46 0 0 0 0 0 0 0 0999 V2000 + -3.6176 -3.5052 0.8896 N 0 0 0 0 0 0 + -3.2315 -4.4745 1.7342 C 0 0 0 0 0 0 + -1.9764 -4.7649 2.0698 N 0 0 0 0 0 0 + -1.0899 -3.9684 1.4637 C 0 0 0 0 0 0 + -1.3486 -2.9353 0.5777 C 0 0 0 0 0 0 + -2.6984 -2.7151 0.2905 C 0 0 0 0 0 0 + 0.2512 -4.0939 1.6570 O 0 0 0 0 0 0 + 0.8543 -3.1456 0.8972 C 0 0 0 0 0 0 + -0.0749 -2.3886 0.2092 C 0 0 0 0 0 0 + 0.1796 -1.2538 -0.7330 C 0 0 0 0 0 0 + -3.1664 -1.7516 -0.5655 N 0 0 0 0 0 0 + -4.2173 -5.2294 2.2957 N 0 0 0 0 0 0 + 1.5623 -0.7925 -0.8817 N 0 0 0 0 0 0 + 2.8675 2.2062 1.8024 C 0 0 0 0 0 0 + 1.9524 2.4915 0.7993 C 0 0 0 0 0 0 + 1.5173 1.5831 -0.1532 C 0 0 0 0 0 0 + 2.0226 0.2461 -0.0766 C 0 0 0 0 0 0 + 2.9650 -0.0484 0.9277 C 0 0 0 0 0 0 + 3.3855 0.9184 1.8539 C 0 0 0 0 0 0 + 1.3023 3.7854 0.5492 C 0 0 0 0 0 0 + 0.4845 3.5654 -0.6473 C 0 0 0 0 0 0 + 0.6525 2.2511 -1.0447 C 0 0 0 0 0 0 + -0.3082 4.4899 -1.3139 C 0 0 0 0 0 0 + -0.9706 4.0669 -2.4646 C 0 0 0 0 0 0 + -0.8192 2.7514 -2.9236 C 0 0 0 0 0 0 + -0.0102 1.8434 -2.2286 C 0 0 0 0 0 0 + 1.4212 4.8123 1.1872 O 0 0 0 0 0 0 + 1.9356 -3.1311 0.9459 H 0 0 0 0 0 0 + -0.4731 -0.4209 -0.4469 H 0 0 0 0 0 0 + -0.1540 -1.5758 -1.7276 H 0 0 0 0 0 0 + -2.5705 -1.1156 -1.0740 H 0 0 0 0 0 0 + -4.1670 -1.6759 -0.7075 H 0 0 0 0 0 0 + -3.9788 -5.9728 2.9353 H 0 0 0 0 0 0 + -5.1814 -5.0425 2.0626 H 0 0 0 0 0 0 + 2.2269 -1.5390 -1.0835 H 0 0 0 0 0 0 + 3.1756 2.9648 2.5155 H 0 0 0 0 0 0 + 3.3744 -1.0545 1.0119 H 0 0 0 0 0 0 + 4.1105 0.6521 2.6212 H 0 0 0 0 0 0 + -0.4024 5.5104 -0.9557 H 0 0 0 0 0 0 + -1.5994 4.7634 -3.0171 H 0 0 0 0 0 0 + -1.3289 2.4349 -3.8326 H 0 0 0 0 0 0 + 0.1164 0.8369 -2.6175 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 29 1 0 0 0 + 10 30 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 17 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 36 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 19 38 1 0 0 0 + 20 21 1 0 0 0 + 20 27 2 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 +M END +> <Name> +41-4i + +> <Family> +N.2 + +> <PC_uM> +19.300000 + +> <TG_uM> +>38 + +> <RL_uM> +>38 + +> <set> +0 + +$$$$ +41-5a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 52 0 0 0 0 0 0 0 0999 V2000 + -4.3186 -3.5307 -0.1935 N 0 0 0 0 0 0 + -4.5869 -4.7772 -0.6113 C 0 0 0 0 0 0 + -3.7861 -5.5442 -1.3478 N 0 0 0 0 0 0 + -2.6358 -4.9348 -1.6526 C 0 0 0 0 0 0 + -2.2309 -3.6605 -1.2872 C 0 0 0 0 0 0 + -3.1433 -2.9425 -0.5114 C 0 0 0 0 0 0 + -1.6751 -5.5335 -2.4087 O 0 0 0 0 0 0 + -0.6572 -4.6470 -2.5353 C 0 0 0 0 0 0 + -0.9343 -3.4707 -1.8631 C 0 0 0 0 0 0 + -0.0454 -2.2681 -1.7940 C 0 0 0 0 0 0 + -2.9341 -1.6702 -0.0485 N 0 0 0 0 0 0 + -5.7904 -5.3019 -0.2470 N 0 0 0 0 0 0 + 0.7906 -2.1114 -0.5842 N 0 0 0 0 0 0 + 2.7757 -0.7234 -0.9634 C 0 0 0 0 0 0 + 3.3412 0.5527 -0.9213 C 0 0 0 0 0 0 + 2.6789 1.6893 -0.4740 C 0 0 0 0 0 0 + 1.3551 1.5562 -0.0248 C 0 0 0 0 0 0 + 0.7722 0.2774 -0.0384 C 0 0 0 0 0 0 + 1.4478 -0.8664 -0.5209 C 0 0 0 0 0 0 + 4.6066 0.8631 -1.3193 O 0 0 0 0 0 0 + 4.7673 2.2021 -1.1302 C 0 0 0 0 0 0 + 3.6058 2.7636 -0.6098 C 0 0 0 0 0 0 + 5.9246 2.9236 -1.4141 C 0 0 0 0 0 0 + 5.8854 4.2966 -1.1493 C 0 0 0 0 0 0 + 4.7386 4.8999 -0.6269 C 0 0 0 0 0 0 + 3.5883 4.1470 -0.3504 C 0 0 0 0 0 0 + -0.5246 0.1665 0.4143 O 0 0 0 0 0 0 + -0.5175 0.0010 1.8388 C 0 0 0 0 0 0 + 1.5511 -3.2773 -0.1323 C 0 0 0 0 0 0 + 0.1882 -4.9845 -3.1228 H 0 0 0 0 0 0 + -0.6778 -1.3806 -1.9288 H 0 0 0 0 0 0 + 0.6191 -2.2866 -2.6703 H 0 0 0 0 0 0 + -2.0500 -1.1877 -0.1600 H 0 0 0 0 0 0 + -3.6472 -1.2345 0.5232 H 0 0 0 0 0 0 + -6.0397 -6.2364 -0.5358 H 0 0 0 0 0 0 + -6.4245 -4.7509 0.3125 H 0 0 0 0 0 0 + 3.3491 -1.5569 -1.3529 H 0 0 0 0 0 0 + 0.7971 2.4174 0.3316 H 0 0 0 0 0 0 + 6.8089 2.4445 -1.8200 H 0 0 0 0 0 0 + 6.7655 4.9057 -1.3546 H 0 0 0 0 0 0 + 4.7361 5.9719 -0.4309 H 0 0 0 0 0 0 + 2.7022 4.6288 0.0560 H 0 0 0 0 0 0 + -1.5565 -0.0841 2.1705 H 0 0 0 0 0 0 + -0.0744 0.8693 2.3386 H 0 0 0 0 0 0 + 0.0079 -0.9164 2.1262 H 0 0 0 0 0 0 + 2.1160 -3.0503 0.7794 H 0 0 0 0 0 0 + 2.2460 -3.6260 -0.9038 H 0 0 0 0 0 0 + 0.8751 -4.1013 0.1179 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 19 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 27 1 0 0 0 + 20 21 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 24 40 1 0 0 0 + 25 26 2 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 + 27 28 1 0 0 0 + 28 43 1 0 0 0 + 28 44 1 0 0 0 + 28 45 1 0 0 0 + 29 46 1 0 0 0 + 29 47 1 0 0 0 + 29 48 1 0 0 0 +M END +> <Name> +41-5a + +> <Family> +N.2 + +> <PC_uM> +>54 + +> <TG_uM> +392.000000 + +> <RL_uM> +241.000000 + +> <set> +1 + +$$$$ +41-5b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 55 0 0 0 0 0 0 0 0999 V2000 + -4.2130 -2.8528 0.1873 N 0 0 0 0 0 0 + -4.7574 -4.0790 0.2474 C 0 0 0 0 0 0 + -4.0955 -5.2243 0.4073 N 0 0 0 0 0 0 + -2.7747 -5.0395 0.5008 C 0 0 0 0 0 0 + -2.0866 -3.8391 0.4530 C 0 0 0 0 0 0 + -2.8750 -2.6980 0.2954 C 0 0 0 0 0 0 + -1.9008 -6.0721 0.6608 O 0 0 0 0 0 0 + -0.6537 -5.5379 0.7059 C 0 0 0 0 0 0 + -0.6984 -4.1621 0.5826 C 0 0 0 0 0 0 + 0.4750 -3.2287 0.5598 C 0 0 0 0 0 0 + -2.3716 -1.4230 0.2522 N 0 0 0 0 0 0 + -6.1134 -4.1546 0.1374 N 0 0 0 0 0 0 + 0.5116 -2.1453 1.5600 N 0 0 0 0 0 0 + 1.5610 1.4292 1.8630 C 0 0 0 0 0 0 + 2.5060 1.5067 0.8337 C 0 0 0 0 0 0 + 2.8094 0.4018 0.0423 C 0 0 0 0 0 0 + 2.1354 -0.8200 0.2895 C 0 0 0 0 0 0 + 1.1786 -0.9470 1.3135 C 0 0 0 0 0 0 + 0.9179 0.1999 2.0788 C 0 0 0 0 0 0 + 3.2879 2.5562 0.3878 N 0 0 0 0 0 0 + 4.1008 2.1487 -0.6548 C 0 0 0 0 0 0 + 3.8136 0.8029 -0.8938 C 0 0 0 0 0 0 + 5.0636 2.8460 -1.4046 C 0 0 0 0 0 0 + 5.7380 2.1580 -2.4174 C 0 0 0 0 0 0 + 5.4645 0.8195 -2.6769 C 0 0 0 0 0 0 + 4.5077 0.1318 -1.9240 C 0 0 0 0 0 0 + 3.2511 3.9074 0.9326 C 0 0 0 0 0 0 + 4.2305 4.0942 2.0782 C 0 0 0 0 0 0 + 0.0892 -2.4503 2.9293 C 0 0 0 0 0 0 + 0.1558 -6.2482 0.8218 H 0 0 0 0 0 0 + 0.4782 -2.7989 -0.4513 H 0 0 0 0 0 0 + 1.4009 -3.8111 0.6553 H 0 0 0 0 0 0 + -1.3968 -1.2417 0.4696 H 0 0 0 0 0 0 + -3.0072 -0.6388 0.1814 H 0 0 0 0 0 0 + -6.5718 -5.0525 0.1862 H 0 0 0 0 0 0 + -6.6513 -3.3081 0.0240 H 0 0 0 0 0 0 + 1.3184 2.2871 2.4852 H 0 0 0 0 0 0 + 2.4087 -1.6706 -0.3287 H 0 0 0 0 0 0 + 0.1717 0.1724 2.8728 H 0 0 0 0 0 0 + 5.2897 3.8919 -1.2111 H 0 0 0 0 0 0 + 6.4884 2.6799 -3.0107 H 0 0 0 0 0 0 + 6.0000 0.3008 -3.4706 H 0 0 0 0 0 0 + 4.3046 -0.9162 -2.1338 H 0 0 0 0 0 0 + 2.2271 4.1133 1.2610 H 0 0 0 0 0 0 + 3.4677 4.6086 0.1198 H 0 0 0 0 0 0 + 4.1689 5.1156 2.4663 H 0 0 0 0 0 0 + 5.2603 3.9144 1.7519 H 0 0 0 0 0 0 + 4.0158 3.4035 2.9002 H 0 0 0 0 0 0 + -0.8549 -1.9456 3.1595 H 0 0 0 0 0 0 + 0.8483 -2.1421 3.6579 H 0 0 0 0 0 0 + -0.0609 -3.5238 3.0824 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 30 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 31 1 0 0 0 + 10 32 1 0 0 0 + 11 33 1 0 0 0 + 11 34 1 0 0 0 + 12 35 1 0 0 0 + 12 36 1 0 0 0 + 13 18 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 37 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 20 27 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 26 1 0 0 0 + 23 24 2 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 24 41 1 0 0 0 + 25 26 2 0 0 0 + 25 42 1 0 0 0 + 26 43 1 0 0 0 + 27 28 1 0 0 0 + 27 44 1 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 + 28 48 1 0 0 0 + 29 49 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 +M END +> <Name> +41-5b + +> <Family> +N.2 + +> <PC_uM> +18.700000 + +> <TG_uM> +22.600000 + +> <RL_uM> +24.700000 + +> <set> +0 + +$$$$ +41-7a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -3.8705 -2.5157 1.5825 N 0 0 0 0 0 0 + -3.8531 -3.8314 1.3179 C 0 0 0 0 0 0 + -2.8483 -4.5044 0.7619 N 0 0 0 0 0 0 + -1.8117 -3.7156 0.4604 C 0 0 0 0 0 0 + -1.7015 -2.3492 0.6662 C 0 0 0 0 0 0 + -2.8041 -1.7432 1.2749 C 0 0 0 0 0 0 + -0.6793 -4.1949 -0.1245 O 0 0 0 0 0 0 + 0.1535 -3.1405 -0.3067 C 0 0 0 0 0 0 + -0.4193 -1.9694 0.1534 C 0 0 0 0 0 0 + 0.1943 -0.6157 0.0885 C 0 0 0 0 0 0 + -2.8846 -0.4104 1.5891 N 0 0 0 0 0 0 + -4.9698 -4.5395 1.6476 N 0 0 0 0 0 0 + 1.0667 -0.2426 1.6477 S 0 0 0 0 0 0 + 1.8228 1.3163 1.1735 C 0 0 0 0 0 0 + 2.9890 1.4083 0.3780 C 0 0 0 0 0 0 + 3.4767 2.6922 0.0604 C 0 0 0 0 0 0 + 2.8414 3.8468 0.5207 C 0 0 0 0 0 0 + 1.7035 3.7427 1.3115 C 0 0 0 0 0 0 + 1.1978 2.4848 1.6386 C 0 0 0 0 0 0 + 3.7169 0.2336 -0.1350 C 0 0 0 0 0 0 + 3.6989 -0.0772 -1.5053 C 0 0 0 0 0 0 + 4.3811 -1.1929 -1.9976 C 0 0 0 0 0 0 + 5.1001 -2.0095 -1.1282 C 0 0 0 0 0 0 + 5.1405 -1.7101 0.2315 C 0 0 0 0 0 0 + 4.4562 -0.5956 0.7239 C 0 0 0 0 0 0 + 1.1046 -3.3673 -0.7738 H 0 0 0 0 0 0 + -0.5681 0.1474 -0.0967 H 0 0 0 0 0 0 + 0.8972 -0.5752 -0.7489 H 0 0 0 0 0 0 + -2.1087 0.2269 1.4786 H 0 0 0 0 0 0 + -3.7190 -0.0676 2.0505 H 0 0 0 0 0 0 + -5.0140 -5.5286 1.4518 H 0 0 0 0 0 0 + -5.7610 -4.0608 2.0526 H 0 0 0 0 0 0 + 4.3729 2.7984 -0.5517 H 0 0 0 0 0 0 + 3.2401 4.8259 0.2626 H 0 0 0 0 0 0 + 1.2069 4.6409 1.6755 H 0 0 0 0 0 0 + 0.3040 2.4268 2.2587 H 0 0 0 0 0 0 + 3.1392 0.5475 -2.2012 H 0 0 0 0 0 0 + 4.3502 -1.4231 -3.0611 H 0 0 0 0 0 0 + 5.6315 -2.8791 -1.5107 H 0 0 0 0 0 0 + 5.7051 -2.3450 0.9122 H 0 0 0 0 0 0 + 4.5023 -0.3771 1.7903 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 33 1 0 0 0 + 17 18 1 0 0 0 + 17 34 1 0 0 0 + 18 19 2 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 23 39 1 0 0 0 + 24 25 2 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 +M END +> <Name> +41-7a + +> <Family> +N.2 + +> <PC_uM> +46.000000 + +> <TG_uM> +105.000000 + +> <RL_uM> +49.000000 + +> <set> +1 + +$$$$ +41-7b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -4.7132 -3.0438 1.2281 N 0 0 0 0 0 0 + -4.6952 -4.3809 1.1157 C 0 0 0 0 0 0 + -3.6080 -5.1426 1.0190 N 0 0 0 0 0 0 + -2.4797 -4.4263 1.0527 C 0 0 0 0 0 0 + -2.3525 -3.0519 1.1737 C 0 0 0 0 0 0 + -3.5561 -2.3447 1.2552 C 0 0 0 0 0 0 + -1.2513 -5.0023 0.9588 O 0 0 0 0 0 0 + -0.3351 -4.0043 1.0215 C 0 0 0 0 0 0 + -0.9427 -2.7701 1.1733 C 0 0 0 0 0 0 + -0.3111 -1.4180 1.2856 C 0 0 0 0 0 0 + -3.6551 -0.9804 1.3527 N 0 0 0 0 0 0 + -5.9026 -5.0121 1.0955 N 0 0 0 0 0 0 + 1.4713 -1.4620 1.6929 S 0 0 0 0 0 0 + 1.8590 0.2744 1.5489 C 0 0 0 0 0 0 + 2.8443 0.6806 0.6385 C 0 0 0 0 0 0 + 3.1953 2.0360 0.4914 C 0 0 0 0 0 0 + 2.5304 2.9755 1.2970 C 0 0 0 0 0 0 + 1.5578 2.5779 2.2169 C 0 0 0 0 0 0 + 1.2261 1.2304 2.3453 C 0 0 0 0 0 0 + 4.2269 2.4563 -0.4767 C 0 0 0 0 0 0 + 5.4704 1.8037 -0.5453 C 0 0 0 0 0 0 + 6.4478 2.2015 -1.4628 C 0 0 0 0 0 0 + 6.1998 3.2611 -2.3309 C 0 0 0 0 0 0 + 4.9761 3.9227 -2.2818 C 0 0 0 0 0 0 + 4.0002 3.5239 -1.3633 C 0 0 0 0 0 0 + 0.6977 -4.3237 0.9494 H 0 0 0 0 0 0 + -0.8175 -0.8543 2.0750 H 0 0 0 0 0 0 + -0.4451 -0.8842 0.3383 H 0 0 0 0 0 0 + -2.8585 -0.3607 1.3401 H 0 0 0 0 0 0 + -4.5776 -0.5627 1.3933 H 0 0 0 0 0 0 + -5.9431 -6.0170 1.0096 H 0 0 0 0 0 0 + -6.7500 -4.4679 1.1631 H 0 0 0 0 0 0 + 3.3382 -0.0685 0.0198 H 0 0 0 0 0 0 + 2.7769 4.0348 1.2253 H 0 0 0 0 0 0 + 1.0628 3.3217 2.8389 H 0 0 0 0 0 0 + 0.4767 0.9419 3.0797 H 0 0 0 0 0 0 + 5.6967 0.9782 0.1292 H 0 0 0 0 0 0 + 7.4043 1.6826 -1.4960 H 0 0 0 0 0 0 + 6.9601 3.5713 -3.0454 H 0 0 0 0 0 0 + 4.7767 4.7506 -2.9601 H 0 0 0 0 0 0 + 3.0478 4.0537 -1.3542 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 18 1 0 0 0 + 17 34 1 0 0 0 + 18 19 2 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 23 39 1 0 0 0 + 24 25 2 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 +M END +> <Name> +41-7b + +> <Family> +N.2 + +> <PC_uM> +22.000000 + +> <TG_uM> +23.000000 + +> <RL_uM> +31.000000 + +> <set> +1 + +$$$$ +41-7c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 44 0 0 0 0 0 0 0 0999 V2000 + -3.4070 -4.3614 0.5339 N 0 0 0 0 0 0 + -3.5101 -5.6951 0.4227 C 0 0 0 0 0 0 + -2.5265 -6.5310 0.0971 N 0 0 0 0 0 0 + -1.3721 -5.8954 -0.1302 C 0 0 0 0 0 0 + -1.1280 -4.5332 -0.0572 C 0 0 0 0 0 0 + -2.2247 -3.7461 0.3055 C 0 0 0 0 0 0 + -0.2359 -6.5565 -0.4859 O 0 0 0 0 0 0 + 0.7359 -5.6238 -0.6468 C 0 0 0 0 0 0 + 0.2517 -4.3524 -0.4013 C 0 0 0 0 0 0 + 1.0242 -3.0832 -0.5078 C 0 0 0 0 0 0 + -2.1887 -2.3829 0.4489 N 0 0 0 0 0 0 + -4.7361 -6.2393 0.6631 N 0 0 0 0 0 0 + 1.5497 -2.5165 1.1501 S 0 0 0 0 0 0 + 2.1172 -0.8702 0.7610 C 0 0 0 0 0 0 + 3.0355 -0.6201 -0.2596 C 0 0 0 0 0 0 + 3.4629 0.6875 -0.5259 C 0 0 0 0 0 0 + 2.9940 1.7784 0.2248 C 0 0 0 0 0 0 + 2.0827 1.5077 1.2584 C 0 0 0 0 0 0 + 1.6531 0.2015 1.5264 C 0 0 0 0 0 0 + 3.4448 3.1555 -0.0591 C 0 0 0 0 0 0 + 4.8042 3.4492 -0.2673 C 0 0 0 0 0 0 + 5.2319 4.7530 -0.5371 C 0 0 0 0 0 0 + 4.3067 5.7909 -0.6036 C 0 0 0 0 0 0 + 2.9555 5.5262 -0.4007 C 0 0 0 0 0 0 + 2.5302 4.2215 -0.1316 C 0 0 0 0 0 0 + 1.7070 -6.0054 -0.9381 H 0 0 0 0 0 0 + 0.4154 -2.3120 -0.9905 H 0 0 0 0 0 0 + 1.9131 -3.2397 -1.1284 H 0 0 0 0 0 0 + -1.3345 -1.8483 0.3769 H 0 0 0 0 0 0 + -3.0311 -1.9001 0.7373 H 0 0 0 0 0 0 + -4.8680 -7.2366 0.5830 H 0 0 0 0 0 0 + -5.5082 -5.6375 0.9092 H 0 0 0 0 0 0 + 3.4421 -1.4302 -0.8613 H 0 0 0 0 0 0 + 4.1696 0.8442 -1.3408 H 0 0 0 0 0 0 + 1.7009 2.3158 1.8820 H 0 0 0 0 0 0 + 0.9477 0.0386 2.3397 H 0 0 0 0 0 0 + 5.5533 2.6597 -0.2097 H 0 0 0 0 0 0 + 6.2899 4.9561 -0.6921 H 0 0 0 0 0 0 + 4.6389 6.8066 -0.8120 H 0 0 0 0 0 0 + 2.2283 6.3344 -0.4528 H 0 0 0 0 0 0 + 1.4646 4.0428 0.0123 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 26 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 31 1 0 0 0 + 12 32 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 33 1 0 0 0 + 16 17 2 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 23 39 1 0 0 0 + 24 25 2 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 +M END +> <Name> +41-7c + +> <Family> +N.2 + +> <PC_uM> +41.000000 + +> <TG_uM> +79.000000 + +> <RL_uM> +351.000000 + +> <set> +1 + +$$$$ +41-7e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 45 0 0 0 0 0 0 0 0999 V2000 + -4.5452 -2.2034 1.3384 N 0 0 0 0 0 0 + -4.6239 -3.5363 1.4757 C 0 0 0 0 0 0 + -3.5946 -4.3771 1.5544 N 0 0 0 0 0 0 + -2.4168 -3.7492 1.4753 C 0 0 0 0 0 0 + -2.1920 -2.3895 1.3306 C 0 0 0 0 0 0 + -3.3399 -1.5945 1.2682 C 0 0 0 0 0 0 + -1.2315 -4.4171 1.5289 O 0 0 0 0 0 0 + -0.2456 -3.4928 1.4140 C 0 0 0 0 0 0 + -0.7693 -2.2199 1.2863 C 0 0 0 0 0 0 + 0.0118 -0.9631 1.1190 C 0 0 0 0 0 0 + -3.3330 -0.2287 1.1426 N 0 0 0 0 0 0 + -5.8740 -4.0745 1.5406 N 0 0 0 0 0 0 + 0.1184 -0.0685 2.7114 S 0 0 0 0 0 0 + 0.8896 1.4413 2.1557 C 0 0 0 0 0 0 + 2.1391 1.4334 1.5278 C 0 0 0 0 0 0 + 2.7116 2.6339 1.0944 C 0 0 0 0 0 0 + 2.0674 3.8475 1.3328 C 0 0 0 0 0 0 + 0.8301 3.8605 1.9746 C 0 0 0 0 0 0 + 0.2430 2.6609 2.3841 C 0 0 0 0 0 0 + 4.2001 1.7880 -0.5174 C 0 0 0 0 0 0 + 3.3180 1.5814 -1.5817 C 0 0 0 0 0 0 + 3.6485 0.6729 -2.5885 C 0 0 0 0 0 0 + 4.8628 -0.0129 -2.5401 C 0 0 0 0 0 0 + 5.7526 0.2135 -1.4894 C 0 0 0 0 0 0 + 5.4250 1.1205 -0.4807 C 0 0 0 0 0 0 + 3.9479 2.6918 0.4899 O 0 0 0 0 0 0 + 0.7656 -3.8811 1.4356 H 0 0 0 0 0 0 + -0.4584 -0.3233 0.3649 H 0 0 0 0 0 0 + 1.0231 -1.1961 0.7688 H 0 0 0 0 0 0 + -2.4833 0.3173 1.1652 H 0 0 0 0 0 0 + -4.2175 0.2650 1.1301 H 0 0 0 0 0 0 + -5.9869 -5.0723 1.6424 H 0 0 0 0 0 0 + -6.6802 -3.4698 1.4836 H 0 0 0 0 0 0 + 2.6747 0.4983 1.3848 H 0 0 0 0 0 0 + 2.5247 4.7831 1.0178 H 0 0 0 0 0 0 + 0.3217 4.8054 2.1584 H 0 0 0 0 0 0 + -0.7242 2.6913 2.8837 H 0 0 0 0 0 0 + 2.3773 2.1239 -1.6398 H 0 0 0 0 0 0 + 2.9610 0.5038 -3.4154 H 0 0 0 0 0 0 + 5.1195 -0.7202 -3.3272 H 0 0 0 0 0 0 + 6.7036 -0.3153 -1.4577 H 0 0 0 0 0 0 + 6.1226 1.2989 0.3348 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 18 19 2 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 20 26 1 0 0 0 + 21 22 1 0 0 0 + 21 38 1 0 0 0 + 22 23 2 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 +M END +> <Name> +41-7e + +> <Family> +N.2 + +> <PC_uM> +33.000000 + +> <TG_uM> +19.000000 + +> <RL_uM> +39.000000 + +> <set> +1 + +$$$$ +41-7d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 45 0 0 0 0 0 0 0 0999 V2000 + -4.2069 -2.0156 0.5767 N 0 0 0 0 0 0 + -4.4321 -3.3063 0.2852 C 0 0 0 0 0 0 + -3.5581 -4.1496 -0.2601 N 0 0 0 0 0 0 + -2.3795 -3.5700 -0.5108 C 0 0 0 0 0 0 + -2.0150 -2.2555 -0.2660 C 0 0 0 0 0 0 + -3.0024 -1.4578 0.3189 C 0 0 0 0 0 0 + -1.3404 -4.2478 -1.0720 O 0 0 0 0 0 0 + -0.3113 -3.3730 -1.1938 C 0 0 0 0 0 0 + -0.6619 -2.1231 -0.7186 C 0 0 0 0 0 0 + 0.2070 -0.9137 -0.7123 C 0 0 0 0 0 0 + -2.8367 -0.1390 0.6577 N 0 0 0 0 0 0 + -5.6702 -3.7948 0.5768 N 0 0 0 0 0 0 + 0.9424 -0.6761 0.9434 S 0 0 0 0 0 0 + 1.8370 0.8454 0.6503 C 0 0 0 0 0 0 + 2.9367 0.9511 -0.2180 C 0 0 0 0 0 0 + 3.5586 2.1853 -0.4374 C 0 0 0 0 0 0 + 3.1218 3.3163 0.2495 C 0 0 0 0 0 0 + 2.0574 3.2173 1.1432 C 0 0 0 0 0 0 + 1.4183 1.9898 1.3421 C 0 0 0 0 0 0 + 4.2226 -1.0270 -0.3049 C 0 0 0 0 0 0 + 4.9479 -0.7739 0.8628 C 0 0 0 0 0 0 + 5.7585 -1.7718 1.4110 C 0 0 0 0 0 0 + 5.8520 -3.0183 0.7929 C 0 0 0 0 0 0 + 5.1389 -3.2698 -0.3777 C 0 0 0 0 0 0 + 4.3294 -2.2746 -0.9273 C 0 0 0 0 0 0 + 3.4025 -0.1205 -0.9441 O 0 0 0 0 0 0 + 0.5948 -3.7731 -1.6330 H 0 0 0 0 0 0 + -0.3725 -0.0270 -0.9891 H 0 0 0 0 0 0 + 1.0018 -1.0290 -1.4559 H 0 0 0 0 0 0 + -1.9491 0.3372 0.5821 H 0 0 0 0 0 0 + -3.6042 0.3508 1.1020 H 0 0 0 0 0 0 + -5.8902 -4.7593 0.3763 H 0 0 0 0 0 0 + -6.3605 -3.1862 0.9914 H 0 0 0 0 0 0 + 4.3898 2.2629 -1.1349 H 0 0 0 0 0 0 + 3.6119 4.2750 0.0888 H 0 0 0 0 0 0 + 1.7168 4.0994 1.6831 H 0 0 0 0 0 0 + 0.5814 1.9429 2.0376 H 0 0 0 0 0 0 + 4.9051 0.1901 1.3631 H 0 0 0 0 0 0 + 6.3208 -1.5740 2.3221 H 0 0 0 0 0 0 + 6.4846 -3.7932 1.2228 H 0 0 0 0 0 0 + 5.2139 -4.2407 -0.8640 H 0 0 0 0 0 0 + 3.7769 -2.4771 -1.8428 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 34 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 18 19 2 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 20 26 1 0 0 0 + 21 22 1 0 0 0 + 21 38 1 0 0 0 + 22 23 2 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 +M END +> <Name> +41-7d + +> <Family> +N.2 + +> <PC_uM> +14.000000 + +> <TG_uM> +38.000000 + +> <RL_uM> +18.000000 + +> <set> +2 + +$$$$ +41-7f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 45 0 0 0 0 0 0 0 0999 V2000 + -4.3957 -3.7479 1.4634 N 0 0 0 0 0 0 + -4.5212 -5.0847 1.4671 C 0 0 0 0 0 0 + -3.5623 -5.9617 1.1786 N 0 0 0 0 0 0 + -2.4057 -5.3674 0.8685 C 0 0 0 0 0 0 + -2.1384 -4.0086 0.8235 C 0 0 0 0 0 0 + -3.2121 -3.1736 1.1477 C 0 0 0 0 0 0 + -1.2922 -6.0768 0.5375 O 0 0 0 0 0 0 + -0.3098 -5.1794 0.2738 C 0 0 0 0 0 0 + -0.7653 -3.8834 0.4295 C 0 0 0 0 0 0 + 0.0248 -2.6422 0.2011 C 0 0 0 0 0 0 + -3.1548 -1.8033 1.1691 N 0 0 0 0 0 0 + -5.7431 -5.5881 1.7990 N 0 0 0 0 0 0 + 0.7116 -2.0254 1.7805 S 0 0 0 0 0 0 + 1.2611 -0.3986 1.2892 C 0 0 0 0 0 0 + 1.9620 -0.1690 0.0999 C 0 0 0 0 0 0 + 2.3658 1.1243 -0.2476 C 0 0 0 0 0 0 + 2.1006 2.1926 0.6118 C 0 0 0 0 0 0 + 1.4012 1.9727 1.7981 C 0 0 0 0 0 0 + 0.9926 0.6808 2.1401 C 0 0 0 0 0 0 + 3.6718 3.7395 -0.2258 C 0 0 0 0 0 0 + 4.8502 3.1882 0.2842 C 0 0 0 0 0 0 + 6.0765 3.5048 -0.3028 C 0 0 0 0 0 0 + 6.1256 4.3877 -1.3827 C 0 0 0 0 0 0 + 4.9499 4.9559 -1.8752 C 0 0 0 0 0 0 + 3.7227 4.6389 -1.2917 C 0 0 0 0 0 0 + 2.4341 3.4964 0.3241 O 0 0 0 0 0 0 + 0.6448 -5.6038 -0.0130 H 0 0 0 0 0 0 + -0.6054 -1.8727 -0.2563 H 0 0 0 0 0 0 + 0.8474 -2.8488 -0.4913 H 0 0 0 0 0 0 + -2.3077 -1.2846 0.9872 H 0 0 0 0 0 0 + -3.9839 -1.2819 1.4294 H 0 0 0 0 0 0 + -5.8807 -6.5871 1.8380 H 0 0 0 0 0 0 + -6.4919 -4.9555 2.0404 H 0 0 0 0 0 0 + 2.2106 -0.9848 -0.5755 H 0 0 0 0 0 0 + 2.8832 1.2803 -1.1917 H 0 0 0 0 0 0 + 1.1754 2.8049 2.4624 H 0 0 0 0 0 0 + 0.4534 0.5321 3.0744 H 0 0 0 0 0 0 + 4.8269 2.5142 1.1378 H 0 0 0 0 0 0 + 6.9950 3.0657 0.0834 H 0 0 0 0 0 0 + 7.0827 4.6376 -1.8368 H 0 0 0 0 0 0 + 4.9901 5.6490 -2.7136 H 0 0 0 0 0 0 + 2.8088 5.0912 -1.6729 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 27 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 10 28 1 0 0 0 + 10 29 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 35 1 0 0 0 + 17 18 1 0 0 0 + 17 26 1 0 0 0 + 18 19 2 0 0 0 + 18 36 1 0 0 0 + 19 37 1 0 0 0 + 20 21 2 0 0 0 + 20 25 1 0 0 0 + 20 26 1 0 0 0 + 21 22 1 0 0 0 + 21 38 1 0 0 0 + 22 23 2 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 23 40 1 0 0 0 + 24 25 2 0 0 0 + 24 41 1 0 0 0 + 25 42 1 0 0 0 +M END +> <Name> +41-7f + +> <Family> +N.2 + +> <PC_uM> +25.000000 + +> <TG_uM> +259.000000 + +> <RL_uM> +65.000000 + +> <set> +0 + +$$$$ +42-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -3.5703 0.5560 -0.7903 N 0 0 0 0 0 0 + -4.0386 -0.5198 -0.0645 C 0 0 0 0 0 0 + -3.2698 -1.4867 0.3615 N 0 0 0 0 0 0 + -1.9667 -1.3383 0.0267 C 0 0 0 0 0 0 + -1.3854 -0.3151 -0.6892 C 0 0 0 0 0 0 + -2.2487 0.7463 -1.1540 C 0 0 0 0 0 0 + -0.9910 -2.2317 0.3697 N 0 0 0 0 0 0 + 0.2236 -1.7989 -0.1263 C 0 0 0 0 0 0 + -0.0018 -0.5954 -0.7773 C 0 0 0 0 0 0 + 1.1868 0.3951 -1.5964 S 0 0 0 0 0 0 + -1.8703 1.7210 -1.8017 O 0 0 0 0 0 0 + -5.3622 -0.5311 0.1941 N 0 0 0 0 0 0 + 2.3318 0.7857 -0.2854 C 0 0 0 0 0 0 + 1.4617 -2.5946 0.0919 C 0 0 0 0 0 0 + 3.6852 0.4608 -0.4345 C 0 0 0 0 0 0 + 4.6014 0.7660 0.5767 C 0 0 0 0 0 0 + 4.1665 1.4047 1.7360 C 0 0 0 0 0 0 + 2.8239 1.7431 1.8911 C 0 0 0 0 0 0 + 1.9084 1.4367 0.8797 C 0 0 0 0 0 0 + 5.2939 1.7813 2.9805 Cl 0 0 0 0 0 0 + -4.2239 1.2659 -1.0858 H 0 0 0 0 0 0 + -1.1467 -3.0818 0.8990 H 0 0 0 0 0 0 + -5.7742 -1.2922 0.7231 H 0 0 0 0 0 0 + -5.9973 0.1953 -0.1152 H 0 0 0 0 0 0 + 2.0337 -2.1841 0.9299 H 0 0 0 0 0 0 + 2.0952 -2.5858 -0.8005 H 0 0 0 0 0 0 + 1.2275 -3.6396 0.3199 H 0 0 0 0 0 0 + 4.0402 -0.0373 -1.3351 H 0 0 0 0 0 0 + 5.6487 0.5024 0.4487 H 0 0 0 0 0 0 + 2.4793 2.2459 2.7916 H 0 0 0 0 0 0 + 0.8642 1.7128 1.0139 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 21 1 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 11 2 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 12 23 1 0 0 0 + 12 24 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 14 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 31 1 0 0 0 +M END +> <Name> +42-8 + +> <Family> +N.3 + +> <PC_uM> +40.000000 + +> <TG_uM> +3.100000 + +> <RL_uM> +24.600000 + +> <set> +1 + +$$$$ +42-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -3.5647 0.5571 -0.8172 N 0 0 0 0 0 0 + -4.0349 -0.4873 -0.0481 C 0 0 0 0 0 0 + -3.2682 -1.4383 0.4155 N 0 0 0 0 0 0 + -1.9652 -1.3080 0.0726 C 0 0 0 0 0 0 + -1.3820 -0.3163 -0.6848 C 0 0 0 0 0 0 + -2.2429 0.7288 -1.1896 C 0 0 0 0 0 0 + -0.9918 -2.1904 0.4490 N 0 0 0 0 0 0 + 0.2230 -1.7829 -0.0678 C 0 0 0 0 0 0 + 0.0004 -0.6052 -0.7654 C 0 0 0 0 0 0 + 1.1895 0.3487 -1.6266 S 0 0 0 0 0 0 + -1.8621 1.6764 -1.8747 O 0 0 0 0 0 0 + -5.3583 -0.4846 0.2124 N 0 0 0 0 0 0 + 2.3606 0.7581 -0.3440 C 0 0 0 0 0 0 + 1.4575 -2.5765 0.1769 C 0 0 0 0 0 0 + 3.7091 0.4307 -0.5176 C 0 0 0 0 0 0 + 4.6462 0.7460 0.4704 C 0 0 0 0 0 0 + 4.2427 1.3985 1.6373 C 0 0 0 0 0 0 + 2.8967 1.7389 1.8114 C 0 0 0 0 0 0 + 1.9606 1.4229 0.8208 C 0 0 0 0 0 0 + 5.4499 1.7593 2.8209 Cl 0 0 0 0 0 0 + 2.3267 2.5529 3.2274 Cl 0 0 0 0 0 0 + -4.2165 1.2565 -1.1401 H 0 0 0 0 0 0 + -1.1494 -3.0181 1.0121 H 0 0 0 0 0 0 + -5.7713 -1.2230 0.7721 H 0 0 0 0 0 0 + -5.9918 0.2307 -0.1247 H 0 0 0 0 0 0 + 2.0327 -2.1393 0.9989 H 0 0 0 0 0 0 + 2.0895 -2.6026 -0.7163 H 0 0 0 0 0 0 + 1.2185 -3.6115 0.4425 H 0 0 0 0 0 0 + 4.0452 -0.0780 -1.4199 H 0 0 0 0 0 0 + 5.6896 0.4778 0.3189 H 0 0 0 0 0 0 + 0.9174 1.6971 0.9616 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 22 1 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 11 2 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 21 1 0 0 0 + 19 31 1 0 0 0 +M END +> <Name> +42-9 + +> <Family> +N.3 + +> <PC_uM> +>20 + +> <TG_uM> +11.700000 + +> <RL_uM> +>20 + +> <set> +0 + +$$$$ +42-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.0166 0.1716 -0.0226 N 0 0 0 0 0 0 + -4.2126 -1.1822 -0.2014 C 0 0 0 0 0 0 + -3.2628 -2.0024 -0.5655 N 0 0 0 0 0 0 + -2.0636 -1.4033 -0.7531 C 0 0 0 0 0 0 + -1.7484 -0.0704 -0.6063 C 0 0 0 0 0 0 + -2.8093 0.8238 -0.2024 C 0 0 0 0 0 0 + -0.9355 -2.0721 -1.1375 N 0 0 0 0 0 0 + 0.1122 -1.1786 -1.2524 C 0 0 0 0 0 0 + -0.3736 0.0736 -0.9074 C 0 0 0 0 0 0 + 0.5185 1.5798 -0.8818 S 0 0 0 0 0 0 + -2.6750 2.0342 -0.0310 O 0 0 0 0 0 0 + -5.4629 -1.6360 0.0221 N 0 0 0 0 0 0 + 1.8437 1.2322 0.2610 C 0 0 0 0 0 0 + 1.4612 -1.6400 -1.6777 C 0 0 0 0 0 0 + 1.5842 0.8017 1.5686 C 0 0 0 0 0 0 + 2.6368 0.5444 2.4545 C 0 0 0 0 0 0 + 3.9590 0.7270 2.0306 C 0 0 0 0 0 0 + 4.2291 1.1676 0.7292 C 0 0 0 0 0 0 + 3.1695 1.4221 -0.1489 C 0 0 0 0 0 0 + 5.0672 0.4588 2.9564 N 0 3 0 0 0 0 + 6.2326 0.6203 2.5466 O 0 0 0 0 0 0 + 4.7945 0.0812 4.1119 O 0 5 0 0 0 0 + -4.7981 0.7439 0.2602 H 0 0 0 0 0 0 + -0.8884 -3.0681 -1.3189 H 0 0 0 0 0 0 + -5.6782 -2.6208 -0.0909 H 0 0 0 0 0 0 + -6.2309 -1.0386 0.3049 H 0 0 0 0 0 0 + 1.9301 -0.9134 -2.3483 H 0 0 0 0 0 0 + 1.4046 -2.5939 -2.2124 H 0 0 0 0 0 0 + 2.1076 -1.7777 -0.8054 H 0 0 0 0 0 0 + 0.5613 0.6618 1.9139 H 0 0 0 0 0 0 + 2.4056 0.2072 3.4624 H 0 0 0 0 0 0 + 5.2485 1.3194 0.3817 H 0 0 0 0 0 0 + 3.3929 1.7657 -1.1578 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 23 1 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 11 2 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 +M CHG 2 20 1 22 -1 +M END +> <Name> +42-10 + +> <Family> +N.3 + +> <PC_uM> +>15 + +> <TG_uM> +244.000000 + +> <RL_uM> +7470.000000 + +> <set> +2 + +$$$$ +42-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.0966 -0.7969 -2.3549 N 0 0 0 0 0 0 + -4.3502 -2.0567 -1.8533 C 0 0 0 0 0 0 + -3.6825 -2.5807 -0.8597 N 0 0 0 0 0 0 + -2.7147 -1.7745 -0.3641 C 0 0 0 0 0 0 + -2.3701 -0.5072 -0.7795 C 0 0 0 0 0 0 + -3.1183 0.0588 -1.8791 C 0 0 0 0 0 0 + -1.9010 -2.1215 0.6775 N 0 0 0 0 0 0 + -1.0330 -1.0814 0.9501 C 0 0 0 0 0 0 + -1.2999 -0.0713 0.0375 C 0 0 0 0 0 0 + -0.5072 1.4861 -0.0785 S 0 0 0 0 0 0 + -2.9231 1.1758 -2.3549 O 0 0 0 0 0 0 + -5.3454 -2.7440 -2.4502 N 0 0 0 0 0 0 + 1.2142 1.0485 -0.2606 C 0 0 0 0 0 0 + -0.0464 -1.1885 2.0587 C 0 0 0 0 0 0 + 1.6390 0.1739 -1.2627 C 0 0 0 0 0 0 + 2.9912 -0.1558 -1.3903 C 0 0 0 0 0 0 + 3.9366 0.3954 -0.5212 C 0 0 0 0 0 0 + 3.5189 1.2982 0.4780 C 0 0 0 0 0 0 + 2.1606 1.6176 0.6005 C 0 0 0 0 0 0 + 5.2832 0.1286 -0.5682 O 0 0 0 0 0 0 + 5.7240 -0.8365 -1.5213 C 0 0 0 0 0 0 + 4.5119 1.8055 1.2817 O 0 0 0 0 0 0 + 4.1364 2.7842 2.2487 C 0 0 0 0 0 0 + -4.6539 -0.4580 -3.1246 H 0 0 0 0 0 0 + -1.9454 -3.0029 1.1756 H 0 0 0 0 0 0 + -5.5859 -3.6770 -2.1328 H 0 0 0 0 0 0 + -5.8902 -2.3792 -3.2227 H 0 0 0 0 0 0 + 0.0546 -0.2352 2.5866 H 0 0 0 0 0 0 + 0.9344 -1.4771 1.6682 H 0 0 0 0 0 0 + -0.3539 -1.9407 2.7927 H 0 0 0 0 0 0 + 0.9246 -0.2647 -1.9572 H 0 0 0 0 0 0 + 3.2675 -0.8446 -2.1842 H 0 0 0 0 0 0 + 1.8133 2.3050 1.3668 H 0 0 0 0 0 0 + 6.8045 -0.9571 -1.3973 H 0 0 0 0 0 0 + 5.5423 -0.4890 -2.5435 H 0 0 0 0 0 0 + 5.2569 -1.8107 -1.3418 H 0 0 0 0 0 0 + 5.0456 3.1051 2.7664 H 0 0 0 0 0 0 + 3.4602 2.3581 2.9967 H 0 0 0 0 0 0 + 3.6975 3.6652 1.7689 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 24 1 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 11 2 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 14 1 0 0 0 + 9 10 1 0 0 0 + 10 13 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 15 2 0 0 0 + 13 19 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 2 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 20 1 0 0 0 + 18 19 2 0 0 0 + 18 22 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +42-11 + +> <Family> +N.3 + +> <PC_uM> +>21 + +> <TG_uM> +20.000000 + +> <RL_uM> +>21 + +> <set> +1 + +$$$$ +43-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -3.9822 -1.9475 -1.9054 N 0 0 0 0 0 0 + -3.9055 -3.3229 -1.8308 C 0 0 0 0 0 0 + -2.9674 -3.9549 -1.1757 N 0 0 0 0 0 0 + -2.0735 -3.1374 -0.5729 C 0 0 0 0 0 0 + -2.0456 -1.7613 -0.5759 C 0 0 0 0 0 0 + -3.0908 -1.0762 -1.3058 C 0 0 0 0 0 0 + -1.0168 -3.5843 0.1670 N 0 0 0 0 0 0 + -0.3083 -2.5037 0.6511 C 0 0 0 0 0 0 + -0.9225 -1.3371 0.1941 C 0 0 0 0 0 0 + -3.1887 0.1467 -1.3849 O 0 0 0 0 0 0 + -4.8682 -4.0101 -2.4795 N 0 0 0 0 0 0 + 1.5729 1.5547 0.2467 C 0 0 0 0 0 0 + 0.9007 -2.6932 1.4989 C 0 0 0 0 0 0 + 1.0700 2.7180 0.8712 C 0 0 0 0 0 0 + 1.9083 3.8300 1.0540 C 0 0 0 0 0 0 + 3.2383 3.8139 0.6208 C 0 0 0 0 0 0 + 3.7490 2.6833 -0.0026 C 0 0 0 0 0 0 + 2.9164 1.5737 -0.1818 C 0 0 0 0 0 0 + -0.4829 0.0794 0.4716 C 0 0 0 0 0 0 + 0.8664 0.3849 0.0196 N 0 0 0 0 0 0 + -0.2388 2.6983 1.2845 O 0 0 0 0 0 0 + -0.8247 3.9300 1.6994 C 0 0 0 0 0 0 + 5.0231 2.5320 -0.4754 O 0 0 0 0 0 0 + 5.9158 3.6279 -0.2786 C 0 0 0 0 0 0 + -4.7385 -1.5291 -2.4272 H 0 0 0 0 0 0 + -0.7976 -4.5596 0.3330 H 0 0 0 0 0 0 + -4.8724 -5.0241 -2.4586 H 0 0 0 0 0 0 + -5.6189 -3.5679 -2.9973 H 0 0 0 0 0 0 + 0.9249 -1.9568 2.3086 H 0 0 0 0 0 0 + 1.8063 -2.5730 0.8963 H 0 0 0 0 0 0 + 0.9191 -3.6894 1.9520 H 0 0 0 0 0 0 + 1.5590 4.7368 1.5415 H 0 0 0 0 0 0 + 3.8404 4.7025 0.7898 H 0 0 0 0 0 0 + 3.3309 0.6910 -0.6689 H 0 0 0 0 0 0 + -0.5490 0.2235 1.5572 H 0 0 0 0 0 0 + -1.1842 0.7735 -0.0013 H 0 0 0 0 0 0 + 1.3347 -0.3716 -0.4749 H 0 0 0 0 0 0 + -1.8888 3.7460 1.8743 H 0 0 0 0 0 0 + -0.7422 4.6920 0.9172 H 0 0 0 0 0 0 + -0.3867 4.2729 2.6420 H 0 0 0 0 0 0 + 6.8816 3.3489 -0.7096 H 0 0 0 0 0 0 + 6.0675 3.8244 0.7879 H 0 0 0 0 0 0 + 5.5623 4.5223 -0.8015 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 25 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 21 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +43-7 + +> <Family> +N.3 + +> <PC_uM> +47.000000 + +> <TG_uM> +2.200000 + +> <RL_uM> +47.000000 + +> <set> +1 + +$$$$ +43-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -4.2921 -2.3971 -0.6289 N 0 0 0 0 0 0 + -4.2862 -3.7748 -0.5438 C 0 0 0 0 0 0 + -3.2029 -4.4966 -0.6605 N 0 0 0 0 0 0 + -2.0806 -3.7704 -0.8738 C 0 0 0 0 0 0 + -1.9621 -2.4033 -0.9746 C 0 0 0 0 0 0 + -3.1703 -1.6185 -0.8456 C 0 0 0 0 0 0 + -0.8406 -4.3197 -1.0308 N 0 0 0 0 0 0 + 0.0809 -3.3137 -1.2351 C 0 0 0 0 0 0 + -0.5889 -2.0912 -1.2008 C 0 0 0 0 0 0 + -3.2082 -0.3923 -0.9247 O 0 0 0 0 0 0 + -5.4816 -4.3620 -0.3271 N 0 0 0 0 0 0 + 1.7171 0.8157 -0.3421 C 0 0 0 0 0 0 + 1.5234 -3.6213 -1.4347 C 0 0 0 0 0 0 + 1.5639 1.8266 -1.2986 C 0 0 0 0 0 0 + 2.3167 3.0063 -1.2478 C 0 0 0 0 0 0 + 3.2497 3.1789 -0.2280 C 0 0 0 0 0 0 + 3.4268 2.1868 0.7387 C 0 0 0 0 0 0 + 2.6610 1.0184 0.6775 C 0 0 0 0 0 0 + 0.0200 -0.7254 -1.3780 C 0 0 0 0 0 0 + 0.9868 -0.3552 -0.3529 N 0 0 0 0 0 0 + 4.3746 2.4792 1.6827 O 0 0 0 0 0 0 + 4.5820 1.5169 2.7152 C 0 0 0 0 0 0 + 2.0468 3.9020 -2.2471 O 0 0 0 0 0 0 + 2.7393 5.1493 -2.1945 C 0 0 0 0 0 0 + -5.1685 -1.9058 -0.5322 H 0 0 0 0 0 0 + -0.6403 -5.3123 -1.0027 H 0 0 0 0 0 0 + -5.5494 -5.3710 -0.2473 H 0 0 0 0 0 0 + -6.3473 -3.8460 -0.2251 H 0 0 0 0 0 0 + 2.0772 -3.4436 -0.5076 H 0 0 0 0 0 0 + 1.9501 -2.9875 -2.2188 H 0 0 0 0 0 0 + 1.6718 -4.6652 -1.7286 H 0 0 0 0 0 0 + 0.8442 1.7153 -2.1077 H 0 0 0 0 0 0 + 3.8570 4.0765 -0.1573 H 0 0 0 0 0 0 + 2.7843 0.2370 1.4228 H 0 0 0 0 0 0 + -0.7728 0.0277 -1.4084 H 0 0 0 0 0 0 + 0.5099 -0.7105 -2.3597 H 0 0 0 0 0 0 + 1.1579 -1.0523 0.3689 H 0 0 0 0 0 0 + 5.3516 1.9109 3.3853 H 0 0 0 0 0 0 + 4.9492 0.5708 2.3046 H 0 0 0 0 0 0 + 3.6709 1.3696 3.3035 H 0 0 0 0 0 0 + 2.3894 5.7583 -3.0333 H 0 0 0 0 0 0 + 3.8179 5.0040 -2.3129 H 0 0 0 0 0 0 + 2.5089 5.6888 -1.2698 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 25 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 32 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +43-8 + +> <Family> +N.3 + +> <PC_uM> +20.000000 + +> <TG_uM> +2.600000 + +> <RL_uM> +20.000000 + +> <set> +0 + +$$$$ +43-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -3.6552 -2.7230 -1.2803 N 0 0 0 0 0 0 + -3.5797 -4.0987 -1.2049 C 0 0 0 0 0 0 + -2.5788 -4.7338 -0.6541 N 0 0 0 0 0 0 + -1.6169 -3.9189 -0.1605 C 0 0 0 0 0 0 + -1.5825 -2.5432 -0.1767 C 0 0 0 0 0 0 + -2.6974 -1.8555 -0.7902 C 0 0 0 0 0 0 + -0.4849 -4.3674 0.4577 N 0 0 0 0 0 0 + 0.2770 -3.2875 0.8532 C 0 0 0 0 0 0 + -0.3790 -2.1212 0.4599 C 0 0 0 0 0 0 + -2.7960 -0.6325 -0.8674 O 0 0 0 0 0 0 + -4.6147 -4.7793 -1.7390 N 0 0 0 0 0 0 + 2.0682 0.7874 0.1297 C 0 0 0 0 0 0 + 1.5724 -3.4767 1.5618 C 0 0 0 0 0 0 + 1.6594 1.9457 0.8287 C 0 0 0 0 0 0 + 2.5171 3.0575 0.9069 C 0 0 0 0 0 0 + 3.7757 3.0524 0.2985 C 0 0 0 0 0 0 + 4.1824 1.9256 -0.4014 C 0 0 0 0 0 0 + 3.3364 0.8129 -0.4799 C 0 0 0 0 0 0 + 0.0915 -0.7052 0.6743 C 0 0 0 0 0 0 + 1.3389 -0.3818 -0.0023 N 0 0 0 0 0 0 + 0.4167 1.9221 1.4136 O 0 0 0 0 0 0 + -0.0863 3.1352 1.9683 C 0 0 0 0 0 0 + 4.4996 4.2013 0.4636 O 0 0 0 0 0 0 + 5.8073 4.2258 -0.1078 C 0 0 0 0 0 0 + -4.4611 -2.3019 -1.7188 H 0 0 0 0 0 0 + -0.2527 -5.3432 0.6032 H 0 0 0 0 0 0 + -4.6290 -5.7932 -1.7144 H 0 0 0 0 0 0 + -5.4127 -4.3304 -2.1730 H 0 0 0 0 0 0 + 1.7247 -2.6915 2.3088 H 0 0 0 0 0 0 + 2.4010 -3.4371 0.8478 H 0 0 0 0 0 0 + 1.6080 -4.4411 2.0788 H 0 0 0 0 0 0 + 2.2293 3.9545 1.4484 H 0 0 0 0 0 0 + 5.1479 1.8671 -0.8962 H 0 0 0 0 0 0 + 3.6902 -0.0598 -1.0296 H 0 0 0 0 0 0 + 0.2155 -0.5735 1.7567 H 0 0 0 0 0 0 + -0.6893 -0.0141 0.3422 H 0 0 0 0 0 0 + 1.7237 -1.1280 -0.5777 H 0 0 0 0 0 0 + -1.1102 2.9457 2.3052 H 0 0 0 0 0 0 + -0.1254 3.9295 1.2159 H 0 0 0 0 0 0 + 0.4998 3.4386 2.8416 H 0 0 0 0 0 0 + 6.2583 5.1923 0.1376 H 0 0 0 0 0 0 + 5.7602 4.1454 -1.1985 H 0 0 0 0 0 0 + 6.4411 3.4431 0.3227 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 25 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 14 15 1 0 0 0 + 14 21 1 0 0 0 + 15 16 2 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 16 23 1 0 0 0 + 17 18 2 0 0 0 + 17 33 1 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +43-9 + +> <Family> +N.3 + +> <PC_uM> +16.000000 + +> <TG_uM> +7.100000 + +> <RL_uM> +16.000000 + +> <set> +0 + +$$$$ +43-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -4.3382 -2.5081 -0.3675 N 0 0 0 0 0 0 + -4.2396 -3.8838 -0.4056 C 0 0 0 0 0 0 + -3.1084 -4.5190 -0.5667 N 0 0 0 0 0 0 + -2.0354 -3.7045 -0.6892 C 0 0 0 0 0 0 + -2.0065 -2.3293 -0.6566 C 0 0 0 0 0 0 + -3.2682 -1.6406 -0.4849 C 0 0 0 0 0 0 + -0.7609 -4.1548 -0.8780 N 0 0 0 0 0 0 + 0.0956 -3.0769 -0.9680 C 0 0 0 0 0 0 + -0.6527 -1.9092 -0.8131 C 0 0 0 0 0 0 + -3.3865 -0.4169 -0.4551 O 0 0 0 0 0 0 + -5.3920 -4.5700 -0.2651 N 0 0 0 0 0 0 + 1.6033 0.9599 0.2700 C 0 0 0 0 0 0 + 1.5541 -3.2807 -1.1856 C 0 0 0 0 0 0 + 1.2999 2.1053 -0.4771 C 0 0 0 0 0 0 + 2.0392 3.2830 -0.3153 C 0 0 0 0 0 0 + 3.0773 3.3498 0.6149 C 0 0 0 0 0 0 + 3.4227 2.2029 1.3276 C 0 0 0 0 0 0 + 2.6755 1.0310 1.1728 C 0 0 0 0 0 0 + -0.1358 -0.4949 -0.8234 C 0 0 0 0 0 0 + 0.9145 -0.2281 0.1506 N 0 0 0 0 0 0 + 3.7770 4.5176 0.7702 O 0 0 0 0 0 0 + 3.2361 5.2715 1.8607 C 0 0 0 0 0 0 + 1.6751 4.4028 -1.0198 O 0 0 0 0 0 0 + 2.2798 4.3832 -2.3173 C 0 0 0 0 0 0 + 4.4357 2.1914 2.2522 O 0 0 0 0 0 0 + 5.7118 2.1550 1.6024 C 0 0 0 0 0 0 + -5.2472 -2.0863 -0.2496 H 0 0 0 0 0 0 + -0.4976 -5.1312 -0.9460 H 0 0 0 0 0 0 + -5.3844 -5.5851 -0.2728 H 0 0 0 0 0 0 + -6.2958 -4.1284 -0.1392 H 0 0 0 0 0 0 + 2.0724 -3.3578 -0.2247 H 0 0 0 0 0 0 + 1.9878 -2.4456 -1.7448 H 0 0 0 0 0 0 + 1.7438 -4.1965 -1.7550 H 0 0 0 0 0 0 + 0.4745 2.1061 -1.1851 H 0 0 0 0 0 0 + 2.9431 0.1575 1.7636 H 0 0 0 0 0 0 + -0.9626 0.2016 -0.6470 H 0 0 0 0 0 0 + 0.2452 -0.2937 -1.8334 H 0 0 0 0 0 0 + 1.1520 -0.9995 0.7694 H 0 0 0 0 0 0 + 3.7928 6.2112 1.9220 H 0 0 0 0 0 0 + 3.3604 4.7413 2.8108 H 0 0 0 0 0 0 + 2.1805 5.5117 1.6927 H 0 0 0 0 0 0 + 2.0592 5.3391 -2.8018 H 0 0 0 0 0 0 + 1.8560 3.5833 -2.9336 H 0 0 0 0 0 0 + 3.3686 4.2793 -2.2506 H 0 0 0 0 0 0 + 6.4676 1.9459 2.3651 H 0 0 0 0 0 0 + 5.9508 3.1218 1.1496 H 0 0 0 0 0 0 + 5.7580 1.3576 0.8522 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 27 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 35 1 0 0 0 + 19 20 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 38 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 +M END +> <Name> +43-10 + +> <Family> +N.3 + +> <PC_uM> +22.000000 + +> <TG_uM> +9.300000 + +> <RL_uM> +22.000000 + +> <set> +0 + +$$$$ +43-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.6587 -1.6301 -1.0524 N 0 0 0 0 0 0 + -3.6301 -3.0100 -1.0731 C 0 0 0 0 0 0 + -2.6426 -3.7157 -0.5885 N 0 0 0 0 0 0 + -1.6431 -2.9696 -0.0626 C 0 0 0 0 0 0 + -1.5576 -1.5979 0.0097 C 0 0 0 0 0 0 + -2.6606 -0.8305 -0.5263 C 0 0 0 0 0 0 + -0.5171 -3.4992 0.5006 N 0 0 0 0 0 0 + 0.2985 -2.4756 0.9369 C 0 0 0 0 0 0 + -0.3211 -1.2628 0.6352 C 0 0 0 0 0 0 + -2.7187 0.3976 -0.5156 O 0 0 0 0 0 0 + -4.6985 -3.6162 -1.6311 N 0 0 0 0 0 0 + 2.2500 1.5429 0.3114 C 0 0 0 0 0 0 + 1.6051 -2.7593 1.5925 C 0 0 0 0 0 0 + 2.0311 2.6945 1.0997 C 0 0 0 0 0 0 + 2.9822 3.7291 1.1526 C 0 0 0 0 0 0 + 4.1668 3.6476 0.4261 C 0 0 0 0 0 0 + 4.4005 2.5308 -0.3612 C 0 0 0 0 0 0 + 3.4601 1.4980 -0.4167 C 0 0 0 0 0 0 + 0.2176 0.1174 0.9157 C 0 0 0 0 0 0 + 1.4250 0.4399 0.1740 N 0 0 0 0 0 0 + 0.6053 2.9695 2.0447 Cl 0 0 0 0 0 0 + 5.8579 2.4168 -1.2713 Cl 0 0 0 0 0 0 + -4.4583 -1.1534 -1.4414 H 0 0 0 0 0 0 + -0.3216 -4.4904 0.5823 H 0 0 0 0 0 0 + -4.7486 -4.6287 -1.6736 H 0 0 0 0 0 0 + -5.4892 -3.1114 -2.0147 H 0 0 0 0 0 0 + 1.8288 -2.0036 2.3525 H 0 0 0 0 0 0 + 2.4098 -2.7499 0.8506 H 0 0 0 0 0 0 + 1.5985 -3.7367 2.0850 H 0 0 0 0 0 0 + 2.8002 4.6116 1.7640 H 0 0 0 0 0 0 + 4.8919 4.4556 0.4819 H 0 0 0 0 0 0 + 3.6793 0.6310 -1.0389 H 0 0 0 0 0 0 + 0.4235 0.1640 1.9918 H 0 0 0 0 0 0 + -0.5570 0.8540 0.6864 H 0 0 0 0 0 0 + 1.7156 -0.2845 -0.4804 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 23 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 21 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 32 1 0 0 0 + 19 20 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +43-11 + +> <Family> +N.3 + +> <PC_uM> +25.000000 + +> <TG_uM> +0.660000 + +> <RL_uM> +25.000000 + +> <set> +0 + +$$$$ +43-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.8248 -1.5369 -0.1496 N 0 0 0 0 0 0 + -3.8885 -2.9077 -0.0036 C 0 0 0 0 0 0 + -2.8320 -3.6751 0.0402 N 0 0 0 0 0 0 + -1.6619 -3.0047 -0.0670 C 0 0 0 0 0 0 + -1.4711 -1.6503 -0.2164 C 0 0 0 0 0 0 + -2.6514 -0.8132 -0.2694 C 0 0 0 0 0 0 + -0.4388 -3.6096 -0.0409 N 0 0 0 0 0 0 + 0.5466 -2.6547 -0.1810 C 0 0 0 0 0 0 + -0.0669 -1.4061 -0.2885 C 0 0 0 0 0 0 + -2.6255 0.4072 -0.4130 O 0 0 0 0 0 0 + -5.1229 -3.4426 0.0957 N 0 0 0 0 0 0 + 2.2518 1.4463 0.7017 C 0 0 0 0 0 0 + 1.9859 -3.0342 -0.1926 C 0 0 0 0 0 0 + 2.3191 2.3731 -0.3451 C 0 0 0 0 0 0 + 3.1382 3.5038 -0.2528 C 0 0 0 0 0 0 + 3.9028 3.7394 0.8833 C 0 0 0 0 0 0 + 3.8392 2.8300 1.9315 C 0 0 0 0 0 0 + 3.0254 1.6970 1.8443 C 0 0 0 0 0 0 + 0.6225 -0.0784 -0.4578 C 0 0 0 0 0 0 + 1.4667 0.3123 0.6627 N 0 0 0 0 0 0 + 4.7728 3.1038 3.3541 Cl 0 0 0 0 0 0 + 3.2006 4.6194 -1.5654 Cl 0 0 0 0 0 0 + -4.6842 -1.0091 -0.1757 H 0 0 0 0 0 0 + -0.2891 -4.6072 0.0600 H 0 0 0 0 0 0 + -5.2353 -4.4443 0.2101 H 0 0 0 0 0 0 + -5.9746 -2.8945 0.0795 H 0 0 0 0 0 0 + 2.4136 -2.9287 0.8095 H 0 0 0 0 0 0 + 2.5506 -2.3937 -0.8769 H 0 0 0 0 0 0 + 2.1213 -4.0708 -0.5177 H 0 0 0 0 0 0 + 1.7360 2.2295 -1.2515 H 0 0 0 0 0 0 + 4.5365 4.6186 0.9506 H 0 0 0 0 0 0 + 2.9951 1.0003 2.6797 H 0 0 0 0 0 0 + -0.1222 0.7049 -0.6293 H 0 0 0 0 0 0 + 1.2315 -0.1421 -1.3685 H 0 0 0 0 0 0 + 1.4777 -0.3268 1.4557 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 23 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 30 1 0 0 0 + 15 16 2 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 32 1 0 0 0 + 19 20 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +43-12 + +> <Family> +N.3 + +> <PC_uM> +66.200000 + +> <TG_uM> +4.100000 + +> <RL_uM> +63.000000 + +> <set> +0 + +$$$$ +43-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.3695 -1.9072 -0.9965 N 0 0 0 0 0 0 + -3.3492 -3.2863 -1.0288 C 0 0 0 0 0 0 + -2.3614 -4.0013 -0.5581 N 0 0 0 0 0 0 + -1.3524 -3.2654 -0.0363 C 0 0 0 0 0 0 + -1.2603 -1.8950 0.0498 C 0 0 0 0 0 0 + -2.3637 -1.1179 -0.4710 C 0 0 0 0 0 0 + -0.2208 -3.8043 0.5056 N 0 0 0 0 0 0 + 0.6026 -2.7890 0.9459 C 0 0 0 0 0 0 + -0.0187 -1.5717 0.6702 C 0 0 0 0 0 0 + -2.4154 0.1101 -0.4486 O 0 0 0 0 0 0 + -4.4249 -3.8813 -1.5838 N 0 0 0 0 0 0 + 2.5150 1.2631 0.3054 C 0 0 0 0 0 0 + 1.9173 -3.0809 1.5803 C 0 0 0 0 0 0 + 2.3258 2.3965 1.1268 C 0 0 0 0 0 0 + 3.2656 3.4412 1.1539 C 0 0 0 0 0 0 + 4.4092 3.3787 0.3678 C 0 0 0 0 0 0 + 4.6276 2.2825 -0.4517 C 0 0 0 0 0 0 + 3.6890 1.2454 -0.4790 C 0 0 0 0 0 0 + 0.5237 -0.1962 0.9649 C 0 0 0 0 0 0 + 1.6978 0.1544 0.1840 N 0 0 0 0 0 0 + 0.9442 2.6351 2.1465 Cl 0 0 0 0 0 0 + 5.5536 4.6628 0.4086 Cl 0 0 0 0 0 0 + -4.1688 -1.4226 -1.3767 H 0 0 0 0 0 0 + -0.0251 -4.7969 0.5672 H 0 0 0 0 0 0 + -4.4769 -4.8922 -1.6468 H 0 0 0 0 0 0 + -5.2118 -3.3681 -1.9636 H 0 0 0 0 0 0 + 2.0634 -2.4574 2.4680 H 0 0 0 0 0 0 + 2.7299 -2.8758 0.8763 H 0 0 0 0 0 0 + 1.9892 -4.1281 1.8907 H 0 0 0 0 0 0 + 3.0988 4.3071 1.7908 H 0 0 0 0 0 0 + 5.5182 2.2173 -1.0719 H 0 0 0 0 0 0 + 3.8921 0.3961 -1.1323 H 0 0 0 0 0 0 + 0.7716 -0.1752 2.0329 H 0 0 0 0 0 0 + -0.2633 0.5415 0.7860 H 0 0 0 0 0 0 + 1.9623 -0.5480 -0.5049 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 23 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 1 0 0 0 + 14 21 1 0 0 0 + 15 16 2 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 22 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 20 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +43-13 + +> <Family> +N.3 + +> <PC_uM> +15.000000 + +> <TG_uM> +2.200000 + +> <RL_uM> +15.000000 + +> <set> +0 + +$$$$ +43-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.4990 -1.5138 -0.1422 N 0 0 0 0 0 0 + -3.5799 -2.8794 0.0360 C 0 0 0 0 0 0 + -2.5334 -3.6609 0.0860 N 0 0 0 0 0 0 + -1.3557 -3.0086 -0.0493 C 0 0 0 0 0 0 + -1.1501 -1.6604 -0.2307 C 0 0 0 0 0 0 + -2.3188 -0.8090 -0.2889 C 0 0 0 0 0 0 + -0.1387 -3.6271 -0.0184 N 0 0 0 0 0 0 + 0.8560 -2.6848 -0.1786 C 0 0 0 0 0 0 + 0.2544 -1.4340 -0.3159 C 0 0 0 0 0 0 + -2.2786 0.4081 -0.4557 O 0 0 0 0 0 0 + -4.8221 -3.3894 0.1598 N 0 0 0 0 0 0 + 2.4879 1.4542 0.7312 C 0 0 0 0 0 0 + 2.2929 -3.0739 -0.1663 C 0 0 0 0 0 0 + 2.6209 2.3627 -0.3247 C 0 0 0 0 0 0 + 3.4272 3.4982 -0.1960 C 0 0 0 0 0 0 + 4.1132 3.7520 0.9877 C 0 0 0 0 0 0 + 3.9905 2.8625 2.0500 C 0 0 0 0 0 0 + 3.1849 1.7274 1.9180 C 0 0 0 0 0 0 + 0.9539 -0.1154 -0.4983 C 0 0 0 0 0 0 + 1.7090 0.3193 0.6669 N 0 0 0 0 0 0 + 3.5730 4.5957 -1.5164 Cl 0 0 0 0 0 0 + -4.3521 -0.9757 -0.1740 H 0 0 0 0 0 0 + 0.0013 -4.6229 0.1079 H 0 0 0 0 0 0 + -4.9560 -4.3859 0.2933 H 0 0 0 0 0 0 + -5.6621 -2.8232 0.1362 H 0 0 0 0 0 0 + 2.7241 -2.8886 0.8224 H 0 0 0 0 0 0 + 2.8591 -2.4974 -0.9044 H 0 0 0 0 0 0 + 2.4203 -4.1351 -0.4020 H 0 0 0 0 0 0 + 2.0988 2.2000 -1.2639 H 0 0 0 0 0 0 + 4.7404 4.6340 1.0911 H 0 0 0 0 0 0 + 4.5176 3.0482 2.9836 H 0 0 0 0 0 0 + 3.1045 1.0466 2.7657 H 0 0 0 0 0 0 + 0.2226 0.6562 -0.7613 H 0 0 0 0 0 0 + 1.6299 -0.2149 -1.3575 H 0 0 0 0 0 0 + 1.6789 -0.3032 1.4721 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 22 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 15 1 0 0 0 + 14 29 1 0 0 0 + 15 16 2 0 0 0 + 15 21 1 0 0 0 + 16 17 1 0 0 0 + 16 30 1 0 0 0 + 17 18 2 0 0 0 + 17 31 1 0 0 0 + 18 32 1 0 0 0 + 19 20 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 35 1 0 0 0 +M END +> <Name> +43-14 + +> <Family> +N.3 + +> <PC_uM> +26.000000 + +> <TG_uM> +3.500000 + +> <RL_uM> +26.000000 + +> <set> +2 + +$$$$ +43-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.5976 -1.8931 0.0894 N 0 0 0 0 0 0 + -4.4742 -3.2316 -0.2231 C 0 0 0 0 0 0 + -3.3439 -3.7861 -0.5737 N 0 0 0 0 0 0 + -2.2982 -2.9275 -0.6035 C 0 0 0 0 0 0 + -2.2990 -1.5823 -0.3146 C 0 0 0 0 0 0 + -3.5572 -0.9835 0.0725 C 0 0 0 0 0 0 + -1.0263 -3.2909 -0.9422 N 0 0 0 0 0 0 + -0.2041 -2.1851 -0.8803 C 0 0 0 0 0 0 + -0.9710 -1.0907 -0.4812 C 0 0 0 0 0 0 + -3.6949 0.2047 0.3560 O 0 0 0 0 0 0 + -5.6041 -3.9646 -0.1490 N 0 0 0 0 0 0 + 1.5489 1.4924 0.5299 C 0 0 0 0 0 0 + 1.2463 -2.2836 -1.1986 C 0 0 0 0 0 0 + 1.2869 2.7695 -0.0061 C 0 0 0 0 0 0 + 2.3111 3.7013 -0.2028 C 0 0 0 0 0 0 + 3.6154 3.3888 0.1736 C 0 0 0 0 0 0 + 3.9072 2.1461 0.7344 C 0 0 0 0 0 0 + 2.8790 1.2122 0.9065 C 0 0 0 0 0 0 + -0.4918 0.3268 -0.2780 C 0 0 0 0 0 0 + 0.5803 0.5021 0.7165 N 0 0 0 0 0 0 + 0.0123 3.1244 -0.3781 O 0 0 0 0 0 0 + -0.5677 3.9880 0.6065 C 0 0 0 0 0 0 + 5.2232 1.9619 1.0609 O 0 0 0 0 0 0 + 5.5722 0.7077 1.6450 C 0 0 0 0 0 0 + 0.2735 0.1631 2.1063 C 0 0 0 0 0 0 + -5.5043 -1.5349 0.3502 H 0 0 0 0 0 0 + -0.7421 -4.2292 -1.1988 H 0 0 0 0 0 0 + -5.5865 -4.9556 -0.3647 H 0 0 0 0 0 0 + -6.5017 -3.5797 0.1207 H 0 0 0 0 0 0 + 1.5733 -1.4168 -1.7817 H 0 0 0 0 0 0 + 1.4670 -3.1830 -1.7828 H 0 0 0 0 0 0 + 1.8338 -2.3205 -0.2758 H 0 0 0 0 0 0 + 2.0975 4.6723 -0.6436 H 0 0 0 0 0 0 + 4.4061 4.1222 0.0261 H 0 0 0 0 0 0 + 3.0924 0.2273 1.3140 H 0 0 0 0 0 0 + -1.3357 0.9687 -0.0056 H 0 0 0 0 0 0 + -0.1444 0.6632 -1.2649 H 0 0 0 0 0 0 + -1.6274 4.1069 0.3622 H 0 0 0 0 0 0 + -0.1004 4.9778 0.5815 H 0 0 0 0 0 0 + -0.4974 3.5553 1.6111 H 0 0 0 0 0 0 + 6.6458 0.7259 1.8553 H 0 0 0 0 0 0 + 5.3819 -0.1156 0.9486 H 0 0 0 0 0 0 + 5.0481 0.5565 2.5944 H 0 0 0 0 0 0 + -0.3850 -0.7091 2.1680 H 0 0 0 0 0 0 + -0.2324 1.0001 2.6001 H 0 0 0 0 0 0 + 1.1763 -0.0827 2.6753 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 26 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 21 1 0 0 0 + 15 16 2 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 23 1 0 0 0 + 18 35 1 0 0 0 + 19 20 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +43-15 + +> <Family> +N.3 + +> <PC_uM> +56.000000 + +> <TG_uM> +10.300000 + +> <RL_uM> +56.000000 + +> <set> +0 + +$$$$ +43-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.3394 -2.8166 -0.7348 N 0 0 0 0 0 0 + -4.1912 -4.1484 -1.0648 C 0 0 0 0 0 0 + -3.0516 -4.6763 -1.4266 N 0 0 0 0 0 0 + -2.0229 -3.7971 -1.4499 C 0 0 0 0 0 0 + -2.0488 -2.4558 -1.1445 C 0 0 0 0 0 0 + -3.3169 -1.8862 -0.7447 C 0 0 0 0 0 0 + -0.7451 -4.1317 -1.7965 N 0 0 0 0 0 0 + 0.0565 -3.0115 -1.7211 C 0 0 0 0 0 0 + -0.7309 -1.9372 -1.3078 C 0 0 0 0 0 0 + -3.4766 -0.7051 -0.4446 O 0 0 0 0 0 0 + -5.3061 -4.9044 -0.9959 N 0 0 0 0 0 0 + 1.7188 0.6501 -0.1151 C 0 0 0 0 0 0 + 1.5087 -3.0782 -2.0407 C 0 0 0 0 0 0 + 1.6318 1.7387 -0.9989 C 0 0 0 0 0 0 + 2.6530 2.6912 -1.1196 C 0 0 0 0 0 0 + 3.7996 2.5642 -0.3432 C 0 0 0 0 0 0 + 3.9247 1.4989 0.5499 C 0 0 0 0 0 0 + 2.8925 0.5587 0.6569 C 0 0 0 0 0 0 + -0.2757 -0.5143 -1.0851 C 0 0 0 0 0 0 + 0.7006 -0.2887 -0.0010 N 0 0 0 0 0 0 + 5.0994 1.4842 1.2546 O 0 0 0 0 0 0 + 5.2715 0.4358 2.2067 C 0 0 0 0 0 0 + 2.4010 3.6884 -2.0231 O 0 0 0 0 0 0 + 3.4038 4.6931 -2.1698 C 0 0 0 0 0 0 + 0.5098 -1.0166 1.2538 C 0 0 0 0 0 0 + -5.2513 -2.4799 -0.4642 H 0 0 0 0 0 0 + -0.4439 -5.0610 -2.0663 H 0 0 0 0 0 0 + -5.2699 -5.8920 -1.2245 H 0 0 0 0 0 0 + -6.2112 -4.5400 -0.7229 H 0 0 0 0 0 0 + 1.8229 -2.1900 -2.5980 H 0 0 0 0 0 0 + 1.7438 -3.9566 -2.6503 H 0 0 0 0 0 0 + 2.0956 -3.1324 -1.1185 H 0 0 0 0 0 0 + 0.7386 1.8871 -1.6034 H 0 0 0 0 0 0 + 4.6145 3.2798 -0.4077 H 0 0 0 0 0 0 + 3.0030 -0.2808 1.3367 H 0 0 0 0 0 0 + -1.1379 0.1367 -0.9060 H 0 0 0 0 0 0 + 0.1483 -0.1994 -2.0480 H 0 0 0 0 0 0 + 6.2422 0.5824 2.6900 H 0 0 0 0 0 0 + 5.2876 -0.5423 1.7151 H 0 0 0 0 0 0 + 4.5017 0.4792 2.9840 H 0 0 0 0 0 0 + 3.0484 5.4109 -2.9153 H 0 0 0 0 0 0 + 4.3399 4.2624 -2.5397 H 0 0 0 0 0 0 + 3.5579 5.2351 -1.2310 H 0 0 0 0 0 0 + -0.5133 -1.3954 1.3491 H 0 0 0 0 0 0 + 0.6747 -0.3662 2.1205 H 0 0 0 0 0 0 + 1.1945 -1.8693 1.3106 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 26 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 30 1 0 0 0 + 13 31 1 0 0 0 + 13 32 1 0 0 0 + 14 15 1 0 0 0 + 14 33 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 21 1 0 0 0 + 18 35 1 0 0 0 + 19 20 1 0 0 0 + 19 36 1 0 0 0 + 19 37 1 0 0 0 + 20 25 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 +M END +> <Name> +43-16 + +> <Family> +N.3 + +> <PC_uM> +87.000000 + +> <TG_uM> +4.200000 + +> <RL_uM> +87.000000 + +> <set> +0 + +$$$$ +43-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 52 0 0 0 0 0 0 0 0999 V2000 + -4.3037 -2.7892 -0.2265 N 0 0 0 0 0 0 + -4.1872 -4.0047 -0.8693 C 0 0 0 0 0 0 + -3.0897 -4.4064 -1.4543 N 0 0 0 0 0 0 + -2.0705 -3.5191 -1.3760 C 0 0 0 0 0 0 + -2.0686 -2.2843 -0.7695 C 0 0 0 0 0 0 + -3.2894 -1.8556 -0.1227 C 0 0 0 0 0 0 + -0.8333 -3.7328 -1.9124 N 0 0 0 0 0 0 + -0.0308 -2.6386 -1.6612 C 0 0 0 0 0 0 + -0.7767 -1.7060 -0.9413 C 0 0 0 0 0 0 + -3.4191 -0.7811 0.4602 O 0 0 0 0 0 0 + -5.2885 -4.7833 -0.8675 N 0 0 0 0 0 0 + 1.6803 0.6952 0.6479 C 0 0 0 0 0 0 + 1.3832 -2.5992 -2.1234 C 0 0 0 0 0 0 + 1.4397 1.9610 0.0703 C 0 0 0 0 0 0 + 2.3674 3.0132 0.1482 C 0 0 0 0 0 0 + 3.5682 2.8063 0.8348 C 0 0 0 0 0 0 + 3.8513 1.5539 1.3767 C 0 0 0 0 0 0 + 2.9104 0.5232 1.3052 C 0 0 0 0 0 0 + -0.3115 -0.3566 -0.4488 C 0 0 0 0 0 0 + 0.7488 -0.3354 0.5781 N 0 0 0 0 0 0 + 4.5056 3.8085 0.9140 O 0 0 0 0 0 0 + 4.2783 4.5920 2.0909 C 0 0 0 0 0 0 + 2.1909 4.2615 -0.3923 O 0 0 0 0 0 0 + 1.0110 4.4821 -1.1619 C 0 0 0 0 0 0 + 5.0276 1.3424 2.0503 O 0 0 0 0 0 0 + 5.9770 0.7053 1.1876 C 0 0 0 0 0 0 + 0.7404 -1.3835 1.5995 C 0 0 0 0 0 0 + -5.1833 -2.5479 0.2053 H 0 0 0 0 0 0 + -0.5570 -4.5689 -2.4148 H 0 0 0 0 0 0 + -5.2761 -5.6895 -1.3227 H 0 0 0 0 0 0 + -6.1601 -4.5157 -0.4257 H 0 0 0 0 0 0 + 1.6751 -1.5812 -2.3996 H 0 0 0 0 0 0 + 1.5338 -3.2394 -2.9987 H 0 0 0 0 0 0 + 2.0485 -2.9443 -1.3257 H 0 0 0 0 0 0 + 0.4883 2.1342 -0.4230 H 0 0 0 0 0 0 + 3.1661 -0.4303 1.7611 H 0 0 0 0 0 0 + -1.1629 0.2187 -0.0698 H 0 0 0 0 0 0 + 0.0355 0.1685 -1.3489 H 0 0 0 0 0 0 + 5.0504 5.3661 2.1308 H 0 0 0 0 0 0 + 4.3630 3.9816 2.9966 H 0 0 0 0 0 0 + 3.3021 5.0878 2.0544 H 0 0 0 0 0 0 + 1.0568 5.5021 -1.5554 H 0 0 0 0 0 0 + 0.1155 4.4060 -0.5368 H 0 0 0 0 0 0 + 0.9619 3.7972 -2.0149 H 0 0 0 0 0 0 + 6.9260 0.6397 1.7279 H 0 0 0 0 0 0 + 6.1431 1.2918 0.2771 H 0 0 0 0 0 0 + 5.6573 -0.3115 0.9356 H 0 0 0 0 0 0 + -0.2352 -1.8756 1.6693 H 0 0 0 0 0 0 + 0.9408 -0.9720 2.5957 H 0 0 0 0 0 0 + 1.4910 -2.1469 1.3699 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 1 0 0 0 + 1 28 1 0 0 0 + 2 3 2 0 0 0 + 2 11 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 7 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 10 2 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 19 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 14 2 0 0 0 + 12 18 1 0 0 0 + 12 20 1 0 0 0 + 13 32 1 0 0 0 + 13 33 1 0 0 0 + 13 34 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 36 1 0 0 0 + 19 20 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 20 27 1 0 0 0 + 21 22 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 27 50 1 0 0 0 +M END +> <Name> +43-17 + +> <Family> +N.3 + +> <PC_uM> +45.000000 + +> <TG_uM> +37.000000 + +> <RL_uM> +45.000000 + +> <set> +2 + +$$$$ +44-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 29 0 0 0 0 0 0 0 0999 V2000 + -3.9340 0.3980 -0.7124 N 0 0 0 0 0 0 + -3.9846 -0.9377 -0.5409 C 0 0 0 0 0 0 + -2.9515 -1.7393 -0.2422 N 0 0 0 0 0 0 + -1.8015 -1.0607 -0.1226 C 0 0 0 0 0 0 + -1.6100 0.2969 -0.2712 C 0 0 0 0 0 0 + -2.7516 1.0513 -0.5835 C 0 0 0 0 0 0 + -0.5675 -1.5648 0.1728 N 0 0 0 0 0 0 + 0.3363 -0.5190 0.1972 C 0 0 0 0 0 0 + -0.2842 0.6245 -0.0717 N 0 0 0 0 0 0 + -2.7342 2.4140 -0.7651 N 0 0 0 0 0 0 + -5.2033 -1.5291 -0.6850 N 0 0 0 0 0 0 + 1.7718 -0.6675 0.4814 C 0 0 0 0 0 0 + 2.3635 -1.9099 0.7559 C 0 0 0 0 0 0 + 3.7340 -2.0083 1.0215 C 0 0 0 0 0 0 + 4.5329 -0.8678 1.0168 C 0 0 0 0 0 0 + 3.9639 0.3732 0.7465 C 0 0 0 0 0 0 + 2.5948 0.4710 0.4812 C 0 0 0 0 0 0 + -0.3632 -2.5385 0.3425 H 0 0 0 0 0 0 + -1.8680 2.9334 -0.6763 H 0 0 0 0 0 0 + -3.5888 2.9073 -0.9893 H 0 0 0 0 0 0 + -5.2916 -2.5274 -0.5663 H 0 0 0 0 0 0 + -6.0088 -0.9643 -0.9099 H 0 0 0 0 0 0 + 1.7783 -2.8268 0.7701 H 0 0 0 0 0 0 + 4.1764 -2.9806 1.2325 H 0 0 0 0 0 0 + 5.5987 -0.9468 1.2236 H 0 0 0 0 0 0 + 4.5836 1.2682 0.7414 H 0 0 0 0 0 0 + 2.1712 1.4531 0.2722 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 18 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 19 1 0 0 0 + 10 20 1 0 0 0 + 11 21 1 0 0 0 + 11 22 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 14 15 2 0 0 0 + 14 24 1 0 0 0 + 15 16 1 0 0 0 + 15 25 1 0 0 0 + 16 17 2 0 0 0 + 16 26 1 0 0 0 + 17 27 1 0 0 0 +M END +> <Name> +44-2 + +> <Family> +O + +> <PC_uM> +153.000000 + +> <TG_uM> +28.000000 + +> <RL_uM> +59.900000 + +> <set> +1 + +$$$$ +44-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.6360 1.1875 -1.3834 N 0 0 0 0 0 0 + -4.7050 -0.1561 -1.4612 C 0 0 0 0 0 0 + -3.6891 -1.0146 -1.2868 N 0 0 0 0 0 0 + -2.5367 -0.3870 -1.0123 C 0 0 0 0 0 0 + -2.3280 0.9717 -0.9025 C 0 0 0 0 0 0 + -3.4518 1.7880 -1.1031 C 0 0 0 0 0 0 + -1.3172 -0.9554 -0.7797 N 0 0 0 0 0 0 + -0.4052 0.0549 -0.5375 C 0 0 0 0 0 0 + -1.0064 1.2371 -0.6064 N 0 0 0 0 0 0 + -3.4153 3.1604 -1.0297 N 0 0 0 0 0 0 + -5.9249 -0.6921 -1.7440 N 0 0 0 0 0 0 + 1.0194 -0.1613 -0.2393 C 0 0 0 0 0 0 + 1.6154 -1.4280 -0.3078 C 0 0 0 0 0 0 + 2.9738 -1.5808 -0.0260 C 0 0 0 0 0 0 + 3.7437 -0.4856 0.3775 C 0 0 0 0 0 0 + 3.1770 0.7948 0.4291 C 0 0 0 0 0 0 + 1.8188 0.9432 0.1227 C 0 0 0 0 0 0 + 4.0205 1.8140 0.7891 O 0 0 0 0 0 0 + 3.4701 3.1287 0.8401 C 0 0 0 0 0 0 + 5.0785 -0.6579 0.6592 O 0 0 0 0 0 0 + 5.2440 -0.9718 2.0465 C 0 0 0 0 0 0 + 3.5122 -2.8412 -0.0837 O 0 0 0 0 0 0 + 4.1149 -3.0569 -1.3650 C 0 0 0 0 0 0 + -1.1296 -1.9471 -0.7791 H 0 0 0 0 0 0 + -2.5470 3.6409 -0.8221 H 0 0 0 0 0 0 + -4.2574 3.6997 -1.1842 H 0 0 0 0 0 0 + -6.0278 -1.6938 -1.8105 H 0 0 0 0 0 0 + -6.7178 -0.0830 -1.8813 H 0 0 0 0 0 0 + 1.0443 -2.3092 -0.5884 H 0 0 0 0 0 0 + 1.3455 1.9219 0.1625 H 0 0 0 0 0 0 + 4.2718 3.8131 1.1337 H 0 0 0 0 0 0 + 2.6811 3.1954 1.5962 H 0 0 0 0 0 0 + 3.1077 3.4421 -0.1443 H 0 0 0 0 0 0 + 6.3155 -1.0838 2.2369 H 0 0 0 0 0 0 + 4.7534 -1.9176 2.3003 H 0 0 0 0 0 0 + 4.8681 -0.1642 2.6842 H 0 0 0 0 0 0 + 4.5100 -4.0770 -1.3798 H 0 0 0 0 0 0 + 4.9484 -2.3670 -1.5341 H 0 0 0 0 0 0 + 3.3751 -2.9665 -2.1681 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 22 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 30 1 0 0 0 + 18 19 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +44-3 + +> <Family> +O + +> <PC_uM> +59.400000 + +> <TG_uM> +2.200000 + +> <RL_uM> +13.000000 + +> <set> +1 + +$$$$ +44-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.5060 0.2938 -1.1144 N 0 0 0 0 0 0 + -4.4706 -1.0091 -1.4576 C 0 0 0 0 0 0 + -3.4085 -1.8240 -1.3712 N 0 0 0 0 0 0 + -2.3269 -1.1972 -0.8869 C 0 0 0 0 0 0 + -2.2263 0.1230 -0.4995 C 0 0 0 0 0 0 + -3.3908 0.8953 -0.6282 C 0 0 0 0 0 0 + -1.0873 -1.7263 -0.6725 N 0 0 0 0 0 0 + -0.2698 -0.7290 -0.1725 C 0 0 0 0 0 0 + -0.9504 0.4036 -0.0554 N 0 0 0 0 0 0 + -3.4596 2.2260 -0.2890 N 0 0 0 0 0 0 + -5.6257 -1.5483 -1.9377 N 0 0 0 0 0 0 + 1.1454 -0.9440 0.1628 C 0 0 0 0 0 0 + 1.5535 -2.1651 0.7214 C 0 0 0 0 0 0 + 2.8991 -2.4177 1.0211 C 0 0 0 0 0 0 + 3.8773 -1.4544 0.7689 C 0 0 0 0 0 0 + 3.4812 -0.2107 0.2462 C 0 0 0 0 0 0 + 2.1268 0.0405 -0.0539 C 0 0 0 0 0 0 + 4.3929 0.7695 -0.0807 O 0 0 0 0 0 0 + 5.1201 1.2426 1.0583 C 0 0 0 0 0 0 + 5.2189 -1.6432 0.9692 O 0 0 0 0 0 0 + 5.6354 -2.9024 1.4933 C 0 0 0 0 0 0 + 1.7830 1.2318 -0.6546 O 0 0 0 0 0 0 + 1.6116 2.2574 0.3305 C 0 0 0 0 0 0 + -0.8128 -2.6788 -0.8667 H 0 0 0 0 0 0 + -2.6446 2.7059 0.0756 H 0 0 0 0 0 0 + -4.3266 2.7350 -0.4038 H 0 0 0 0 0 0 + -5.6490 -2.5198 -2.2095 H 0 0 0 0 0 0 + -6.4487 -0.9702 -2.0227 H 0 0 0 0 0 0 + 0.8275 -2.9494 0.9354 H 0 0 0 0 0 0 + 3.1431 -3.3919 1.4373 H 0 0 0 0 0 0 + 5.3436 2.3008 0.8915 H 0 0 0 0 0 0 + 6.0720 0.7113 1.1459 H 0 0 0 0 0 0 + 4.5472 1.1622 1.9893 H 0 0 0 0 0 0 + 6.7243 -2.8752 1.5955 H 0 0 0 0 0 0 + 5.3848 -3.7168 0.8058 H 0 0 0 0 0 0 + 5.2116 -3.0733 2.4883 H 0 0 0 0 0 0 + 1.0137 3.0553 -0.1197 H 0 0 0 0 0 0 + 2.5805 2.6794 0.6122 H 0 0 0 0 0 0 + 1.0843 1.8991 1.2224 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +44-4 + +> <Family> +O + +> <PC_uM> +17.000000 + +> <TG_uM> +1.800000 + +> <RL_uM> +3.700000 + +> <set> +0 + +$$$$ +44-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.6222 1.0460 -1.1973 N 0 0 0 0 0 0 + -4.5463 -0.2260 -1.6359 C 0 0 0 0 0 0 + -3.4665 -1.0202 -1.5850 N 0 0 0 0 0 0 + -2.4119 -0.4065 -1.0297 C 0 0 0 0 0 0 + -2.3532 0.8825 -0.5411 C 0 0 0 0 0 0 + -3.5339 1.6347 -0.6400 C 0 0 0 0 0 0 + -1.1652 -0.9208 -0.8254 N 0 0 0 0 0 0 + -0.3863 0.0502 -0.2243 C 0 0 0 0 0 0 + -1.0955 1.1577 -0.0429 N 0 0 0 0 0 0 + -3.6446 2.9335 -0.2027 N 0 0 0 0 0 0 + -5.6760 -0.7543 -2.1837 N 0 0 0 0 0 0 + 1.0286 -0.1575 0.1339 C 0 0 0 0 0 0 + 1.4774 -1.3726 0.7051 C 0 0 0 0 0 0 + 2.8344 -1.5403 1.0335 C 0 0 0 0 0 0 + 3.7564 -0.5178 0.8005 C 0 0 0 0 0 0 + 3.3209 0.6813 0.2412 C 0 0 0 0 0 0 + 1.9713 0.8675 -0.0730 C 0 0 0 0 0 0 + 5.0981 -0.5672 1.0660 O 0 0 0 0 0 0 + 5.6039 -1.7744 1.6339 C 0 0 0 0 0 0 + 1.5968 2.0386 -0.6897 O 0 0 0 0 0 0 + 1.6490 3.1372 0.2274 C 0 0 0 0 0 0 + 0.5211 -2.3400 0.9145 O 0 0 0 0 0 0 + 0.9231 -3.5534 1.5478 C 0 0 0 0 0 0 + -0.8627 -1.8561 -1.0583 H 0 0 0 0 0 0 + -2.8507 3.4032 0.2176 H 0 0 0 0 0 0 + -4.5213 3.4291 -0.3004 H 0 0 0 0 0 0 + -5.6688 -1.7034 -2.5267 H 0 0 0 0 0 0 + -6.5122 -0.1923 -2.2425 H 0 0 0 0 0 0 + 3.1739 -2.4736 1.4678 H 0 0 0 0 0 0 + 4.0419 1.4697 0.0346 H 0 0 0 0 0 0 + 6.6807 -1.6471 1.7811 H 0 0 0 0 0 0 + 5.4571 -2.6198 0.9538 H 0 0 0 0 0 0 + 5.1530 -1.9671 2.6129 H 0 0 0 0 0 0 + 1.1161 3.9767 -0.2289 H 0 0 0 0 0 0 + 2.6839 3.4478 0.4026 H 0 0 0 0 0 0 + 1.1547 2.8959 1.1754 H 0 0 0 0 0 0 + 0.0331 -4.1805 1.6571 H 0 0 0 0 0 0 + 1.3213 -3.3625 2.5496 H 0 0 0 0 0 0 + 1.6410 -4.0997 0.9276 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 22 1 0 0 0 + 14 15 2 0 0 0 + 14 29 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 20 1 0 0 0 + 18 19 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +44-5 + +> <Family> +O + +> <PC_uM> +31.500000 + +> <TG_uM> +0.840000 + +> <RL_uM> +1.880000 + +> <set> +1 + +$$$$ +44-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 41 0 0 0 0 0 0 0 0999 V2000 + -4.3820 0.9484 -1.6831 N 0 0 0 0 0 0 + -4.5445 -0.2175 -1.0270 C 0 0 0 0 0 0 + -3.5794 -0.9358 -0.4338 N 0 0 0 0 0 0 + -2.3734 -0.3631 -0.5564 C 0 0 0 0 0 0 + -2.0684 0.8204 -1.1965 C 0 0 0 0 0 0 + -3.1460 1.4989 -1.7867 C 0 0 0 0 0 0 + -1.1829 -0.8243 -0.0736 N 0 0 0 0 0 0 + -0.1954 0.0780 -0.4228 C 0 0 0 0 0 0 + -0.7165 1.0856 -1.1106 N 0 0 0 0 0 0 + -3.0144 2.6892 -2.4623 N 0 0 0 0 0 0 + -5.8117 -0.7128 -0.9607 N 0 0 0 0 0 0 + 1.2174 -0.1003 -0.0632 C 0 0 0 0 0 0 + 1.7977 -1.3792 -0.1081 C 0 0 0 0 0 0 + 3.1465 -1.5652 0.2152 C 0 0 0 0 0 0 + 3.9259 -0.4897 0.6499 C 0 0 0 0 0 0 + 3.3726 0.7898 0.6703 C 0 0 0 0 0 0 + 2.0341 0.9849 0.3046 C 0 0 0 0 0 0 + 5.2416 -0.5785 1.0183 O 0 0 0 0 0 0 + 5.4834 -1.5705 2.0208 C 0 0 0 0 0 0 + 1.4989 2.2460 0.4152 O 0 0 0 0 0 0 + 1.9988 3.1010 -0.6190 C 0 0 0 0 0 0 + 3.6486 -2.8370 0.1252 O 0 0 0 0 0 0 + 4.2984 -3.0167 -1.1393 C 0 0 0 0 0 0 + -1.0530 -1.6711 0.4615 H 0 0 0 0 0 0 + -2.1052 3.1272 -2.5584 H 0 0 0 0 0 0 + -3.8267 3.1347 -2.8689 H 0 0 0 0 0 0 + -5.9838 -1.5831 -0.4796 H 0 0 0 0 0 0 + -6.5693 -0.2049 -1.3926 H 0 0 0 0 0 0 + 1.2126 -2.2423 -0.4208 H 0 0 0 0 0 0 + 3.9773 1.6318 0.9990 H 0 0 0 0 0 0 + 6.3533 -1.2481 2.6012 H 0 0 0 0 0 0 + 5.7320 -2.5277 1.5541 H 0 0 0 0 0 0 + 4.6408 -1.6818 2.7129 H 0 0 0 0 0 0 + 1.3827 4.0050 -0.6298 H 0 0 0 0 0 0 + 1.9247 2.6275 -1.6047 H 0 0 0 0 0 0 + 3.0321 3.3976 -0.4128 H 0 0 0 0 0 0 + 4.6590 -4.0486 -1.1843 H 0 0 0 0 0 0 + 5.1616 -2.3503 -1.2402 H 0 0 0 0 0 0 + 3.5979 -2.8639 -1.9677 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 22 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 30 1 0 0 0 + 17 20 1 0 0 0 + 18 19 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 20 21 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +44-6 + +> <Family> +O + +> <PC_uM> +22.000000 + +> <TG_uM> +1.500000 + +> <RL_uM> +7.000000 + +> <set> +0 + +$$$$ +44-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -3.9690 1.0228 -1.0808 N 0 0 0 0 0 0 + -4.0989 -0.1774 -0.4820 C 0 0 0 0 0 0 + -3.1085 -0.9142 0.0429 N 0 0 0 0 0 0 + -1.9128 -0.3220 -0.0871 C 0 0 0 0 0 0 + -1.6399 0.8965 -0.6740 C 0 0 0 0 0 0 + -2.7424 1.5923 -1.1939 C 0 0 0 0 0 0 + -0.7031 -0.7938 0.3336 N 0 0 0 0 0 0 + 0.2643 0.1357 -0.0002 C 0 0 0 0 0 0 + -0.2885 1.1722 -0.6171 N 0 0 0 0 0 0 + -2.6443 2.8174 -1.8104 N 0 0 0 0 0 0 + -5.3583 -0.6906 -0.4034 N 0 0 0 0 0 0 + 1.6900 -0.0464 0.3032 C 0 0 0 0 0 0 + 2.2777 -1.3190 0.1851 C 0 0 0 0 0 0 + 3.6355 -1.5275 0.4600 C 0 0 0 0 0 0 + 4.4241 -0.4537 0.8668 C 0 0 0 0 0 0 + 3.8610 0.8186 0.9902 C 0 0 0 0 0 0 + 2.5096 1.0253 0.6932 C 0 0 0 0 0 0 + 1.9718 2.2740 0.8872 O 0 0 0 0 0 0 + 2.4439 3.1909 -0.1060 C 0 0 0 0 0 0 + 4.0600 -2.8179 0.2971 O 0 0 0 0 0 0 + 5.4401 -3.0776 0.5513 C 0 0 0 0 0 0 + -0.5478 -1.6656 0.8195 H 0 0 0 0 0 0 + -1.7430 3.2701 -1.9123 H 0 0 0 0 0 0 + -3.4736 3.2741 -2.1673 H 0 0 0 0 0 0 + -5.5062 -1.5875 0.0349 H 0 0 0 0 0 0 + -6.1340 -0.1702 -0.7854 H 0 0 0 0 0 0 + 1.6800 -2.1699 -0.1399 H 0 0 0 0 0 0 + 5.4785 -0.5681 1.1034 H 0 0 0 0 0 0 + 4.4828 1.6433 1.3329 H 0 0 0 0 0 0 + 1.8176 4.0866 -0.0561 H 0 0 0 0 0 0 + 2.3577 2.7722 -1.1151 H 0 0 0 0 0 0 + 3.4771 3.4884 0.0993 H 0 0 0 0 0 0 + 5.6171 -4.1418 0.3688 H 0 0 0 0 0 0 + 5.6926 -2.8712 1.5965 H 0 0 0 0 0 0 + 6.0797 -2.5101 -0.1326 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 18 1 0 0 0 + 18 19 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +44-7 + +> <Family> +O + +> <PC_uM> +37.400000 + +> <TG_uM> +1.700000 + +> <RL_uM> +3.500000 + +> <set> +1 + +$$$$ +44-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.0232 1.2548 -1.4393 N 0 0 0 0 0 0 + -4.0695 -0.0888 -1.5313 C 0 0 0 0 0 0 + -3.0434 -0.9329 -1.3473 N 0 0 0 0 0 0 + -1.9057 -0.2900 -1.0479 C 0 0 0 0 0 0 + -1.7201 1.0706 -0.9224 C 0 0 0 0 0 0 + -2.8535 1.8710 -1.1337 C 0 0 0 0 0 0 + -0.6811 -0.8413 -0.8010 N 0 0 0 0 0 0 + 0.2114 0.1807 -0.5356 C 0 0 0 0 0 0 + -0.4077 1.3539 -0.6032 N 0 0 0 0 0 0 + -2.8396 3.2431 -1.0475 N 0 0 0 0 0 0 + -5.2755 -0.6410 -1.8413 N 0 0 0 0 0 0 + 1.6349 -0.0158 -0.2196 C 0 0 0 0 0 0 + 2.2473 -1.2767 -0.2581 C 0 0 0 0 0 0 + 3.6045 -1.4316 0.0459 C 0 0 0 0 0 0 + 4.3612 -0.3138 0.3936 C 0 0 0 0 0 0 + 3.7733 0.9541 0.4390 C 0 0 0 0 0 0 + 2.4187 1.0973 0.1318 C 0 0 0 0 0 0 + 4.0644 -2.7184 -0.0344 O 0 0 0 0 0 0 + 5.4441 -2.9290 0.2638 C 0 0 0 0 0 0 + 4.6256 1.9651 0.7946 O 0 0 0 0 0 0 + 4.0727 3.2783 0.8717 C 0 0 0 0 0 0 + -0.4773 -1.8298 -0.8094 H 0 0 0 0 0 0 + -1.9824 3.7350 -0.8218 H 0 0 0 0 0 0 + -3.6874 3.7707 -1.2109 H 0 0 0 0 0 0 + -5.3607 -1.6435 -1.9218 H 0 0 0 0 0 0 + -6.0752 -0.0431 -1.9877 H 0 0 0 0 0 0 + 1.6809 -2.1649 -0.5299 H 0 0 0 0 0 0 + 5.4173 -0.3963 0.6362 H 0 0 0 0 0 0 + 1.9416 2.0742 0.1595 H 0 0 0 0 0 0 + 5.6480 -3.9985 0.1552 H 0 0 0 0 0 0 + 5.6698 -2.6489 1.2979 H 0 0 0 0 0 0 + 6.0851 -2.3928 -0.4436 H 0 0 0 0 0 0 + 4.8742 3.9592 1.1739 H 0 0 0 0 0 0 + 3.2863 3.3302 1.6320 H 0 0 0 0 0 0 + 3.7049 3.6077 -0.1055 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 18 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +44-8 + +> <Family> +O + +> <PC_uM> +9.000000 + +> <TG_uM> +3.000000 + +> <RL_uM> +32.400000 + +> <set> +1 + +$$$$ +44-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.2748 0.5661 -1.3092 N 0 0 0 0 0 0 + -4.4283 -0.7604 -1.1277 C 0 0 0 0 0 0 + -3.4627 -1.6354 -0.8091 N 0 0 0 0 0 0 + -2.2665 -1.0441 -0.6782 C 0 0 0 0 0 0 + -1.9718 0.2942 -0.8336 C 0 0 0 0 0 0 + -3.0488 1.1296 -1.1676 C 0 0 0 0 0 0 + -1.0773 -1.6371 -0.3626 N 0 0 0 0 0 0 + -0.0992 -0.6609 -0.3295 C 0 0 0 0 0 0 + -0.6280 0.5232 -0.6170 N 0 0 0 0 0 0 + -2.9265 2.4858 -1.3577 N 0 0 0 0 0 0 + -5.6866 -1.2587 -1.2821 N 0 0 0 0 0 0 + 1.3162 -0.9106 -0.0211 C 0 0 0 0 0 0 + 1.8087 -2.1834 0.3021 C 0 0 0 0 0 0 + 3.1696 -2.3882 0.5822 C 0 0 0 0 0 0 + 4.0677 -1.3216 0.5518 C 0 0 0 0 0 0 + 3.5733 -0.0453 0.2542 C 0 0 0 0 0 0 + 2.2229 0.1579 -0.0468 C 0 0 0 0 0 0 + 4.4210 1.0339 0.1830 O 0 0 0 0 0 0 + 4.4985 1.6730 1.4627 C 0 0 0 0 0 0 + 5.4126 -1.4118 0.7926 O 0 0 0 0 0 0 + 5.9328 -2.7061 1.0896 C 0 0 0 0 0 0 + -0.9485 -2.6226 -0.1866 H 0 0 0 0 0 0 + -2.0254 2.9396 -1.2570 H 0 0 0 0 0 0 + -3.7384 3.0396 -1.5988 H 0 0 0 0 0 0 + -5.8528 -2.2458 -1.1529 H 0 0 0 0 0 0 + -6.4446 -0.6354 -1.5180 H 0 0 0 0 0 0 + 1.1521 -3.0505 0.3413 H 0 0 0 0 0 0 + 3.4868 -3.4011 0.8173 H 0 0 0 0 0 0 + 1.8807 1.1599 -0.3009 H 0 0 0 0 0 0 + 5.1822 2.5219 1.3703 H 0 0 0 0 0 0 + 4.9001 0.9933 2.2221 H 0 0 0 0 0 0 + 3.5199 2.0563 1.7718 H 0 0 0 0 0 0 + 7.0112 -2.6035 1.2437 H 0 0 0 0 0 0 + 5.7793 -3.3940 0.2517 H 0 0 0 0 0 0 + 5.4993 -3.1007 2.0143 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +44-9 + +> <Family> +O + +> <PC_uM> +12.000000 + +> <TG_uM> +14.200000 + +> <RL_uM> +52.300000 + +> <set> +0 + +$$$$ +44-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.6912 0.2215 -1.4556 N 0 0 0 0 0 0 + -4.8341 -0.9652 -0.8333 C 0 0 0 0 0 0 + -3.8535 -1.6957 -0.2820 N 0 0 0 0 0 0 + -2.6534 -1.1121 -0.4103 C 0 0 0 0 0 0 + -2.3677 0.0927 -1.0190 C 0 0 0 0 0 0 + -3.4605 0.7826 -1.5662 C 0 0 0 0 0 0 + -1.4509 -1.5807 0.0341 N 0 0 0 0 0 0 + -0.4751 -0.6625 -0.3066 C 0 0 0 0 0 0 + -1.0158 0.3632 -0.9517 N 0 0 0 0 0 0 + -3.3492 1.9941 -2.2068 N 0 0 0 0 0 0 + -6.0970 -1.4702 -0.7580 N 0 0 0 0 0 0 + 0.9457 -0.8441 0.0198 C 0 0 0 0 0 0 + 1.5256 -2.1221 -0.0409 C 0 0 0 0 0 0 + 2.8799 -2.3225 0.2625 C 0 0 0 0 0 0 + 3.6813 -1.2474 0.6400 C 0 0 0 0 0 0 + 3.1200 0.0291 0.7033 C 0 0 0 0 0 0 + 1.7720 0.2334 0.3792 C 0 0 0 0 0 0 + 5.0063 -1.3102 0.9724 O 0 0 0 0 0 0 + 5.6203 -2.5975 0.9249 C 0 0 0 0 0 0 + 1.2446 1.4949 0.5180 O 0 0 0 0 0 0 + 1.7217 2.3601 -0.5185 C 0 0 0 0 0 0 + -1.3056 -2.4428 0.5399 H 0 0 0 0 0 0 + -2.4448 2.4407 -2.3068 H 0 0 0 0 0 0 + -4.1720 2.4468 -2.5835 H 0 0 0 0 0 0 + -6.2548 -2.3567 -0.3022 H 0 0 0 0 0 0 + -6.8655 -0.9545 -1.1604 H 0 0 0 0 0 0 + 0.9349 -2.9877 -0.3393 H 0 0 0 0 0 0 + 3.2690 -3.3352 0.1941 H 0 0 0 0 0 0 + 3.7349 0.8690 1.0203 H 0 0 0 0 0 0 + 6.6680 -2.4770 1.2167 H 0 0 0 0 0 0 + 5.6010 -3.0048 -0.0913 H 0 0 0 0 0 0 + 5.1515 -3.2835 1.6380 H 0 0 0 0 0 0 + 1.1077 3.2654 -0.5048 H 0 0 0 0 0 0 + 1.6232 1.8978 -1.5073 H 0 0 0 0 0 0 + 2.7603 2.6523 -0.3337 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 29 1 0 0 0 + 17 20 1 0 0 0 + 18 19 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 21 33 1 0 0 0 + 21 34 1 0 0 0 + 21 35 1 0 0 0 +M END +> <Name> +44-10 + +> <Family> +O + +> <PC_uM> +14.000000 + +> <TG_uM> +2.400000 + +> <RL_uM> +0.900000 + +> <set> +0 + +$$$$ +44-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 29 0 0 0 0 0 0 0 0999 V2000 + -4.0267 0.4084 -0.9601 N 0 0 0 0 0 0 + -4.0894 -0.9282 -0.8001 C 0 0 0 0 0 0 + -3.0732 -1.7357 -0.4615 N 0 0 0 0 0 0 + -1.9274 -1.0622 -0.2862 C 0 0 0 0 0 0 + -1.7251 0.2957 -0.4167 C 0 0 0 0 0 0 + -2.8490 1.0564 -0.7742 C 0 0 0 0 0 0 + -0.7092 -1.5728 0.0599 N 0 0 0 0 0 0 + 0.1955 -0.5301 0.1316 C 0 0 0 0 0 0 + -0.4084 0.6173 -0.1558 N 0 0 0 0 0 0 + -2.8184 2.4202 -0.9454 N 0 0 0 0 0 0 + -5.3024 -1.5141 -1.0021 N 0 0 0 0 0 0 + 1.6164 -0.6822 0.4783 C 0 0 0 0 0 0 + 2.1986 -1.9292 0.7470 C 0 0 0 0 0 0 + 3.5565 -2.0316 1.0734 C 0 0 0 0 0 0 + 4.3549 -0.8889 1.1365 C 0 0 0 0 0 0 + 3.7904 0.3613 0.8712 C 0 0 0 0 0 0 + 2.4324 0.4596 0.5451 C 0 0 0 0 0 0 + 4.7146 1.8225 0.9294 Cl 0 0 0 0 0 0 + 6.0225 -1.0870 1.5449 Cl 0 0 0 0 0 0 + -0.5163 -2.5483 0.2326 H 0 0 0 0 0 0 + -1.9549 2.9352 -0.8149 H 0 0 0 0 0 0 + -3.6602 2.9184 -1.2044 H 0 0 0 0 0 0 + -5.3994 -2.5129 -0.8942 H 0 0 0 0 0 0 + -6.0952 -0.9448 -1.2588 H 0 0 0 0 0 0 + 1.6171 -2.8481 0.7091 H 0 0 0 0 0 0 + 3.9803 -3.0131 1.2766 H 0 0 0 0 0 0 + 2.0034 1.4396 0.3404 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 20 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 21 1 0 0 0 + 10 22 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 19 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 27 1 0 0 0 +M END +> <Name> +44-11 + +> <Family> +O + +> <PC_uM> +19.500000 + +> <TG_uM> +6.700000 + +> <RL_uM> +252.000000 + +> <set> +2 + +$$$$ +44-12 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 29 0 0 0 0 0 0 0 0999 V2000 + -3.6287 0.4113 -1.0081 N 0 0 0 0 0 0 + -3.7748 -0.7138 -0.2811 C 0 0 0 0 0 0 + -2.7962 -1.3950 0.3331 N 0 0 0 0 0 0 + -1.5942 -0.8300 0.1516 C 0 0 0 0 0 0 + -1.3046 0.3146 -0.5650 C 0 0 0 0 0 0 + -2.3964 0.9558 -1.1707 C 0 0 0 0 0 0 + -0.3932 -1.2625 0.6358 N 0 0 0 0 0 0 + 0.5783 -0.3824 0.2058 C 0 0 0 0 0 0 + 0.0489 0.5869 -0.5259 N 0 0 0 0 0 0 + -2.2819 2.1039 -1.9183 N 0 0 0 0 0 0 + -5.0394 -1.2053 -0.1592 N 0 0 0 0 0 0 + 1.9916 -0.5408 0.5452 C 0 0 0 0 0 0 + 2.8162 -1.4220 -0.1787 C 0 0 0 0 0 0 + 4.1699 -1.5683 0.1462 C 0 0 0 0 0 0 + 4.7217 -0.8380 1.1959 C 0 0 0 0 0 0 + 3.9209 0.0390 1.9235 C 0 0 0 0 0 0 + 2.5665 0.1883 1.6022 C 0 0 0 0 0 0 + 1.6411 1.2875 2.5729 Cl 0 0 0 0 0 0 + 2.2141 -2.3681 -1.5013 Cl 0 0 0 0 0 0 + -0.2452 -2.0818 1.2085 H 0 0 0 0 0 0 + -1.3757 2.5362 -2.0592 H 0 0 0 0 0 0 + -3.1035 2.5244 -2.3328 H 0 0 0 0 0 0 + -5.1995 -2.0461 0.3755 H 0 0 0 0 0 0 + -5.8068 -0.7252 -0.6053 H 0 0 0 0 0 0 + 4.8027 -2.2514 -0.4172 H 0 0 0 0 0 0 + 5.7745 -0.9529 1.4472 H 0 0 0 0 0 0 + 4.3597 0.6038 2.7439 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 20 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 21 1 0 0 0 + 10 22 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 19 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 18 1 0 0 0 +M END +> <Name> +44-12 + +> <Family> +O + +> <PC_uM> +11.000000 + +> <TG_uM> +11.000000 + +> <RL_uM> +11.000000 + +> <set> +1 + +$$$$ +44-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 36 38 0 0 0 0 0 0 0 0999 V2000 + -4.0319 1.0713 -1.2900 N 0 0 0 0 0 0 + -4.0247 -0.2759 -1.2569 C 0 0 0 0 0 0 + -2.9646 -1.0581 -1.0041 N 0 0 0 0 0 0 + -1.8526 -0.3457 -0.7735 C 0 0 0 0 0 0 + -1.7215 1.0270 -0.7747 C 0 0 0 0 0 0 + -2.8868 1.7590 -1.0510 C 0 0 0 0 0 0 + -0.6062 -0.8233 -0.4852 N 0 0 0 0 0 0 + 0.2453 0.2533 -0.3204 C 0 0 0 0 0 0 + -0.4205 1.3899 -0.4908 N 0 0 0 0 0 0 + -2.9282 3.1326 -1.0908 N 0 0 0 0 0 0 + -5.2091 -0.9021 -1.5034 N 0 0 0 0 0 0 + 1.6763 0.1445 0.0064 C 0 0 0 0 0 0 + 2.3582 -1.0816 0.0173 C 0 0 0 0 0 0 + 3.7193 -1.1328 0.3332 C 0 0 0 0 0 0 + 4.4127 0.0523 0.6421 C 0 0 0 0 0 0 + 3.7599 1.2857 0.6346 C 0 0 0 0 0 0 + 2.3954 1.3127 0.3150 C 0 0 0 0 0 0 + 4.2714 2.5255 0.9047 O 0 0 0 0 0 0 + 5.6552 2.6378 1.2192 C 0 0 0 0 0 0 + 5.7462 -0.0526 0.9485 O 0 0 0 0 0 0 + 4.4866 -2.2724 0.3754 O 0 0 0 0 0 0 + 3.8388 -3.5029 0.0550 C 0 0 0 0 0 0 + -0.3654 -1.7996 -0.3996 H 0 0 0 0 0 0 + -2.0908 3.6772 -0.9182 H 0 0 0 0 0 0 + -3.7974 3.6087 -1.2953 H 0 0 0 0 0 0 + -5.2547 -1.9102 -1.4873 H 0 0 0 0 0 0 + -6.0329 -0.3526 -1.6978 H 0 0 0 0 0 0 + 1.8223 -1.9927 -0.2277 H 0 0 0 0 0 0 + 1.8799 2.2737 0.3085 H 0 0 0 0 0 0 + 5.8696 3.6985 1.3833 H 0 0 0 0 0 0 + 6.2800 2.3059 0.3842 H 0 0 0 0 0 0 + 5.8931 2.1111 2.1485 H 0 0 0 0 0 0 + 5.9670 -1.0091 0.8865 H 0 0 0 0 0 0 + 4.5849 -4.2998 0.1290 H 0 0 0 0 0 0 + 3.4616 -3.4924 -0.9728 H 0 0 0 0 0 0 + 3.0408 -3.7247 0.7711 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 24 1 0 0 0 + 10 25 1 0 0 0 + 11 26 1 0 0 0 + 11 27 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 21 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 29 1 0 0 0 + 18 19 1 0 0 0 + 19 30 1 0 0 0 + 19 31 1 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 + 21 22 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 +M END +> <Name> +44-13 + +> <Family> +O + +> <PC_uM> +68.000000 + +> <TG_uM> +1.000000 + +> <RL_uM> +15.300000 + +> <set> +0 + +$$$$ +44-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 39 0 0 0 0 0 0 0 0999 V2000 + -4.4311 1.0929 -1.5649 N 0 0 0 0 0 0 + -4.5763 -0.1274 -1.0118 C 0 0 0 0 0 0 + -3.6057 -0.8672 -0.4549 N 0 0 0 0 0 0 + -2.4138 -0.2554 -0.4985 C 0 0 0 0 0 0 + -2.1272 0.9849 -1.0305 C 0 0 0 0 0 0 + -3.2090 1.6820 -1.5904 C 0 0 0 0 0 0 + -1.2220 -0.7241 -0.0250 N 0 0 0 0 0 0 + -0.2519 0.2281 -0.2769 C 0 0 0 0 0 0 + -0.7849 1.2771 -0.8869 N 0 0 0 0 0 0 + -3.0938 2.9271 -2.1616 N 0 0 0 0 0 0 + -5.8303 -0.6594 -1.0197 N 0 0 0 0 0 0 + 1.1611 0.0713 0.0908 C 0 0 0 0 0 0 + 1.7576 -1.2019 0.0696 C 0 0 0 0 0 0 + 3.1178 -1.3678 0.3700 C 0 0 0 0 0 0 + 3.9046 -0.2751 0.7514 C 0 0 0 0 0 0 + 3.3448 1.0000 0.7507 C 0 0 0 0 0 0 + 1.9874 1.1566 0.4283 C 0 0 0 0 0 0 + 5.2319 -0.3426 1.0791 O 0 0 0 0 0 0 + 5.5262 -1.3254 2.0764 C 0 0 0 0 0 0 + 3.6280 -2.6384 0.3031 O 0 0 0 0 0 0 + 4.2195 -2.8607 -0.9832 C 0 0 0 0 0 0 + 1.4521 2.5015 0.5068 N 0 3 0 0 0 0 + 1.8196 3.3173 -0.3581 O 0 0 0 0 0 0 + 0.7074 2.7694 1.4672 O 0 5 0 0 0 0 + -1.0837 -1.6093 0.4414 H 0 0 0 0 0 0 + -2.1949 3.3941 -2.1991 H 0 0 0 0 0 0 + -3.9079 3.3838 -2.5520 H 0 0 0 0 0 0 + -5.9892 -1.5710 -0.6169 H 0 0 0 0 0 0 + -6.5913 -0.1375 -1.4282 H 0 0 0 0 0 0 + 1.1809 -2.0812 -0.2127 H 0 0 0 0 0 0 + 3.9523 1.8610 1.0204 H 0 0 0 0 0 0 + 6.4065 -0.9820 2.6284 H 0 0 0 0 0 0 + 5.7813 -2.2784 1.6048 H 0 0 0 0 0 0 + 4.7084 -1.4521 2.7950 H 0 0 0 0 0 0 + 4.5967 -3.8874 -1.0029 H 0 0 0 0 0 0 + 5.0641 -2.1846 -1.1535 H 0 0 0 0 0 0 + 3.4772 -2.7548 -1.7820 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 26 1 0 0 0 + 10 27 1 0 0 0 + 11 28 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 30 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 19 32 1 0 0 0 + 19 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 +M CHG 2 22 1 24 -1 +M END +> <Name> +44-14 + +> <Family> +O + +> <PC_uM> +25.000000 + +> <TG_uM> +16.800000 + +> <RL_uM> +25.000000 + +> <set> +2 + +$$$$ +44-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -5.9895 0.7099 -1.2070 N 0 0 0 0 0 0 + -6.0153 -0.6348 -1.2898 C 0 0 0 0 0 0 + -4.9764 -1.4618 -1.0998 N 0 0 0 0 0 0 + -3.8489 -0.7994 -0.8040 C 0 0 0 0 0 0 + -3.6841 0.5647 -0.6874 C 0 0 0 0 0 0 + -4.8295 1.3462 -0.9049 C 0 0 0 0 0 0 + -2.6165 -1.3304 -0.5520 N 0 0 0 0 0 0 + -1.7405 -0.2935 -0.2900 C 0 0 0 0 0 0 + -2.3764 0.8702 -0.3687 N 0 0 0 0 0 0 + -4.8375 2.7188 -0.8270 N 0 0 0 0 0 0 + -7.2127 -1.2080 -1.5953 N 0 0 0 0 0 0 + -0.3169 -0.4706 0.0323 C 0 0 0 0 0 0 + 0.3060 -1.7244 0.0422 C 0 0 0 0 0 0 + 1.6673 -1.8498 0.3578 C 0 0 0 0 0 0 + 2.4529 -0.7300 0.6728 C 0 0 0 0 0 0 + 1.8238 0.5237 0.6592 C 0 0 0 0 0 0 + 0.4638 0.6506 0.3444 C 0 0 0 0 0 0 + 3.8843 -0.8662 1.0043 C 0 0 0 0 0 0 + 4.3310 -1.8361 1.9192 C 0 0 0 0 0 0 + 5.6875 -1.9662 2.2334 C 0 0 0 0 0 0 + 6.6252 -1.1277 1.6374 C 0 0 0 0 0 0 + 6.2074 -0.1594 0.7289 C 0 0 0 0 0 0 + 4.8505 -0.0306 0.4163 C 0 0 0 0 0 0 + -2.3967 -2.3154 -0.5545 H 0 0 0 0 0 0 + -3.9888 3.2261 -0.6030 H 0 0 0 0 0 0 + -5.6940 3.2316 -0.9923 H 0 0 0 0 0 0 + -7.2828 -2.2123 -1.6658 H 0 0 0 0 0 0 + -8.0224 -0.6241 -1.7438 H 0 0 0 0 0 0 + -0.2421 -2.6332 -0.1968 H 0 0 0 0 0 0 + 2.1115 -2.8452 0.3422 H 0 0 0 0 0 0 + 2.3846 1.4248 0.9061 H 0 0 0 0 0 0 + 0.0182 1.6451 0.3498 H 0 0 0 0 0 0 + 3.6186 -2.4996 2.4093 H 0 0 0 0 0 0 + 6.0090 -2.7231 2.9468 H 0 0 0 0 0 0 + 7.6813 -1.2289 1.8808 H 0 0 0 0 0 0 + 6.9371 0.4977 0.2588 H 0 0 0 0 0 0 + 4.5541 0.7293 -0.3065 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 32 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +44-15 + +> <Family> +O + +> <PC_uM> +605.000000 + +> <TG_uM> +32.900000 + +> <RL_uM> +30.100000 + +> <set> +0 + +$$$$ +44-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 26 28 0 0 0 0 0 0 0 0999 V2000 + -3.2172 0.4193 -0.6702 N 0 0 0 0 0 0 + -3.2681 -0.9225 -0.5554 C 0 0 0 0 0 0 + -2.2430 -1.7327 -0.2521 N 0 0 0 0 0 0 + -1.1012 -1.0561 -0.0624 C 0 0 0 0 0 0 + -0.9106 0.3070 -0.1480 C 0 0 0 0 0 0 + -2.0433 1.0703 -0.4710 C 0 0 0 0 0 0 + 0.1235 -1.5683 0.2574 N 0 0 0 0 0 0 + 1.0203 -0.5211 0.3586 C 0 0 0 0 0 0 + 0.4055 0.6304 0.1139 N 0 0 0 0 0 0 + -2.0250 2.4393 -0.5957 N 0 0 0 0 0 0 + -4.4780 -1.5109 -0.7681 N 0 0 0 0 0 0 + 2.4440 -0.6741 0.6900 C 0 0 0 0 0 0 + 3.0332 -1.9177 0.9344 C 0 0 0 0 0 0 + 4.3851 -1.9698 1.2409 C 0 0 0 0 0 0 + 5.1829 -0.8803 1.3202 N 0 0 0 0 0 0 + 4.5976 0.3146 1.0810 C 0 0 0 0 0 0 + 3.2562 0.4627 0.7680 C 0 0 0 0 0 0 + 0.3259 -2.5476 0.3943 H 0 0 0 0 0 0 + -1.1649 2.9569 -0.4536 H 0 0 0 0 0 0 + -2.8729 2.9391 -0.8309 H 0 0 0 0 0 0 + -4.5664 -2.5135 -0.6932 H 0 0 0 0 0 0 + -5.2774 -0.9396 -0.9987 H 0 0 0 0 0 0 + 2.4748 -2.8470 0.8939 H 0 0 0 0 0 0 + 4.8691 -2.9249 1.4356 H 0 0 0 0 0 0 + 5.2485 1.1838 1.1474 H 0 0 0 0 0 0 + 2.8558 1.4568 0.5884 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 18 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 19 1 0 0 0 + 10 20 1 0 0 0 + 11 21 1 0 0 0 + 11 22 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 14 15 2 0 0 0 + 14 24 1 0 0 0 + 15 16 1 0 0 0 + 16 17 2 0 0 0 + 16 25 1 0 0 0 + 17 26 1 0 0 0 +M END +> <Name> +44-16 + +> <Family> +O + +> <PC_uM> +18.000000 + +> <TG_uM> +20.000000 + +> <RL_uM> +18.000000 + +> <set> +1 + +$$$$ +44-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 36 0 0 0 0 0 0 0 0999 V2000 + -5.0009 0.4220 -0.9904 N 0 0 0 0 0 0 + -5.0629 -0.9181 -0.8627 C 0 0 0 0 0 0 + -4.0408 -1.7357 -0.5694 N 0 0 0 0 0 0 + -2.8894 -1.0689 -0.4053 C 0 0 0 0 0 0 + -2.6869 0.2915 -0.5064 C 0 0 0 0 0 0 + -3.8174 1.0630 -0.8170 C 0 0 0 0 0 0 + -1.6646 -1.5902 -0.1018 N 0 0 0 0 0 0 + -0.7554 -0.5515 -0.0254 C 0 0 0 0 0 0 + -1.3636 0.6039 -0.2695 N 0 0 0 0 0 0 + -3.7882 2.4307 -0.9543 N 0 0 0 0 0 0 + -6.2820 -1.4965 -1.0496 N 0 0 0 0 0 0 + 0.6731 -0.7175 0.2839 C 0 0 0 0 0 0 + 1.2553 -1.9716 0.5061 C 0 0 0 0 0 0 + 2.6197 -2.0878 0.7982 C 0 0 0 0 0 0 + 3.4382 -0.9528 0.8757 C 0 0 0 0 0 0 + 2.8694 0.3202 0.6543 C 0 0 0 0 0 0 + 1.4967 0.4187 0.3617 C 0 0 0 0 0 0 + 4.8081 -1.0545 1.1681 C 0 0 0 0 0 0 + 5.6076 0.0873 1.2411 C 0 0 0 0 0 0 + 5.0481 1.3428 1.0230 C 0 0 0 0 0 0 + 3.6878 1.4593 0.7314 C 0 0 0 0 0 0 + -1.4698 -2.5701 0.0419 H 0 0 0 0 0 0 + -2.9208 2.9410 -0.8316 H 0 0 0 0 0 0 + -4.6351 2.9367 -1.1796 H 0 0 0 0 0 0 + -6.3789 -2.4974 -0.9643 H 0 0 0 0 0 0 + -7.0795 -0.9194 -1.2718 H 0 0 0 0 0 0 + 0.6696 -2.8871 0.4578 H 0 0 0 0 0 0 + 3.0369 -3.0808 0.9649 H 0 0 0 0 0 0 + 1.0598 1.4034 0.1912 H 0 0 0 0 0 0 + 5.2647 -2.0284 1.3419 H 0 0 0 0 0 0 + 6.6682 -0.0051 1.4686 H 0 0 0 0 0 0 + 5.6703 2.2344 1.0795 H 0 0 0 0 0 0 + 3.2696 2.4515 0.5640 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 22 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 23 1 0 0 0 + 10 24 1 0 0 0 + 11 25 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 18 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 29 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 20 1 0 0 0 + 19 31 1 0 0 0 + 20 21 2 0 0 0 + 20 32 1 0 0 0 + 21 33 1 0 0 0 +M END +> <Name> +44-17 + +> <Family> +O + +> <PC_uM> +113.000000 + +> <TG_uM> +27.000000 + +> <RL_uM> +280.000000 + +> <set> +0 + +$$$$ +44-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -4.3738 -0.1353 -1.7409 N 0 0 0 0 0 0 + -4.5526 -1.1754 -0.9029 C 0 0 0 0 0 0 + -3.5981 -1.7984 -0.1958 N 0 0 0 0 0 0 + -2.3846 -1.2687 -0.4056 C 0 0 0 0 0 0 + -2.0627 -0.2102 -1.2309 C 0 0 0 0 0 0 + -3.1306 0.3753 -1.9287 C 0 0 0 0 0 0 + -1.2012 -1.6597 0.1507 N 0 0 0 0 0 0 + -0.2035 -0.8390 -0.3394 C 0 0 0 0 0 0 + -0.7070 0.0493 -1.1853 N 0 0 0 0 0 0 + -2.9826 1.4368 -2.7899 N 0 0 0 0 0 0 + -5.8262 -1.6373 -0.7614 N 0 0 0 0 0 0 + 1.2071 -0.9845 0.0486 C 0 0 0 0 0 0 + 1.7862 -2.2589 -0.0555 C 0 0 0 0 0 0 + 3.1212 -2.4733 0.2791 C 0 0 0 0 0 0 + 3.9109 -1.4153 0.7274 C 0 0 0 0 0 0 + 3.3572 -0.1139 0.8488 C 0 0 0 0 0 0 + 1.9925 0.1107 0.5088 C 0 0 0 0 0 0 + 4.1310 0.9783 1.3076 C 0 0 0 0 0 0 + 3.5967 2.2589 1.4418 C 0 0 0 0 0 0 + 2.2686 2.4819 1.1214 C 0 0 0 0 0 0 + 1.4807 1.4244 0.6643 C 0 0 0 0 0 0 + 5.2356 -1.5479 1.0748 O 0 0 0 0 0 0 + 5.8243 -2.8421 0.9617 C 0 0 0 0 0 0 + -1.0783 -2.4118 0.8138 H 0 0 0 0 0 0 + -2.0677 1.8421 -2.9527 H 0 0 0 0 0 0 + -3.7885 1.8200 -3.2668 H 0 0 0 0 0 0 + -6.0104 -2.4147 -0.1447 H 0 0 0 0 0 0 + -6.5763 -1.1985 -1.2746 H 0 0 0 0 0 0 + 1.2022 -3.1052 -0.4172 H 0 0 0 0 0 0 + 3.5095 -3.4825 0.1717 H 0 0 0 0 0 0 + 5.1792 0.8367 1.5728 H 0 0 0 0 0 0 + 4.2202 3.0763 1.7989 H 0 0 0 0 0 0 + 1.8387 3.4764 1.2253 H 0 0 0 0 0 0 + 0.4403 1.6458 0.4281 H 0 0 0 0 0 0 + 6.8696 -2.7594 1.2746 H 0 0 0 0 0 0 + 5.8141 -3.1897 -0.0764 H 0 0 0 0 0 0 + 5.3327 -3.5577 1.6286 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 12 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 21 1 0 0 0 + 18 19 2 0 0 0 + 18 31 1 0 0 0 + 19 20 1 0 0 0 + 19 32 1 0 0 0 + 20 21 2 0 0 0 + 20 33 1 0 0 0 + 21 34 1 0 0 0 + 22 23 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +44-18 + +> <Family> +O + +> <PC_uM> +13.000000 + +> <TG_uM> +13.000000 + +> <RL_uM> +13.000000 + +> <set> +2 + +$$$$ +44-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 42 46 0 0 0 0 0 0 0 0999 V2000 + -0.8855 1.5634 0.3767 N 0 0 0 0 0 0 + -0.0703 0.4516 0.3287 C 0 0 0 0 0 0 + -0.7664 -0.6527 0.5437 N 0 0 0 0 0 0 + -2.0566 -0.2337 0.7335 C 0 0 0 0 0 0 + -3.0991 -1.0412 0.9851 N 0 0 0 0 0 0 + -4.2529 -0.3880 1.1356 C 0 0 0 0 0 0 + -4.4295 0.9443 1.0568 N 0 0 0 0 0 0 + -3.3787 1.7497 0.8038 C 0 0 0 0 0 0 + -2.1577 1.1364 0.6372 C 0 0 0 0 0 0 + 1.4133 0.5682 0.0756 C 0 0 0 0 0 0 + 2.2139 0.2594 1.3545 C 0 0 0 0 0 0 + 3.5073 1.0429 1.4582 C 0 0 0 0 0 0 + 4.6477 0.4847 1.8887 C 0 0 0 0 0 0 + 4.7004 -0.8996 2.2859 C 0 0 0 0 0 0 + 3.6834 -1.7355 2.0317 C 0 0 0 0 0 0 + 2.4166 -1.2836 1.3382 C 0 0 0 0 0 0 + 2.2455 -1.7393 -0.1462 C 0 0 0 0 0 0 + 3.3859 -2.5454 -0.7296 C 0 0 0 0 0 0 + 4.2278 -2.0485 -1.6464 C 0 0 0 0 0 0 + 4.1029 -0.6952 -2.1227 C 0 0 0 0 0 0 + 3.0313 0.0527 -1.8247 C 0 0 0 0 0 0 + 1.8921 -0.4618 -0.9659 C 0 0 0 0 0 0 + -3.5732 3.1012 0.7284 N 0 0 0 0 0 0 + -5.3624 -1.1370 1.3955 N 0 0 0 0 0 0 + -0.5912 2.5236 0.2468 H 0 0 0 0 0 0 + 1.6088 1.5918 -0.2721 H 0 0 0 0 0 0 + 1.6281 0.5372 2.2426 H 0 0 0 0 0 0 + 3.4894 2.1010 1.2060 H 0 0 0 0 0 0 + 5.5591 1.0722 1.9737 H 0 0 0 0 0 0 + 5.6042 -1.2536 2.7766 H 0 0 0 0 0 0 + 3.7578 -2.7820 2.3187 H 0 0 0 0 0 0 + 1.5832 -1.7202 1.9081 H 0 0 0 0 0 0 + 1.3634 -2.3955 -0.1810 H 0 0 0 0 0 0 + 3.5167 -3.5650 -0.3738 H 0 0 0 0 0 0 + 5.0433 -2.6517 -2.0389 H 0 0 0 0 0 0 + 4.8966 -0.3049 -2.7559 H 0 0 0 0 0 0 + 2.9493 1.0569 -2.2352 H 0 0 0 0 0 0 + 1.0783 -0.6971 -1.6669 H 0 0 0 0 0 0 + -2.8218 3.7532 0.5432 H 0 0 0 0 0 0 + -4.5046 3.4764 0.8652 H 0 0 0 0 0 0 + -6.2541 -0.6799 1.5170 H 0 0 0 0 0 0 + -5.2852 -2.1409 1.4656 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 9 1 0 0 0 + 1 25 1 0 0 0 + 2 3 2 0 0 0 + 2 10 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 9 1 0 0 0 + 5 6 1 0 0 0 + 6 7 2 0 0 0 + 6 24 1 0 0 0 + 7 8 1 0 0 0 + 8 9 2 0 0 0 + 8 23 1 0 0 0 + 10 11 1 0 0 0 + 10 22 1 0 0 0 + 10 26 1 0 0 0 + 11 12 1 0 0 0 + 11 16 1 0 0 0 + 11 27 1 0 0 0 + 12 13 2 0 0 0 + 12 28 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 17 33 1 0 0 0 + 18 19 2 0 0 0 + 18 34 1 0 0 0 + 19 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 2 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 21 37 1 0 0 0 + 22 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 +M END +> <Name> +44-19 + +> <Family> +O + +> <PC_uM> +35.000000 + +> <TG_uM> +30.500000 + +> <RL_uM> +29.800000 + +> <set> +2 + +$$$$ +44-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 32 0 0 0 0 0 0 0 0999 V2000 + -3.4255 -0.1029 -2.6862 N 0 0 0 0 0 0 + -3.2305 -1.4333 -2.7760 C 0 0 0 0 0 0 + -2.0653 -2.0779 -2.6163 N 0 0 0 0 0 0 + -1.0551 -1.2398 -2.3438 C 0 0 0 0 0 0 + -1.1149 0.1353 -2.2238 C 0 0 0 0 0 0 + -2.3795 0.7163 -2.4093 C 0 0 0 0 0 0 + 0.2539 -1.5622 -2.1266 N 0 0 0 0 0 0 + 0.9406 -0.3922 -1.8774 C 0 0 0 0 0 0 + 0.1332 0.6563 -1.9379 N 0 0 0 0 0 0 + -2.6130 2.0688 -2.3258 N 0 0 0 0 0 0 + -4.3241 -2.1956 -3.0567 N 0 0 0 0 0 0 + 2.7605 -0.9785 -0.2507 C 0 0 0 0 0 0 + 2.5445 -0.2460 0.9263 C 0 0 0 0 0 0 + 2.8554 -0.7965 2.1709 C 0 0 0 0 0 0 + 3.3821 -2.0842 2.2524 C 0 0 0 0 0 0 + 3.5976 -2.8230 1.0903 C 0 0 0 0 0 0 + 3.2876 -2.2748 -0.1558 C 0 0 0 0 0 0 + 2.4114 -0.3847 -1.5980 C 0 0 0 0 0 0 + 0.6451 -2.4945 -2.1376 H 0 0 0 0 0 0 + -1.8542 2.7091 -2.1205 H 0 0 0 0 0 0 + -3.5462 2.4329 -2.4688 H 0 0 0 0 0 0 + -4.2287 -3.1973 -3.1340 H 0 0 0 0 0 0 + -5.2218 -1.7527 -3.1850 H 0 0 0 0 0 0 + 2.1294 0.7605 0.8777 H 0 0 0 0 0 0 + 2.6849 -0.2198 3.0784 H 0 0 0 0 0 0 + 3.6241 -2.5133 3.2233 H 0 0 0 0 0 0 + 4.0079 -3.8295 1.1542 H 0 0 0 0 0 0 + 3.4625 -2.8679 -1.0528 H 0 0 0 0 0 0 + 2.7864 0.6458 -1.6388 H 0 0 0 0 0 0 + 2.9366 -0.9247 -2.3960 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 19 1 0 0 0 + 8 9 2 0 0 0 + 8 18 1 0 0 0 + 10 20 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 18 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 14 15 2 0 0 0 + 14 25 1 0 0 0 + 15 16 1 0 0 0 + 15 26 1 0 0 0 + 16 17 2 0 0 0 + 16 27 1 0 0 0 + 17 28 1 0 0 0 + 18 29 1 0 0 0 + 18 30 1 0 0 0 +M END +> <Name> +44-20 + +> <Family> +O + +> <PC_uM> +9.800000 + +> <TG_uM> +0.500000 + +> <RL_uM> +1.600000 + +> <set> +2 + +$$$$ +44-21 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 46 0 0 0 0 0 0 0 0999 V2000 + -5.7000 -0.8335 -1.1608 N 0 0 0 0 0 0 + -5.6899 -2.1771 -1.0593 C 0 0 0 0 0 0 + -4.6082 -2.9529 -0.8963 N 0 0 0 0 0 0 + -3.4755 -2.2384 -0.8367 C 0 0 0 0 0 0 + -3.3434 -0.8658 -0.9237 C 0 0 0 0 0 0 + -4.5340 -0.1420 -1.0969 C 0 0 0 0 0 0 + -2.2046 -2.7130 -0.6768 N 0 0 0 0 0 0 + -1.3492 -1.6322 -0.6671 C 0 0 0 0 0 0 + -2.0162 -0.4944 -0.8174 N 0 0 0 0 0 0 + -4.5799 1.2281 -1.2052 N 0 0 0 0 0 0 + -6.8960 -2.8068 -1.1290 N 0 0 0 0 0 0 + 2.1989 -0.4409 -0.0197 C 0 0 0 0 0 0 + 3.0829 -1.5300 -0.0483 C 0 0 0 0 0 0 + 4.4548 -1.3612 0.1707 C 0 0 0 0 0 0 + 4.9487 -0.0703 0.4137 C 0 0 0 0 0 0 + 4.0876 1.0344 0.4794 C 0 0 0 0 0 0 + 2.7224 0.8345 0.2531 C 0 0 0 0 0 0 + 0.1357 -1.8115 -0.5023 C 0 0 0 0 0 0 + 0.8408 -0.5663 -0.2215 N 0 0 0 0 0 0 + 4.6707 2.2418 0.7673 O 0 0 0 0 0 0 + 3.8105 3.3754 0.8585 C 0 0 0 0 0 0 + 6.2934 0.1018 0.6634 O 0 0 0 0 0 0 + 6.9803 0.3897 -0.5601 C 0 0 0 0 0 0 + 5.3831 -2.3711 0.1707 O 0 0 0 0 0 0 + 4.9155 -3.6906 -0.1031 C 0 0 0 0 0 0 + -1.9434 -3.6853 -0.5798 H 0 0 0 0 0 0 + -3.7269 1.7748 -1.1684 H 0 0 0 0 0 0 + -5.4670 1.6974 -1.3342 H 0 0 0 0 0 0 + -6.9386 -3.8128 -1.0588 H 0 0 0 0 0 0 + -7.7377 -2.2632 -1.2482 H 0 0 0 0 0 0 + 2.6840 -2.5201 -0.2437 H 0 0 0 0 0 0 + 2.0270 1.6696 0.2875 H 0 0 0 0 0 0 + 0.5284 -2.2532 -1.4258 H 0 0 0 0 0 0 + 0.3092 -2.5193 0.3174 H 0 0 0 0 0 0 + 0.2517 0.2661 -0.2367 H 0 0 0 0 0 0 + 4.4299 4.2441 1.1011 H 0 0 0 0 0 0 + 3.0798 3.2515 1.6645 H 0 0 0 0 0 0 + 3.3190 3.5735 -0.0995 H 0 0 0 0 0 0 + 8.0449 0.4903 -0.3287 H 0 0 0 0 0 0 + 6.6367 1.3347 -0.9947 H 0 0 0 0 0 0 + 6.8655 -0.4255 -1.2826 H 0 0 0 0 0 0 + 5.7792 -4.3619 -0.0767 H 0 0 0 0 0 0 + 4.4762 -3.7525 -1.1042 H 0 0 0 0 0 0 + 4.2095 -4.0250 0.6640 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 18 1 0 0 0 + 10 27 1 0 0 0 + 10 28 1 0 0 0 + 11 29 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 19 1 0 0 0 + 13 14 1 0 0 0 + 13 31 1 0 0 0 + 14 15 2 0 0 0 + 14 24 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 2 0 0 0 + 16 20 1 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 +M END +> <Name> +44-21 + +> <Family> +O + +> <PC_uM> +34.000000 + +> <TG_uM> +34.000000 + +> <RL_uM> +34.000000 + +> <set> +1 + +$$$$ +44-22 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 40 42 0 0 0 0 0 0 0 0999 V2000 + -4.9493 -0.6441 -1.7454 N 0 0 0 0 0 0 + -5.0225 -1.9541 -1.4384 C 0 0 0 0 0 0 + -4.0136 -2.7272 -1.0101 N 0 0 0 0 0 0 + -2.8620 -2.0485 -0.9087 C 0 0 0 0 0 0 + -2.6478 -0.7128 -1.1900 C 0 0 0 0 0 0 + -3.7667 0.0119 -1.6307 C 0 0 0 0 0 0 + -1.6496 -2.5303 -0.5044 N 0 0 0 0 0 0 + -0.7455 -1.4906 -0.5526 C 0 0 0 0 0 0 + -1.3274 -0.3716 -0.9666 N 0 0 0 0 0 0 + -3.7273 1.3485 -1.9513 N 0 0 0 0 0 0 + -6.2399 -2.5493 -1.5775 N 0 0 0 0 0 0 + 2.8896 -0.4324 -0.1858 C 0 0 0 0 0 0 + 3.6328 -1.4831 0.3718 C 0 0 0 0 0 0 + 5.0075 -1.3666 0.6138 C 0 0 0 0 0 0 + 5.6580 -0.1793 0.2931 C 0 0 0 0 0 0 + 4.9419 0.8840 -0.2659 C 0 0 0 0 0 0 + 3.5690 0.7660 -0.5070 C 0 0 0 0 0 0 + 0.6946 -1.6909 -0.1658 C 0 0 0 0 0 0 + 1.5327 -0.5332 -0.4344 N 0 0 0 0 0 0 + 5.5890 -2.4773 1.1623 O 0 0 0 0 0 0 + 6.9904 -2.4073 1.4229 C 0 0 0 0 0 0 + 2.7859 1.7576 -1.0534 O 0 0 0 0 0 0 + 3.4300 2.9830 -1.3941 C 0 0 0 0 0 0 + -1.4547 -3.4817 -0.2226 H 0 0 0 0 0 0 + -2.8607 1.8690 -1.8746 H 0 0 0 0 0 0 + -4.5663 1.8213 -2.2615 H 0 0 0 0 0 0 + -6.3448 -3.5295 -1.3612 H 0 0 0 0 0 0 + -7.0273 -2.0061 -1.8990 H 0 0 0 0 0 0 + 3.1479 -2.4219 0.6314 H 0 0 0 0 0 0 + 6.7226 -0.0407 0.4623 H 0 0 0 0 0 0 + 5.4917 1.7914 -0.5008 H 0 0 0 0 0 0 + 1.0817 -2.5557 -0.7183 H 0 0 0 0 0 0 + 0.7288 -1.9262 0.9047 H 0 0 0 0 0 0 + 1.0574 0.2828 -0.8223 H 0 0 0 0 0 0 + 7.2963 -3.3648 1.8550 H 0 0 0 0 0 0 + 7.2158 -1.6237 2.1536 H 0 0 0 0 0 0 + 7.5556 -2.2627 0.4963 H 0 0 0 0 0 0 + 2.6712 3.6521 -1.8112 H 0 0 0 0 0 0 + 4.1940 2.8261 -2.1623 H 0 0 0 0 0 0 + 3.8493 3.4673 -0.5062 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 18 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 19 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 20 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 2 0 0 0 + 16 31 1 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 35 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 22 23 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 +M END +> <Name> +44-22 + +> <Family> +O + +> <PC_uM> +29.000000 + +> <TG_uM> +49.000000 + +> <RL_uM> +29.000000 + +> <set> +2 + +$$$$ +44-23 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -6.1167 -0.0783 -0.8841 N 0 0 0 0 0 0 + -5.9338 -1.3740 -1.2063 C 0 0 0 0 0 0 + -4.7897 -2.0656 -1.0976 N 0 0 0 0 0 0 + -3.7880 -1.3166 -0.6154 C 0 0 0 0 0 0 + -3.8377 0.0139 -0.2469 C 0 0 0 0 0 0 + -5.0803 0.6498 -0.3971 C 0 0 0 0 0 0 + -2.4997 -1.7058 -0.3829 N 0 0 0 0 0 0 + -1.8112 -0.6156 0.1083 C 0 0 0 0 0 0 + -2.6042 0.4419 0.2075 N 0 0 0 0 0 0 + -5.3016 1.9686 -0.0771 N 0 0 0 0 0 0 + -7.0171 -2.0444 -1.6887 N 0 0 0 0 0 0 + 2.2884 -0.4071 -0.2393 C 0 0 0 0 0 0 + 2.7726 -1.5542 0.3917 C 0 0 0 0 0 0 + 4.0450 -1.5578 0.9705 C 0 0 0 0 0 0 + 4.8583 -0.4160 0.9210 C 0 0 0 0 0 0 + 4.3796 0.7449 0.2714 C 0 0 0 0 0 0 + 3.0981 0.7321 -0.3069 C 0 0 0 0 0 0 + -0.3639 -0.7011 0.4716 C 0 0 0 0 0 0 + 0.6753 -0.3777 -1.0008 S 0 0 0 0 0 0 + 6.1374 -0.4028 1.5003 C 0 0 0 0 0 0 + 6.9350 0.7411 1.4408 C 0 0 0 0 0 0 + 6.4651 1.8841 0.8004 C 0 0 0 0 0 0 + 5.1960 1.8865 0.2186 C 0 0 0 0 0 0 + -2.1202 -2.6281 -0.5496 H 0 0 0 0 0 0 + -4.5489 2.5414 0.2880 H 0 0 0 0 0 0 + -6.2190 2.3755 -0.2058 H 0 0 0 0 0 0 + -6.9299 -3.0163 -1.9462 H 0 0 0 0 0 0 + -7.8979 -1.5623 -1.7896 H 0 0 0 0 0 0 + 2.1753 -2.4627 0.4366 H 0 0 0 0 0 0 + 4.3968 -2.4660 1.4592 H 0 0 0 0 0 0 + 2.7287 1.6253 -0.8100 H 0 0 0 0 0 0 + -0.1367 -1.6916 0.8789 H 0 0 0 0 0 0 + -0.1379 0.0447 1.2412 H 0 0 0 0 0 0 + 6.5238 -1.2877 2.0051 H 0 0 0 0 0 0 + 7.9245 0.7385 1.8950 H 0 0 0 0 0 0 + 7.0865 2.7768 0.7533 H 0 0 0 0 0 0 + 4.8479 2.7918 -0.2780 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 11 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 10 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 18 1 0 0 0 + 10 25 1 0 0 0 + 10 26 1 0 0 0 + 11 27 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 17 1 0 0 0 + 12 19 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 30 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 23 1 0 0 0 + 17 31 1 0 0 0 + 18 19 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 20 21 2 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 21 35 1 0 0 0 + 22 23 2 0 0 0 + 22 36 1 0 0 0 + 23 37 1 0 0 0 +M END +> <Name> +44-23 + +> <Family> +O + +> <PC_uM> +105.000000 + +> <TG_uM> +1.020000 + +> <RL_uM> +107.000000 + +> <set> +2 + +$$$$ +45-15a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.2485 -0.7785 -2.9313 N 0 0 0 0 0 0 + -4.6438 -1.8372 -2.2057 C 0 0 0 0 0 0 + -3.8884 -2.4635 -1.3008 N 0 0 0 0 0 0 + -2.6665 -1.9426 -1.1312 C 0 0 0 0 0 0 + -2.1687 -0.8486 -1.8121 C 0 0 0 0 0 0 + -3.0041 -0.2972 -2.7457 C 0 0 0 0 0 0 + -1.6384 -2.5269 -0.2062 C 0 0 0 0 0 0 + -0.6778 -1.3442 -0.0692 C 0 0 0 0 0 0 + -0.7468 -0.5694 -1.4096 C 0 0 0 0 0 0 + -0.3627 0.9082 -1.2454 C 0 0 0 0 0 0 + 1.0532 1.1081 -0.7468 C 0 0 0 0 0 0 + -2.6362 0.7778 -3.5342 N 0 0 0 0 0 0 + -5.9027 -2.3119 -2.4114 N 0 0 0 0 0 0 + 2.1410 0.8336 -1.5860 C 0 0 0 0 0 0 + 3.4416 1.0006 -1.1157 C 0 0 0 0 0 0 + 3.6700 1.4914 0.1743 C 0 0 0 0 0 0 + 2.5936 1.7527 1.0359 C 0 0 0 0 0 0 + 1.2893 1.5623 0.5644 C 0 0 0 0 0 0 + 2.9209 2.1851 2.2954 O 0 0 0 0 0 0 + 1.8452 2.4507 3.1929 C 0 0 0 0 0 0 + 4.9615 1.6504 0.6207 O 0 0 0 0 0 0 + 5.4205 2.9712 0.3124 C 0 0 0 0 0 0 + 4.4875 0.7422 -1.9638 O 0 0 0 0 0 0 + 4.8899 -0.6261 -1.8342 C 0 0 0 0 0 0 + -1.1525 -3.3840 -0.6831 H 0 0 0 0 0 0 + -2.0649 -2.8232 0.7557 H 0 0 0 0 0 0 + 0.3387 -1.6726 0.1721 H 0 0 0 0 0 0 + -1.0189 -0.7049 0.7575 H 0 0 0 0 0 0 + -0.0876 -1.0571 -2.1401 H 0 0 0 0 0 0 + -1.0716 1.4127 -0.5755 H 0 0 0 0 0 0 + -0.4433 1.4336 -2.2041 H 0 0 0 0 0 0 + -2.5334 1.6551 -3.0284 H 0 0 0 0 0 0 + -1.8080 0.6174 -4.1049 H 0 0 0 0 0 0 + -6.2272 -3.1096 -1.8854 H 0 0 0 0 0 0 + -6.5003 -1.8663 -3.0916 H 0 0 0 0 0 0 + 1.9768 0.4861 -2.6044 H 0 0 0 0 0 0 + 0.4294 1.7602 1.2003 H 0 0 0 0 0 0 + 2.2782 2.7769 4.1433 H 0 0 0 0 0 0 + 1.2610 1.5450 3.3860 H 0 0 0 0 0 0 + 1.2123 3.2620 2.8188 H 0 0 0 0 0 0 + 6.4404 3.0672 0.6964 H 0 0 0 0 0 0 + 4.8009 3.7315 0.8004 H 0 0 0 0 0 0 + 5.4481 3.1387 -0.7696 H 0 0 0 0 0 0 + 5.7318 -0.7915 -2.5129 H 0 0 0 0 0 0 + 4.0801 -1.3043 -2.1251 H 0 0 0 0 0 0 + 5.2260 -0.8466 -0.8152 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 12 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 1 0 0 0 + 8 27 1 0 0 0 + 8 28 1 0 0 0 + 9 10 1 0 0 0 + 9 29 1 0 0 0 + 10 11 1 0 0 0 + 10 30 1 0 0 0 + 10 31 1 0 0 0 + 11 14 2 0 0 0 + 11 18 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 1 0 0 0 + 14 36 1 0 0 0 + 15 16 2 0 0 0 + 15 23 1 0 0 0 + 16 17 1 0 0 0 + 16 21 1 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 20 40 1 0 0 0 + 21 22 1 0 0 0 + 22 41 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 23 24 1 0 0 0 + 24 44 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 +M END +> <Name> +45-15a + +> <Family> +P + +> <PC_uM> +>32 + +> <TG_uM> +21.000000 + +> <RL_uM> +69.000000 + +> <set> +2 + +$$$$ +45-15b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -2.6388 -2.2136 -3.9495 N 0 0 0 0 0 0 + -2.8097 -3.5455 -3.9355 C 0 0 0 0 0 0 + -1.9190 -4.4216 -3.4655 N 0 0 0 0 0 0 + -0.8036 -3.8752 -2.9649 C 0 0 0 0 0 0 + -0.5354 -2.5209 -2.9153 C 0 0 0 0 0 0 + -1.4938 -1.7048 -3.4537 C 0 0 0 0 0 0 + 0.3473 -4.6818 -2.4372 C 0 0 0 0 0 0 + 1.0886 -3.6179 -1.6255 C 0 0 0 0 0 0 + 0.8285 -2.2671 -2.3352 C 0 0 0 0 0 0 + 2.4689 0.2621 0.1257 C 0 0 0 0 0 0 + -1.3542 -0.3295 -3.5143 N 0 0 0 0 0 0 + -3.9713 -4.0411 -4.4428 N 0 0 0 0 0 0 + 3.0687 1.4100 -0.4066 C 0 0 0 0 0 0 + 3.1733 2.5620 0.3700 C 0 0 0 0 0 0 + 2.7226 2.5659 1.6947 C 0 0 0 0 0 0 + 2.0912 1.4348 2.2343 C 0 0 0 0 0 0 + 1.9725 0.2867 1.4427 C 0 0 0 0 0 0 + 1.6379 1.5540 3.5228 O 0 0 0 0 0 0 + 0.9661 0.4280 4.0834 C 0 0 0 0 0 0 + 2.8350 3.7131 2.4457 O 0 0 0 0 0 0 + 4.0907 3.7182 3.1341 C 0 0 0 0 0 0 + 3.7865 3.6671 -0.1619 O 0 0 0 0 0 0 + 2.8228 4.4724 -0.8499 C 0 0 0 0 0 0 + 0.9539 -1.0704 -1.3843 C 0 0 0 0 0 0 + 2.3316 -0.9856 -0.7168 C 0 0 0 0 0 0 + 0.9577 -5.0483 -3.2686 H 0 0 0 0 0 0 + 0.0186 -5.5179 -1.8146 H 0 0 0 0 0 0 + 2.1562 -3.8455 -1.5391 H 0 0 0 0 0 0 + 0.6760 -3.5955 -0.6067 H 0 0 0 0 0 0 + 1.5363 -2.1538 -3.1672 H 0 0 0 0 0 0 + -1.3651 0.1298 -2.6059 H 0 0 0 0 0 0 + -0.5372 -0.0165 -4.0358 H 0 0 0 0 0 0 + -4.1280 -5.0381 -4.4477 H 0 0 0 0 0 0 + -4.6673 -3.4089 -4.8089 H 0 0 0 0 0 0 + 3.4513 1.4093 -1.4255 H 0 0 0 0 0 0 + 1.4972 -0.6139 1.8250 H 0 0 0 0 0 0 + 0.6590 0.6960 5.0990 H 0 0 0 0 0 0 + 1.6369 -0.4343 4.1546 H 0 0 0 0 0 0 + 0.0623 0.1852 3.5149 H 0 0 0 0 0 0 + 4.1356 4.6297 3.7375 H 0 0 0 0 0 0 + 4.9290 3.7359 2.4294 H 0 0 0 0 0 0 + 4.1781 2.8596 3.8089 H 0 0 0 0 0 0 + 3.3372 5.3642 -1.2202 H 0 0 0 0 0 0 + 2.0220 4.7968 -0.1762 H 0 0 0 0 0 0 + 2.4059 3.9378 -1.7104 H 0 0 0 0 0 0 + 0.1696 -1.1152 -0.6168 H 0 0 0 0 0 0 + 0.7808 -0.1429 -1.9425 H 0 0 0 0 0 0 + 2.5106 -1.8593 -0.0789 H 0 0 0 0 0 0 + 3.1201 -1.0004 -1.4800 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 1 0 0 0 + 8 28 1 0 0 0 + 8 29 1 0 0 0 + 9 24 1 0 0 0 + 9 30 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 10 25 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 13 14 1 0 0 0 + 13 35 1 0 0 0 + 14 15 2 0 0 0 + 14 22 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 36 1 0 0 0 + 18 19 1 0 0 0 + 19 37 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 22 23 1 0 0 0 + 23 43 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 24 25 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 +M END +> <Name> +45-15b + +> <Family> +P + +> <PC_uM> +1.800000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.510000 + +> <set> +1 + +$$$$ +45-15c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 52 54 0 0 0 0 0 0 0 0999 V2000 + -2.7078 -3.3237 -0.5990 N 0 0 0 0 0 0 + -2.6813 -4.6615 -0.4824 C 0 0 0 0 0 0 + -1.5732 -5.3905 -0.3300 N 0 0 0 0 0 0 + -0.4390 -4.6809 -0.2640 C 0 0 0 0 0 0 + -0.3580 -3.3055 -0.3518 C 0 0 0 0 0 0 + -1.5411 -2.6524 -0.5663 C 0 0 0 0 0 0 + 0.9217 -5.3023 -0.1437 C 0 0 0 0 0 0 + 1.7416 -4.1031 0.3369 C 0 0 0 0 0 0 + 1.0691 -2.8415 -0.2571 C 0 0 0 0 0 0 + 2.5534 1.2939 1.0375 C 0 0 0 0 0 0 + -1.6250 -1.2879 -0.7155 N 0 0 0 0 0 0 + -3.8695 -5.3240 -0.5313 N 0 0 0 0 0 0 + 1.2714 1.7921 1.3302 C 0 0 0 0 0 0 + 0.8198 2.9904 0.7676 C 0 0 0 0 0 0 + 1.6786 3.7091 -0.0800 C 0 0 0 0 0 0 + 2.9393 3.1975 -0.4121 C 0 0 0 0 0 0 + 3.3826 2.0066 0.1620 C 0 0 0 0 0 0 + 3.8192 3.8474 -1.2385 O 0 0 0 0 0 0 + 3.3368 3.8982 -2.5852 C 0 0 0 0 0 0 + 1.2525 4.9003 -0.6197 O 0 0 0 0 0 0 + 1.6579 5.9850 0.2228 C 0 0 0 0 0 0 + -0.4159 3.5437 0.9884 O 0 0 0 0 0 0 + -1.3542 2.7591 1.7224 C 0 0 0 0 0 0 + 3.0250 -0.0075 1.6436 C 0 0 0 0 0 0 + 1.3072 -1.5958 0.6073 C 0 0 0 0 0 0 + 2.7917 -1.2299 0.7455 C 0 0 0 0 0 0 + 1.2604 -5.6495 -1.1250 H 0 0 0 0 0 0 + 0.9408 -6.1267 0.5738 H 0 0 0 0 0 0 + 2.7939 -4.1894 0.0460 H 0 0 0 0 0 0 + 1.7094 -4.0688 1.4354 H 0 0 0 0 0 0 + 1.4439 -2.6715 -1.2746 H 0 0 0 0 0 0 + -0.8998 -0.8169 -1.2454 H 0 0 0 0 0 0 + -2.5607 -0.9243 -0.8665 H 0 0 0 0 0 0 + -3.8837 -6.3297 -0.4500 H 0 0 0 0 0 0 + -4.7271 -4.8049 -0.6463 H 0 0 0 0 0 0 + 0.6421 1.2157 2.0044 H 0 0 0 0 0 0 + 4.3752 1.6297 -0.0795 H 0 0 0 0 0 0 + 4.2036 4.0130 -3.2432 H 0 0 0 0 0 0 + 2.6913 4.7695 -2.7283 H 0 0 0 0 0 0 + 2.8133 2.9796 -2.8741 H 0 0 0 0 0 0 + 1.2905 6.9116 -0.2279 H 0 0 0 0 0 0 + 2.7493 6.0487 0.2885 H 0 0 0 0 0 0 + 1.2203 5.8961 1.2230 H 0 0 0 0 0 0 + -2.3034 3.3033 1.7374 H 0 0 0 0 0 0 + -1.0274 2.6296 2.7591 H 0 0 0 0 0 0 + -1.5307 1.7941 1.2357 H 0 0 0 0 0 0 + 2.5459 -0.1587 2.6191 H 0 0 0 0 0 0 + 4.0989 0.0779 1.8547 H 0 0 0 0 0 0 + 0.8711 -1.7421 1.6039 H 0 0 0 0 0 0 + 0.7814 -0.7482 0.1598 H 0 0 0 0 0 0 + 3.3339 -2.0733 1.1886 H 0 0 0 0 0 0 + 3.2229 -1.0589 -0.2483 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 9 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 8 30 1 0 0 0 + 9 25 1 0 0 0 + 9 31 1 0 0 0 + 10 13 2 0 0 0 + 10 17 1 0 0 0 + 10 24 1 0 0 0 + 11 32 1 0 0 0 + 11 33 1 0 0 0 + 12 34 1 0 0 0 + 12 35 1 0 0 0 + 13 14 1 0 0 0 + 13 36 1 0 0 0 + 14 15 2 0 0 0 + 14 22 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 17 2 0 0 0 + 16 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 23 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 24 26 1 0 0 0 + 24 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 +M END +> <Name> +45-15c + +> <Family> +P + +> <PC_uM> +1.300000 + +> <TG_uM> +0.140000 + +> <RL_uM> +0.220000 + +> <set> +0 + +$$$$ +46-117496 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -2.3000 -2.4681 3.8447 N 0 0 0 0 0 0 + -1.9284 -3.5434 3.1458 C 0 0 0 0 0 0 + -0.7729 -3.6496 2.4906 N 0 0 0 0 0 0 + 0.0498 -2.5827 2.5505 C 0 0 0 0 0 0 + -0.2382 -1.4184 3.2371 C 0 0 0 0 0 0 + -1.4593 -1.4175 3.8873 C 0 0 0 0 0 0 + 0.7391 -0.2751 3.2488 C 0 0 0 0 0 0 + 0.9256 0.3871 1.8988 C 0 0 0 0 0 0 + -0.1016 1.1550 1.3290 C 0 0 0 0 0 0 + 0.0431 1.7576 0.0673 C 0 0 0 0 0 0 + 1.2614 1.6089 -0.6361 C 0 0 0 0 0 0 + 2.2983 0.8593 -0.0447 C 0 0 0 0 0 0 + 2.1219 0.2376 1.1959 C 0 0 0 0 0 0 + -1.8921 -0.3333 4.6388 N 0 0 0 0 0 0 + -2.7825 -4.6015 3.0995 N 0 0 0 0 0 0 + 3.5296 0.6992 -0.6305 O 0 0 0 0 0 0 + 4.4330 1.7115 -0.1685 C 0 0 0 0 0 0 + 1.4487 2.2077 -1.9228 N 0 0 0 0 0 0 + -0.9843 2.4215 -0.5539 O 0 0 0 0 0 0 + -2.1989 2.6203 0.1659 C 0 0 0 0 0 0 + 2.2016 1.7008 -2.9699 C 0 0 0 0 0 0 + 2.1511 2.5669 -4.0398 C 0 0 0 0 0 0 + 1.3455 3.6553 -3.6541 C 0 0 0 0 0 0 + 0.9300 3.4148 -2.3629 C 0 0 0 0 0 0 + 0.9868 -2.6973 2.0085 H 0 0 0 0 0 0 + 1.7025 -0.6505 3.6204 H 0 0 0 0 0 0 + 0.4478 0.4988 3.9693 H 0 0 0 0 0 0 + -1.0282 1.2486 1.8900 H 0 0 0 0 0 0 + 2.9352 -0.3510 1.6187 H 0 0 0 0 0 0 + -1.3142 -0.1344 5.4540 H 0 0 0 0 0 0 + -2.0225 0.5242 4.1065 H 0 0 0 0 0 0 + -2.5303 -5.4256 2.5743 H 0 0 0 0 0 0 + -3.6669 -4.5506 3.5829 H 0 0 0 0 0 0 + 4.6419 1.5926 0.9000 H 0 0 0 0 0 0 + 4.0468 2.7161 -0.3725 H 0 0 0 0 0 0 + 5.3736 1.5915 -0.7142 H 0 0 0 0 0 0 + -2.8661 3.2133 -0.4671 H 0 0 0 0 0 0 + -2.0245 3.1860 1.0869 H 0 0 0 0 0 0 + -2.6947 1.6656 0.3687 H 0 0 0 0 0 0 + 2.6888 0.7381 -2.8872 H 0 0 0 0 0 0 + 2.6404 2.4208 -4.9960 H 0 0 0 0 0 0 + 1.0974 4.5289 -4.2463 H 0 0 0 0 0 0 + 0.3330 4.0353 -1.7076 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 25 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 2 0 0 0 + 10 19 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 21 1 0 0 0 + 18 24 1 0 0 0 + 19 20 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 2 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +46-117496 + +> <Family> +Q + +> <PC_uM> +12.800000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +0 + +$$$$ +46-125279 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 49 0 0 0 0 0 0 0 0999 V2000 + -2.0012 -1.8179 4.4935 N 0 0 0 0 0 0 + -2.6360 -2.8835 3.9986 C 0 0 0 0 0 0 + -2.1427 -3.6761 3.0473 N 0 0 0 0 0 0 + -0.9230 -3.3525 2.5709 C 0 0 0 0 0 0 + -0.1821 -2.2724 3.0086 C 0 0 0 0 0 0 + -0.7853 -1.5185 3.9998 C 0 0 0 0 0 0 + 1.1671 -1.9754 2.4138 C 0 0 0 0 0 0 + 1.1791 -0.8224 1.4332 C 0 0 0 0 0 0 + 0.4192 -0.8556 0.2628 C 0 0 0 0 0 0 + 0.4411 0.2141 -0.6567 C 0 0 0 0 0 0 + 1.2751 1.3505 -0.4780 C 0 0 0 0 0 0 + 2.0030 1.3611 0.7417 C 0 0 0 0 0 0 + 1.9765 0.2964 1.6607 C 0 0 0 0 0 0 + -0.1645 -0.4052 4.5520 N 0 0 0 0 0 0 + -3.8656 -3.1827 4.4981 N 0 0 0 0 0 0 + 2.8130 2.4264 1.0783 O 0 0 0 0 0 0 + 2.1645 3.2460 2.0602 C 0 0 0 0 0 0 + 1.3719 2.3735 -1.4099 N 0 0 0 0 0 0 + -0.3000 0.0911 -1.8131 O 0 0 0 0 0 0 + -1.6776 -0.2144 -1.5717 C 0 0 0 0 0 0 + 0.4408 2.5996 -2.5220 C 0 0 0 0 0 0 + 0.8629 3.9514 -3.0919 C 0 0 0 0 0 0 + 2.3634 3.9469 -2.8719 C 0 0 0 0 0 0 + 2.4960 3.3168 -1.4879 C 0 0 0 0 0 0 + -0.5453 -4.0143 1.7939 H 0 0 0 0 0 0 + 1.5598 -2.8628 1.8989 H 0 0 0 0 0 0 + 1.8780 -1.7918 3.2303 H 0 0 0 0 0 0 + -0.1782 -1.7390 0.0454 H 0 0 0 0 0 0 + 2.5916 0.3517 2.5580 H 0 0 0 0 0 0 + 0.7057 -0.6132 5.0386 H 0 0 0 0 0 0 + -0.0008 0.3464 3.8852 H 0 0 0 0 0 0 + -4.3681 -3.9838 4.1456 H 0 0 0 0 0 0 + -4.2675 -2.5981 5.2161 H 0 0 0 0 0 0 + 2.7350 4.1754 2.1452 H 0 0 0 0 0 0 + 2.1650 2.7557 3.0388 H 0 0 0 0 0 0 + 1.1424 3.5008 1.7582 H 0 0 0 0 0 0 + -2.2461 0.1118 -2.4477 H 0 0 0 0 0 0 + -2.0709 0.3170 -0.6978 H 0 0 0 0 0 0 + -1.8171 -1.2943 -1.4650 H 0 0 0 0 0 0 + -0.6022 2.6377 -2.1920 H 0 0 0 0 0 0 + 0.5659 1.8290 -3.2911 H 0 0 0 0 0 0 + 0.4005 4.7648 -2.5201 H 0 0 0 0 0 0 + 0.5863 4.0698 -4.1431 H 0 0 0 0 0 0 + 2.8073 4.9452 -2.9208 H 0 0 0 0 0 0 + 2.8521 3.3152 -3.6236 H 0 0 0 0 0 0 + 3.4680 2.8219 -1.3929 H 0 0 0 0 0 0 + 2.3927 4.0947 -0.7241 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 25 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 2 0 0 0 + 10 19 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 21 1 0 0 0 + 18 24 1 0 0 0 + 19 20 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 1 0 0 0 + 21 40 1 0 0 0 + 21 41 1 0 0 0 + 22 23 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 23 24 1 0 0 0 + 23 44 1 0 0 0 + 23 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 +M END +> <Name> +46-125279 + +> <Family> +Q + +> <PC_uM> +50.200000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +46-134670 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 37 0 0 0 0 0 0 0 0999 V2000 + -4.4818 0.9677 -0.4492 N 0 0 0 0 0 0 + -4.7257 0.5132 0.7826 C 0 0 0 0 0 0 + -3.9028 0.6724 1.8183 N 0 0 0 0 0 0 + -2.7525 1.3309 1.5708 C 0 0 0 0 0 0 + -2.4021 1.8446 0.3369 C 0 0 0 0 0 0 + -3.3363 1.6413 -0.6614 C 0 0 0 0 0 0 + -1.0774 2.5286 0.1465 C 0 0 0 0 0 0 + 0.0847 1.5662 0.0325 C 0 0 0 0 0 0 + 0.3249 0.8762 -1.1604 C 0 0 0 0 0 0 + 1.3868 -0.0334 -1.2702 C 0 0 0 0 0 0 + 2.2320 -0.2739 -0.1706 C 0 0 0 0 0 0 + 1.9909 0.4184 1.0314 C 0 0 0 0 0 0 + 0.9274 1.3288 1.1233 C 0 0 0 0 0 0 + -3.1316 2.0535 -1.9619 N 0 0 0 0 0 0 + -5.8895 -0.1585 0.9969 N 0 0 0 0 0 0 + 2.8561 0.1302 2.5074 Cl 0 0 0 0 0 0 + 3.3033 -1.2003 -0.2690 N 0 0 0 0 0 0 + 1.6373 -0.7047 -2.8502 Cl 0 0 0 0 0 0 + 3.2317 -2.4866 -0.7705 C 0 0 0 0 0 0 + 4.4750 -3.0751 -0.6882 C 0 0 0 0 0 0 + 5.3500 -2.1236 -0.1235 C 0 0 0 0 0 0 + 4.6113 -0.9868 0.1233 C 0 0 0 0 0 0 + -2.0910 1.4333 2.4291 H 0 0 0 0 0 0 + -0.9101 3.2149 0.9882 H 0 0 0 0 0 0 + -1.0833 3.1828 -0.7333 H 0 0 0 0 0 0 + -0.3167 1.0612 -2.0218 H 0 0 0 0 0 0 + 0.7431 1.8452 2.0652 H 0 0 0 0 0 0 + -2.6971 2.9541 -2.1296 H 0 0 0 0 0 0 + -3.8880 1.8324 -2.6031 H 0 0 0 0 0 0 + -6.0946 -0.5227 1.9153 H 0 0 0 0 0 0 + -6.5306 -0.3034 0.2312 H 0 0 0 0 0 0 + 2.2899 -2.8958 -1.1146 H 0 0 0 0 0 0 + 4.7193 -4.0848 -0.9977 H 0 0 0 0 0 0 + 6.4076 -2.2477 0.0793 H 0 0 0 0 0 0 + 4.9217 -0.0283 0.5201 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 23 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 26 1 0 0 0 + 10 11 2 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 11 17 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 27 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 17 19 1 0 0 0 + 17 22 1 0 0 0 + 19 20 2 0 0 0 + 19 32 1 0 0 0 + 20 21 1 0 0 0 + 20 33 1 0 0 0 + 21 22 2 0 0 0 + 21 34 1 0 0 0 + 22 35 1 0 0 0 +M END +> <Name> +46-134670 + +> <Family> +Q + +> <PC_uM> +6.400000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +46-135705 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -1.7565 -1.4696 4.5226 N 0 0 0 0 0 0 + -2.3446 -2.5727 4.0530 C 0 0 0 0 0 0 + -1.8261 -3.3571 3.1080 N 0 0 0 0 0 0 + -0.6278 -2.9852 2.6144 C 0 0 0 0 0 0 + 0.0669 -1.8643 3.0262 C 0 0 0 0 0 0 + -0.5615 -1.1212 4.0090 C 0 0 0 0 0 0 + 1.3991 -1.5256 2.4182 C 0 0 0 0 0 0 + 1.3548 -0.4285 1.3757 C 0 0 0 0 0 0 + 0.6839 -0.6156 0.1628 C 0 0 0 0 0 0 + 0.6391 0.3955 -0.8136 C 0 0 0 0 0 0 + 1.3205 1.6142 -0.5854 C 0 0 0 0 0 0 + 2.0154 1.8078 0.6310 C 0 0 0 0 0 0 + 2.0095 0.7875 1.5979 C 0 0 0 0 0 0 + 0.0079 0.0327 4.5325 N 0 0 0 0 0 0 + -3.5525 -2.9230 4.5729 N 0 0 0 0 0 0 + 3.0474 3.2246 1.0410 S 0 0 0 0 0 0 + 4.5102 2.8006 0.0510 C 0 0 0 0 0 0 + 1.3140 2.6324 -1.5775 N 0 0 0 0 0 0 + -0.4131 0.0256 -2.2275 S 0 0 0 0 0 0 + -1.8582 1.0238 -1.7657 C 0 0 0 0 0 0 + 1.6394 2.4763 -2.9121 C 0 0 0 0 0 0 + 1.5180 3.6905 -3.5525 C 0 0 0 0 0 0 + 1.1034 4.6318 -2.5864 C 0 0 0 0 0 0 + 0.9867 3.9616 -1.3883 C 0 0 0 0 0 0 + -0.2261 -3.6434 1.8466 H 0 0 0 0 0 0 + 1.8392 -2.4170 1.9513 H 0 0 0 0 0 0 + 2.1007 -1.2640 3.2209 H 0 0 0 0 0 0 + 0.1708 -1.5611 -0.0172 H 0 0 0 0 0 0 + 2.5522 0.9279 2.5337 H 0 0 0 0 0 0 + 0.8931 -0.1184 5.0126 H 0 0 0 0 0 0 + 0.1214 0.7807 3.8508 H 0 0 0 0 0 0 + -4.0183 -3.7536 4.2396 H 0 0 0 0 0 0 + -3.9696 -2.3536 5.2931 H 0 0 0 0 0 0 + 5.2857 3.5533 0.2176 H 0 0 0 0 0 0 + 4.2667 2.7837 -1.0141 H 0 0 0 0 0 0 + 4.9033 1.8248 0.3496 H 0 0 0 0 0 0 + -2.6504 0.8663 -2.5026 H 0 0 0 0 0 0 + -1.6088 2.0873 -1.7488 H 0 0 0 0 0 0 + -2.2323 0.7239 -0.7831 H 0 0 0 0 0 0 + 1.9620 1.5154 -3.2937 H 0 0 0 0 0 0 + 1.7141 3.8751 -4.6026 H 0 0 0 0 0 0 + 0.9044 5.6857 -2.7447 H 0 0 0 0 0 0 + 0.6671 4.3178 -0.4170 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 25 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 2 0 0 0 + 10 19 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 21 1 0 0 0 + 18 24 1 0 0 0 + 19 20 1 0 0 0 + 20 37 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 2 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +46-135705 + +> <Family> +Q + +> <PC_uM> +5.000000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +46-118960 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 43 45 0 0 0 0 0 0 0 0999 V2000 + -3.7569 1.4362 0.3739 N 0 0 0 0 0 0 + -3.6991 2.0025 1.5820 C 0 0 0 0 0 0 + -2.6939 2.7690 2.0051 N 0 0 0 0 0 0 + -1.6782 2.9536 1.1384 C 0 0 0 0 0 0 + -1.6358 2.4139 -0.1330 C 0 0 0 0 0 0 + -2.7394 1.6562 -0.4781 C 0 0 0 0 0 0 + -0.4370 2.6371 -1.0117 C 0 0 0 0 0 0 + 0.7647 1.8057 -0.6116 C 0 0 0 0 0 0 + 0.7846 0.4206 -0.8515 C 0 0 0 0 0 0 + 1.8676 -0.3929 -0.4500 C 0 0 0 0 0 0 + 2.9548 0.2149 0.2069 C 0 0 0 0 0 0 + 2.9556 1.6137 0.3845 C 0 0 0 0 0 0 + 1.8622 2.3965 0.0140 C 0 0 0 0 0 0 + -2.8470 1.0128 -1.6935 N 0 0 0 0 0 0 + -4.7312 1.7811 2.4397 N 0 0 0 0 0 0 + 4.0204 2.2635 0.9600 O 0 0 0 0 0 0 + 4.9759 2.6173 -0.0471 C 0 0 0 0 0 0 + 1.7935 -1.8012 -0.7196 N 0 0 0 0 0 0 + 2.4989 -2.8275 -0.1158 C 0 0 0 0 0 0 + 2.1190 -4.0389 -0.6523 C 0 0 0 0 0 0 + 1.1419 -3.7720 -1.6261 C 0 0 0 0 0 0 + 0.9576 -2.4071 -1.6489 C 0 0 0 0 0 0 + 4.0629 -0.5154 0.5566 O 0 0 0 0 0 0 + 4.3375 -0.4573 1.9626 C 0 0 0 0 0 0 + -0.8620 3.5681 1.5143 H 0 0 0 0 0 0 + -0.1784 3.7045 -0.9858 H 0 0 0 0 0 0 + -0.6630 2.4390 -2.0657 H 0 0 0 0 0 0 + -0.0961 -0.0129 -1.3229 H 0 0 0 0 0 0 + 1.8800 3.4682 0.2027 H 0 0 0 0 0 0 + -2.5284 1.4859 -2.5318 H 0 0 0 0 0 0 + -3.7022 0.4788 -1.8177 H 0 0 0 0 0 0 + -4.7066 2.1824 3.3653 H 0 0 0 0 0 0 + -5.5006 1.1946 2.1525 H 0 0 0 0 0 0 + 5.8023 3.1374 0.4464 H 0 0 0 0 0 0 + 4.5380 3.2976 -0.7858 H 0 0 0 0 0 0 + 5.3807 1.7268 -0.5401 H 0 0 0 0 0 0 + 3.1991 -2.6421 0.6836 H 0 0 0 0 0 0 + 2.5048 -5.0086 -0.3595 H 0 0 0 0 0 0 + 0.6250 -4.4908 -2.2517 H 0 0 0 0 0 0 + 0.3086 -1.8238 -2.2882 H 0 0 0 0 0 0 + 4.7885 -1.4112 2.2526 H 0 0 0 0 0 0 + 3.4318 -0.3164 2.5641 H 0 0 0 0 0 0 + 5.0669 0.3299 2.1711 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 25 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 2 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 11 23 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 29 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 1 0 0 0 + 18 22 1 0 0 0 + 19 20 2 0 0 0 + 19 37 1 0 0 0 + 20 21 1 0 0 0 + 20 38 1 0 0 0 + 21 22 2 0 0 0 + 21 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 +M END +> <Name> +46-118960 + +> <Family> +Q + +> <PC_uM> +4.500000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +46-115736 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 58 61 0 0 0 0 0 0 0 0999 V2000 + -2.2472 -1.7979 4.6565 N 0 0 0 0 0 0 + -3.0755 -2.7607 4.2447 C 0 0 0 0 0 0 + -2.8719 -3.5156 3.1651 N 0 0 0 0 0 0 + -1.7485 -3.2653 2.4626 C 0 0 0 0 0 0 + -0.8251 -2.2948 2.7983 C 0 0 0 0 0 0 + -1.1339 -1.5690 3.9350 C 0 0 0 0 0 0 + 0.3988 -2.0742 1.9517 C 0 0 0 0 0 0 + 0.3154 -0.8692 1.0393 C 0 0 0 0 0 0 + -0.6409 -0.8055 0.0193 C 0 0 0 0 0 0 + -0.7174 0.3137 -0.8288 C 0 0 0 0 0 0 + 0.1514 1.4152 -0.6712 C 0 0 0 0 0 0 + 1.1515 1.3060 0.3201 C 0 0 0 0 0 0 + 1.2208 0.1892 1.1728 C 0 0 0 0 0 0 + -0.3027 -0.5611 4.4074 N 0 0 0 0 0 0 + -4.2006 -2.9915 4.9745 N 0 0 0 0 0 0 + 2.1321 2.3198 0.4963 N 0 0 0 0 0 0 + -1.7135 0.2906 -1.8429 N 0 0 0 0 0 0 + -3.0839 0.1844 -1.6279 C 0 0 0 0 0 0 + -3.7126 0.1876 -2.8583 C 0 0 0 0 0 0 + -2.7161 0.2714 -3.8500 C 0 0 0 0 0 0 + -1.4881 0.3030 -3.2154 C 0 0 0 0 0 0 + -0.0467 2.6927 -1.4487 C 0 0 0 0 0 0 + 2.3268 3.0683 1.6521 C 0 0 0 0 0 0 + 3.3774 3.9375 1.4279 C 0 0 0 0 0 0 + 3.8559 3.7067 0.1235 C 0 0 0 0 0 0 + 3.1021 2.6884 -0.4299 C 0 0 0 0 0 0 + 3.2988 2.0243 -1.7513 C 0 0 0 0 0 0 + 1.4707 2.9523 2.8680 C 0 0 0 0 0 0 + -0.1372 0.2843 -3.8482 C 0 0 0 0 0 0 + -3.7097 0.1480 -0.2734 C 0 0 0 0 0 0 + -1.6086 -3.8940 1.5852 H 0 0 0 0 0 0 + 0.5947 -2.9590 1.3307 H 0 0 0 0 0 0 + 1.2750 -1.9984 2.6088 H 0 0 0 0 0 0 + -1.3172 -1.6463 -0.1330 H 0 0 0 0 0 0 + 2.0040 0.1309 1.9288 H 0 0 0 0 0 0 + 0.6185 -0.8831 4.6978 H 0 0 0 0 0 0 + -0.1967 0.2164 3.7594 H 0 0 0 0 0 0 + -4.8421 -3.7157 4.6876 H 0 0 0 0 0 0 + -4.3819 -2.4415 5.8008 H 0 0 0 0 0 0 + -4.7837 0.1348 -3.0204 H 0 0 0 0 0 0 + -2.8714 0.2755 -4.9234 H 0 0 0 0 0 0 + 0.5315 2.6831 -2.3735 H 0 0 0 0 0 0 + 0.2458 3.5683 -0.8601 H 0 0 0 0 0 0 + -1.1017 2.8519 -1.6943 H 0 0 0 0 0 0 + 3.7581 4.6644 2.1372 H 0 0 0 0 0 0 + 4.6884 4.2083 -0.3580 H 0 0 0 0 0 0 + 4.3672 1.9710 -1.9882 H 0 0 0 0 0 0 + 2.8132 2.5987 -2.5451 H 0 0 0 0 0 0 + 2.9156 1.0003 -1.7686 H 0 0 0 0 0 0 + 1.5897 3.8340 3.5069 H 0 0 0 0 0 0 + 1.7541 2.0750 3.4571 H 0 0 0 0 0 0 + 0.4104 2.8794 2.6065 H 0 0 0 0 0 0 + -0.1514 -0.3492 -4.7421 H 0 0 0 0 0 0 + 0.6340 -0.1160 -3.1844 H 0 0 0 0 0 0 + 0.1518 1.2912 -4.1620 H 0 0 0 0 0 0 + -4.7773 0.3844 -0.3376 H 0 0 0 0 0 0 + -3.2532 0.8817 0.3982 H 0 0 0 0 0 0 + -3.6176 -0.8482 0.1695 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 31 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 7 33 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 34 1 0 0 0 + 10 11 2 0 0 0 + 10 17 1 0 0 0 + 11 12 1 0 0 0 + 11 22 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 23 1 0 0 0 + 16 26 1 0 0 0 + 17 18 1 0 0 0 + 17 21 1 0 0 0 + 18 19 2 0 0 0 + 18 30 1 0 0 0 + 19 20 1 0 0 0 + 19 40 1 0 0 0 + 20 21 2 0 0 0 + 20 41 1 0 0 0 + 21 29 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 2 0 0 0 + 23 28 1 0 0 0 + 24 25 1 0 0 0 + 24 45 1 0 0 0 + 25 26 2 0 0 0 + 25 46 1 0 0 0 + 26 27 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 27 49 1 0 0 0 + 28 50 1 0 0 0 + 28 51 1 0 0 0 + 28 52 1 0 0 0 + 29 53 1 0 0 0 + 29 54 1 0 0 0 + 29 55 1 0 0 0 + 30 56 1 0 0 0 + 30 57 1 0 0 0 + 30 58 1 0 0 0 +M END +> <Name> +46-115736 + +> <Family> +Q + +> <PC_uM> +2.800000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +46-119016 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 50 0 0 0 0 0 0 0 0999 V2000 + -4.5262 1.6564 0.4804 N 0 0 0 0 0 0 + -4.3477 2.3679 1.5964 C 0 0 0 0 0 0 + -3.2701 3.1091 1.8503 N 0 0 0 0 0 0 + -2.3107 3.1118 0.9027 C 0 0 0 0 0 0 + -2.3943 2.4153 -0.2877 C 0 0 0 0 0 0 + -3.5628 1.6967 -0.4578 C 0 0 0 0 0 0 + -1.2566 2.4490 -1.2698 C 0 0 0 0 0 0 + -0.0666 1.6143 -0.8456 C 0 0 0 0 0 0 + -0.1271 0.2173 -0.8783 C 0 0 0 0 0 0 + 0.9639 -0.5811 -0.4719 C 0 0 0 0 0 0 + 2.1479 0.0328 0.0054 C 0 0 0 0 0 0 + 2.2133 1.4475 0.0082 C 0 0 0 0 0 0 + 1.1143 2.2201 -0.4157 C 0 0 0 0 0 0 + -3.7974 0.9148 -1.5700 N 0 0 0 0 0 0 + -5.3309 2.3361 2.5369 N 0 0 0 0 0 0 + 3.3870 2.1709 0.3478 N 0 0 0 0 0 0 + 0.8162 -1.9945 -0.6261 N 0 0 0 0 0 0 + 1.3175 -2.9934 0.1829 C 0 0 0 0 0 0 + 0.9471 -4.2247 -0.3134 C 0 0 0 0 0 0 + 0.1544 -3.9899 -1.4528 C 0 0 0 0 0 0 + 0.0664 -2.6241 -1.6091 C 0 0 0 0 0 0 + 3.9255 3.2134 -0.3859 C 0 0 0 0 0 0 + 5.0403 3.6941 0.2658 C 0 0 0 0 0 0 + 5.1536 2.9789 1.4767 C 0 0 0 0 0 0 + 4.1043 2.0863 1.5211 C 0 0 0 0 0 0 + 3.3013 -0.7129 0.0968 O 0 0 0 0 0 0 + 3.6874 -1.0354 1.4347 C 0 0 0 0 0 0 + -1.4346 3.7123 1.1403 H 0 0 0 0 0 0 + -0.9501 3.4947 -1.4100 H 0 0 0 0 0 0 + -1.5719 2.1244 -2.2682 H 0 0 0 0 0 0 + -1.0567 -0.2445 -1.2129 H 0 0 0 0 0 0 + 1.1718 3.3089 -0.3969 H 0 0 0 0 0 0 + -3.5192 1.2610 -2.4817 H 0 0 0 0 0 0 + -4.6867 0.4243 -1.5667 H 0 0 0 0 0 0 + -5.2197 2.8576 3.3935 H 0 0 0 0 0 0 + -6.1603 1.7854 2.3735 H 0 0 0 0 0 0 + 1.8521 -2.7618 1.0886 H 0 0 0 0 0 0 + 1.1996 -5.1851 0.1216 H 0 0 0 0 0 0 + -0.3147 -4.7313 -2.0895 H 0 0 0 0 0 0 + -0.4393 -2.0506 -2.3756 H 0 0 0 0 0 0 + 3.4931 3.4976 -1.3376 H 0 0 0 0 0 0 + 5.6861 4.4908 -0.0857 H 0 0 0 0 0 0 + 5.8939 3.1252 2.2552 H 0 0 0 0 0 0 + 3.7878 1.4322 2.3205 H 0 0 0 0 0 0 + 3.8806 -2.1108 1.4902 H 0 0 0 0 0 0 + 2.9320 -0.7703 2.1827 H 0 0 0 0 0 0 + 4.6391 -0.5477 1.6599 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 28 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 31 1 0 0 0 + 10 11 2 0 0 0 + 10 17 1 0 0 0 + 11 12 1 0 0 0 + 11 26 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 32 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 22 1 0 0 0 + 16 25 1 0 0 0 + 17 18 1 0 0 0 + 17 21 1 0 0 0 + 18 19 2 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 19 38 1 0 0 0 + 20 21 2 0 0 0 + 20 39 1 0 0 0 + 21 40 1 0 0 0 + 22 23 2 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 23 42 1 0 0 0 + 24 25 2 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 +M END +> <Name> +46-119016 + +> <Family> +Q + +> <PC_uM> +1.700000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +46-464561 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 56 0 0 0 0 0 0 0 0999 V2000 + -1.8980 -1.5138 4.7057 N 0 0 0 0 0 0 + -2.6142 -2.5337 4.2256 C 0 0 0 0 0 0 + -2.2070 -3.3420 3.2472 N 0 0 0 0 0 0 + -0.9909 -3.0853 2.7250 C 0 0 0 0 0 0 + -0.1698 -2.0567 3.1439 C 0 0 0 0 0 0 + -0.6871 -1.2806 4.1663 C 0 0 0 0 0 0 + 1.1714 -1.8352 2.4994 C 0 0 0 0 0 0 + 1.2327 -0.6489 1.5610 C 0 0 0 0 0 0 + 0.3824 -0.5553 0.4544 C 0 0 0 0 0 0 + 0.4339 0.5549 -0.4019 C 0 0 0 0 0 0 + 1.3902 1.5706 -0.2181 C 0 0 0 0 0 0 + 2.2674 1.4497 0.8751 C 0 0 0 0 0 0 + 2.1701 0.3691 1.7655 C 0 0 0 0 0 0 + 0.0222 -0.2154 4.7061 N 0 0 0 0 0 0 + -3.8387 -2.7671 4.7703 N 0 0 0 0 0 0 + 3.2635 2.3584 1.1327 O 0 0 0 0 0 0 + 4.4946 1.9257 0.5397 C 0 0 0 0 0 0 + 1.4694 2.6825 -1.1125 N 0 0 0 0 0 0 + -0.5092 0.5889 -1.3991 O 0 0 0 0 0 0 + -1.7126 1.2110 -0.9192 C 0 0 0 0 0 0 + 1.1575 2.6848 -2.4620 C 0 0 0 0 0 0 + 1.3566 3.9446 -2.9830 C 0 0 0 0 0 0 + 1.8105 4.7609 -1.9302 C 0 0 0 0 0 0 + 1.8731 3.9711 -0.8029 C 0 0 0 0 0 0 + -2.7031 1.2497 -2.0572 C 0 0 0 0 0 0 + -3.5104 0.1366 -2.3330 C 0 0 0 0 0 0 + -4.4194 0.1662 -3.3921 C 0 0 0 0 0 0 + -4.5252 1.3047 -4.1892 C 0 0 0 0 0 0 + -3.7196 2.4127 -3.9312 C 0 0 0 0 0 0 + -2.8094 2.3851 -2.8728 C 0 0 0 0 0 0 + -0.6857 -3.7576 1.9252 H 0 0 0 0 0 0 + 1.4721 -2.7269 1.9330 H 0 0 0 0 0 0 + 1.9263 -1.7380 3.2910 H 0 0 0 0 0 0 + -0.3503 -1.3377 0.2603 H 0 0 0 0 0 0 + 2.8525 0.3172 2.6135 H 0 0 0 0 0 0 + 0.8928 -0.4848 5.1605 H 0 0 0 0 0 0 + 0.2138 0.5308 4.0400 H 0 0 0 0 0 0 + -4.3994 -3.5342 4.4302 H 0 0 0 0 0 0 + -4.1745 -2.1762 5.5164 H 0 0 0 0 0 0 + 5.2306 2.7219 0.6837 H 0 0 0 0 0 0 + 4.3835 1.7559 -0.5367 H 0 0 0 0 0 0 + 4.8694 1.0224 1.0323 H 0 0 0 0 0 0 + -1.5105 2.2305 -0.5660 H 0 0 0 0 0 0 + -2.1411 0.6403 -0.0849 H 0 0 0 0 0 0 + 0.8494 1.7772 -2.9641 H 0 0 0 0 0 0 + 1.1972 4.2356 -4.0151 H 0 0 0 0 0 0 + 2.0601 5.8145 -1.9797 H 0 0 0 0 0 0 + 2.1396 4.2438 0.2096 H 0 0 0 0 0 0 + -3.4343 -0.7619 -1.7217 H 0 0 0 0 0 0 + -5.0445 -0.7009 -3.5972 H 0 0 0 0 0 0 + -5.2341 1.3270 -5.0148 H 0 0 0 0 0 0 + -3.7990 3.2997 -4.5571 H 0 0 0 0 0 0 + -2.1823 3.2567 -2.6878 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 31 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 7 33 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 34 1 0 0 0 + 10 11 2 0 0 0 + 10 19 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 35 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 17 1 0 0 0 + 17 40 1 0 0 0 + 17 41 1 0 0 0 + 17 42 1 0 0 0 + 18 21 1 0 0 0 + 18 24 1 0 0 0 + 19 20 1 0 0 0 + 20 25 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 22 2 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 22 46 1 0 0 0 + 23 24 2 0 0 0 + 23 47 1 0 0 0 + 24 48 1 0 0 0 + 25 26 2 0 0 0 + 25 30 1 0 0 0 + 26 27 1 0 0 0 + 26 49 1 0 0 0 + 27 28 2 0 0 0 + 27 50 1 0 0 0 + 28 29 1 0 0 0 + 28 51 1 0 0 0 + 29 30 2 0 0 0 + 29 52 1 0 0 0 + 30 53 1 0 0 0 +M END +> <Name> +46-464561 + +> <Family> +Q + +> <PC_uM> +1.300000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +0 + +$$$$ +46-118958 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 51 0 0 0 0 0 0 0 0999 V2000 + -3.2998 -1.4007 4.4963 N 0 0 0 0 0 0 + -3.9343 -2.4991 4.0789 C 0 0 0 0 0 0 + -3.4227 -3.3812 3.2212 N 0 0 0 0 0 0 + -2.1845 -3.1175 2.7568 C 0 0 0 0 0 0 + -1.4433 -2.0092 3.1167 C 0 0 0 0 0 0 + -2.0643 -1.1625 4.0178 C 0 0 0 0 0 0 + -0.0712 -1.7873 2.5419 C 0 0 0 0 0 0 + 0.0153 -0.6832 1.5096 C 0 0 0 0 0 0 + -0.8008 -0.6813 0.3725 C 0 0 0 0 0 0 + -0.7194 0.3542 -0.5711 C 0 0 0 0 0 0 + 0.2322 1.3821 -0.4408 C 0 0 0 0 0 0 + 1.0769 1.3504 0.6834 C 0 0 0 0 0 0 + 0.9511 0.3466 1.6555 C 0 0 0 0 0 0 + -1.4412 -0.0146 4.4907 N 0 0 0 0 0 0 + -5.1858 -2.7361 4.5576 N 0 0 0 0 0 0 + 2.0711 2.2724 0.8934 O 0 0 0 0 0 0 + 3.3147 1.8019 0.3479 C 0 0 0 0 0 0 + 0.3434 2.4185 -1.4184 N 0 0 0 0 0 0 + -1.6236 0.3061 -1.6031 O 0 0 0 0 0 0 + -2.8572 0.9326 -1.2133 C 0 0 0 0 0 0 + 0.0820 2.3119 -2.7748 C 0 0 0 0 0 0 + 0.3218 3.5214 -3.3897 C 0 0 0 0 0 0 + 0.7409 4.4191 -2.3896 C 0 0 0 0 0 0 + 0.7409 3.7269 -1.1985 C 0 0 0 0 0 0 + -3.7627 0.9823 -2.4296 C 0 0 0 0 0 0 + 4.3185 2.9360 0.4371 C 0 0 0 0 0 0 + -1.7931 -3.8523 2.0557 H 0 0 0 0 0 0 + 0.3007 -2.7096 2.0752 H 0 0 0 0 0 0 + 0.6220 -1.5923 3.3709 H 0 0 0 0 0 0 + -1.5278 -1.4774 0.2191 H 0 0 0 0 0 0 + 1.6111 0.3643 2.5222 H 0 0 0 0 0 0 + -0.5941 -0.1934 5.0272 H 0 0 0 0 0 0 + -1.2349 0.6681 3.7637 H 0 0 0 0 0 0 + -5.6935 -3.5500 4.2449 H 0 0 0 0 0 0 + -5.6115 -2.0775 5.1922 H 0 0 0 0 0 0 + 3.1949 1.5039 -0.7010 H 0 0 0 0 0 0 + 3.6781 0.9441 0.9264 H 0 0 0 0 0 0 + -2.6778 1.9526 -0.8513 H 0 0 0 0 0 0 + -3.3432 0.3488 -0.4227 H 0 0 0 0 0 0 + -0.2137 1.3678 -3.2131 H 0 0 0 0 0 0 + 0.2122 3.7260 -4.4483 H 0 0 0 0 0 0 + 1.0079 5.4618 -2.5156 H 0 0 0 0 0 0 + 0.9647 4.0807 -0.2012 H 0 0 0 0 0 0 + -4.7260 1.4368 -2.1819 H 0 0 0 0 0 0 + -3.9381 -0.0244 -2.8224 H 0 0 0 0 0 0 + -3.2959 1.5611 -3.2331 H 0 0 0 0 0 0 + 5.2909 2.6292 0.0413 H 0 0 0 0 0 0 + 4.4446 3.2587 1.4756 H 0 0 0 0 0 0 + 3.9667 3.8068 -0.1259 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 27 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 30 1 0 0 0 + 10 11 2 0 0 0 + 10 19 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 31 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 16 17 1 0 0 0 + 17 26 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 21 1 0 0 0 + 18 24 1 0 0 0 + 19 20 1 0 0 0 + 20 25 1 0 0 0 + 20 38 1 0 0 0 + 20 39 1 0 0 0 + 21 22 2 0 0 0 + 21 40 1 0 0 0 + 22 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 2 0 0 0 + 23 42 1 0 0 0 + 24 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 25 46 1 0 0 0 + 26 47 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 +M END +> <Name> +46-118958 + +> <Family> +Q + +> <PC_uM> +0.800000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +1 + +$$$$ +46-084484 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -3.1984 -1.7973 3.1429 N 0 0 0 0 0 0 + -3.1558 -3.0458 2.6710 C 0 0 0 0 0 0 + -2.0623 -3.6243 2.1738 N 0 0 0 0 0 0 + -0.9408 -2.8763 2.1616 C 0 0 0 0 0 0 + -0.8735 -1.5780 2.6283 C 0 0 0 0 0 0 + -2.0656 -1.0718 3.1166 C 0 0 0 0 0 0 + 0.4182 -0.8063 2.5692 C 0 0 0 0 0 0 + 0.6655 0.0741 1.3505 C 0 0 0 0 0 0 + -0.2439 0.1172 0.2748 C 0 0 0 0 0 0 + -0.0077 0.9271 -0.8387 C 0 0 0 0 0 0 + 1.1215 1.7425 -0.8948 C 0 0 0 0 0 0 + 2.0698 1.6784 0.1310 C 0 0 0 0 0 0 + 1.8338 0.8694 1.2599 C 0 0 0 0 0 0 + -2.1600 0.2206 3.6162 N 0 0 0 0 0 0 + -4.3022 -3.7783 2.6974 N 0 0 0 0 0 0 + 3.1951 2.4680 0.0718 O 0 0 0 0 0 0 + 4.1760 1.8750 -0.7876 C 0 0 0 0 0 0 + -0.9531 0.9590 -1.8315 O 0 0 0 0 0 0 + -0.6004 0.0386 -2.8705 C 0 0 0 0 0 0 + 3.1291 0.8691 2.6683 Br 0 0 0 0 0 0 + 1.3211 2.5583 -1.9804 O 0 0 0 0 0 0 + 0.7548 3.8491 -1.7286 C 0 0 0 0 0 0 + -0.0639 -3.3703 1.7472 H 0 0 0 0 0 0 + 1.2431 -1.5286 2.6375 H 0 0 0 0 0 0 + 0.4801 -0.1871 3.4730 H 0 0 0 0 0 0 + -1.1567 -0.4748 0.2828 H 0 0 0 0 0 0 + -1.6095 0.3843 4.4573 H 0 0 0 0 0 0 + -1.9490 0.9468 2.9341 H 0 0 0 0 0 0 + -4.2987 -4.7248 2.3475 H 0 0 0 0 0 0 + -5.1474 -3.3701 3.0679 H 0 0 0 0 0 0 + 5.1120 2.4249 -0.6515 H 0 0 0 0 0 0 + 3.8826 1.9626 -1.8382 H 0 0 0 0 0 0 + 4.3582 0.8257 -0.5295 H 0 0 0 0 0 0 + -1.3896 0.0725 -3.6275 H 0 0 0 0 0 0 + -0.5411 -0.9857 -2.4861 H 0 0 0 0 0 0 + 0.3426 0.3222 -3.3497 H 0 0 0 0 0 0 + 0.9276 4.4669 -2.6148 H 0 0 0 0 0 0 + 1.2402 4.3354 -0.8756 H 0 0 0 0 0 0 + -0.3264 3.7828 -1.5660 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 23 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 24 1 0 0 0 + 7 25 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 26 1 0 0 0 + 10 11 2 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 11 21 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 20 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 + 18 19 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 +M END +> <Name> +46-084484 + +> <Family> +Q + +> <PC_uM> +0.950000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +46-182049 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 41 43 0 0 0 0 0 0 0 0999 V2000 + -1.9015 -2.1636 2.5000 N 0 0 0 0 0 0 + -1.8019 -3.3970 1.9996 C 0 0 0 0 0 0 + -0.6668 -3.9376 1.5587 N 0 0 0 0 0 0 + 0.4337 -3.1620 1.6323 C 0 0 0 0 0 0 + 0.4432 -1.8707 2.1249 C 0 0 0 0 0 0 + -0.7870 -1.4101 2.5588 C 0 0 0 0 0 0 + 1.7232 -1.0759 2.1636 C 0 0 0 0 0 0 + 1.8453 -0.0101 1.0819 C 0 0 0 0 0 0 + 1.8853 -0.4557 -0.2632 C 0 0 0 0 0 0 + 1.9966 0.4354 -1.3313 C 0 0 0 0 0 0 + 2.1043 1.8012 -1.0511 C 0 0 0 0 0 0 + 2.0734 2.2722 0.2705 C 0 0 0 0 0 0 + 1.9456 1.3751 1.3490 C 0 0 0 0 0 0 + -0.9468 -0.1463 3.1080 N 0 0 0 0 0 0 + -2.9303 -4.1549 1.9371 N 0 0 0 0 0 0 + 2.1257 3.6363 0.4292 O 0 0 0 0 0 0 + 2.0152 0.0838 -2.6555 O 0 0 0 0 0 0 + 1.8726 -1.3006 -2.9667 C 0 0 0 0 0 0 + 1.9035 1.9407 2.6990 C 0 0 0 0 0 0 + 2.1802 2.7024 -2.0913 O 0 0 0 0 0 0 + 3.5524 2.9568 -2.4137 C 0 0 0 0 0 0 + 2.5165 4.1333 1.7158 C 0 0 0 0 0 0 + 2.1838 3.2369 2.8598 C 0 0 0 0 0 0 + 1.3458 -3.6304 1.2667 H 0 0 0 0 0 0 + 2.5815 -1.7534 2.0472 H 0 0 0 0 0 0 + 1.8515 -0.6744 3.1721 H 0 0 0 0 0 0 + 1.8259 -1.5257 -0.4489 H 0 0 0 0 0 0 + -0.4550 -0.0087 3.9885 H 0 0 0 0 0 0 + -0.7203 0.6158 2.4726 H 0 0 0 0 0 0 + -2.8836 -5.0913 1.5641 H 0 0 0 0 0 0 + -3.8059 -3.7745 2.2641 H 0 0 0 0 0 0 + 1.8868 -1.3994 -4.0563 H 0 0 0 0 0 0 + 0.9132 -1.6884 -2.6087 H 0 0 0 0 0 0 + 2.7113 -1.8806 -2.5684 H 0 0 0 0 0 0 + 1.6691 1.3313 3.5622 H 0 0 0 0 0 0 + 3.5721 3.6558 -3.2551 H 0 0 0 0 0 0 + 4.0657 2.0396 -2.7221 H 0 0 0 0 0 0 + 4.0776 3.4226 -1.5729 H 0 0 0 0 0 0 + 2.0007 5.0900 1.8505 H 0 0 0 0 0 0 + 3.5925 4.3389 1.6974 H 0 0 0 0 0 0 + 2.1901 3.6744 3.8546 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 24 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 27 1 0 0 0 + 10 11 2 0 0 0 + 10 17 1 0 0 0 + 11 12 1 0 0 0 + 11 20 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 19 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 22 1 0 0 0 + 17 18 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 23 2 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 41 1 0 0 0 +M END +> <Name> +46-182049 + +> <Family> +Q + +> <PC_uM> +1.500000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +29-1-trimethoprim + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -1.8605 -1.2594 3.2511 N 0 0 0 0 0 0 + -2.5031 -2.2898 2.6964 C 0 0 0 0 0 0 + -2.0317 -3.0083 1.6776 N 0 0 0 0 0 0 + -0.8264 -2.6451 1.1947 C 0 0 0 0 0 0 + -0.0789 -1.5947 1.6902 C 0 0 0 0 0 0 + -0.6593 -0.9174 2.7483 C 0 0 0 0 0 0 + 1.2573 -1.2539 1.0889 C 0 0 0 0 0 0 + 1.2571 -0.0234 0.2030 C 0 0 0 0 0 0 + 0.4776 0.0226 -0.9701 C 0 0 0 0 0 0 + 0.4711 1.1591 -1.7885 C 0 0 0 0 0 0 + 1.2611 2.2602 -1.4250 C 0 0 0 0 0 0 + 2.0829 2.1989 -0.2948 C 0 0 0 0 0 0 + 2.0634 1.0759 0.5296 C 0 0 0 0 0 0 + -0.0291 0.1555 3.3651 N 0 0 0 0 0 0 + -3.7186 -2.6347 3.2022 N 0 0 0 0 0 0 + 2.8701 3.2600 0.0719 O 0 0 0 0 0 0 + 4.1244 3.1990 -0.6167 C 0 0 0 0 0 0 + 1.2766 3.3817 -2.2219 O 0 0 0 0 0 0 + 0.3254 4.3342 -1.7338 C 0 0 0 0 0 0 + -0.2586 1.2965 -2.9414 O 0 0 0 0 0 0 + -1.0923 0.2032 -3.3194 C 0 0 0 0 0 0 + -0.4664 -3.2490 0.3636 H 0 0 0 0 0 0 + 1.6313 -2.0979 0.4938 H 0 0 0 0 0 0 + 1.9884 -1.1410 1.9004 H 0 0 0 0 0 0 + -0.1192 -0.8498 -1.2240 H 0 0 0 0 0 0 + 2.6848 1.0586 1.4232 H 0 0 0 0 0 0 + 0.8498 -0.0829 3.8210 H 0 0 0 0 0 0 + 0.1208 0.9540 2.7513 H 0 0 0 0 0 0 + -4.2238 -3.4097 2.7995 H 0 0 0 0 0 0 + -4.1064 -2.1135 3.9742 H 0 0 0 0 0 0 + 4.7378 4.0335 -0.2646 H 0 0 0 0 0 0 + 3.9907 3.3088 -1.6980 H 0 0 0 0 0 0 + 4.6549 2.2677 -0.3896 H 0 0 0 0 0 0 + 0.3397 5.1946 -2.4095 H 0 0 0 0 0 0 + 0.5936 4.6858 -0.7319 H 0 0 0 0 0 0 + -0.6884 3.9194 -1.7334 H 0 0 0 0 0 0 + -1.6069 0.4814 -4.2442 H 0 0 0 0 0 0 + -1.8560 0.0089 -2.5588 H 0 0 0 0 0 0 + -0.4977 -0.6928 -3.5257 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 22 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 23 1 0 0 0 + 7 24 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 25 1 0 0 0 + 10 11 2 0 0 0 + 10 20 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 26 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 17 31 1 0 0 0 + 17 32 1 0 0 0 + 17 33 1 0 0 0 + 18 19 1 0 0 0 + 19 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 +M END +> <Name> +29-1-trimethoprim + +> <Family> +Q + +> <PC_uM> +12.000000 + +> <TG_uM> +2.700000 + +> <RL_uM> +130.000000 + +> <set> +1 + +$$$$ +29-3a + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 48 0 0 0 0 0 0 0 0999 V2000 + -1.6801 -2.6551 4.5300 N 0 0 0 0 0 0 + -2.1250 -3.7607 3.9272 C 0 0 0 0 0 0 + -1.5028 -4.3667 2.9160 N 0 0 0 0 0 0 + -0.3515 -3.8042 2.4961 C 0 0 0 0 0 0 + 0.1964 -2.6626 3.0479 C 0 0 0 0 0 0 + -0.5300 -2.1129 4.0900 C 0 0 0 0 0 0 + 1.4888 -2.0980 2.5184 C 0 0 0 0 0 0 + 1.3838 -0.8195 1.6997 C 0 0 0 0 0 0 + 0.2678 -0.5808 0.8728 C 0 0 0 0 0 0 + 0.1638 0.5780 0.0988 C 0 0 0 0 0 0 + 1.2000 1.5041 0.1255 C 0 0 0 0 0 0 + 2.3319 1.2717 0.9158 C 0 0 0 0 0 0 + 2.4375 0.1160 1.6966 C 0 0 0 0 0 0 + -0.1063 -0.9685 4.7538 N 0 0 0 0 0 0 + -3.2887 -4.3071 4.3728 N 0 0 0 0 0 0 + -0.9855 0.6769 -0.6351 O 0 0 0 0 0 0 + -1.1924 1.8957 -1.3583 C 0 0 0 0 0 0 + -2.5620 1.8110 -2.0274 C 0 0 0 0 0 0 + -2.8882 3.0757 -2.8201 C 0 0 0 0 0 0 + -4.2573 2.9694 -3.4926 C 0 0 0 0 0 0 + -4.5885 4.2187 -4.2934 C 0 0 0 0 0 0 + 3.5227 -0.1927 2.4745 O 0 0 0 0 0 0 + 4.5894 0.7532 2.5214 C 0 0 0 0 0 0 + 0.1343 -4.3169 1.6684 H 0 0 0 0 0 0 + 1.9946 -2.8469 1.8945 H 0 0 0 0 0 0 + 2.1451 -1.9472 3.3853 H 0 0 0 0 0 0 + -0.5468 -1.3023 0.8252 H 0 0 0 0 0 0 + 1.1733 2.4168 -0.4637 H 0 0 0 0 0 0 + 3.1196 2.0202 0.8894 H 0 0 0 0 0 0 + 0.7736 -1.0800 5.2547 H 0 0 0 0 0 0 + -0.0426 -0.1470 4.1550 H 0 0 0 0 0 0 + -3.6491 -5.1424 3.9354 H 0 0 0 0 0 0 + -3.7846 -3.8712 5.1357 H 0 0 0 0 0 0 + -0.4169 2.0109 -2.1246 H 0 0 0 0 0 0 + -1.1735 2.7498 -0.6706 H 0 0 0 0 0 0 + -3.3294 1.6350 -1.2627 H 0 0 0 0 0 0 + -2.5893 0.9331 -2.6852 H 0 0 0 0 0 0 + -2.1159 3.2421 -3.5808 H 0 0 0 0 0 0 + -2.8732 3.9440 -2.1497 H 0 0 0 0 0 0 + -5.0335 2.8117 -2.7342 H 0 0 0 0 0 0 + -4.2764 2.1009 -4.1608 H 0 0 0 0 0 0 + -5.5709 4.1160 -4.7650 H 0 0 0 0 0 0 + -3.8492 4.3851 -5.0831 H 0 0 0 0 0 0 + -4.6115 5.1048 -3.6507 H 0 0 0 0 0 0 + 5.3565 0.3571 3.1937 H 0 0 0 0 0 0 + 4.2484 1.7094 2.9306 H 0 0 0 0 0 0 + 5.0453 0.8814 1.5348 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 24 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 27 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 28 1 0 0 0 + 12 13 2 0 0 0 + 12 29 1 0 0 0 + 13 22 1 0 0 0 + 14 30 1 0 0 0 + 14 31 1 0 0 0 + 15 32 1 0 0 0 + 15 33 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 18 19 1 0 0 0 + 18 36 1 0 0 0 + 18 37 1 0 0 0 + 19 20 1 0 0 0 + 19 38 1 0 0 0 + 19 39 1 0 0 0 + 20 21 1 0 0 0 + 20 40 1 0 0 0 + 20 41 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 +M END +> <Name> +29-3a + +> <Family> +Q + +> <PC_uM> +19.000000 + +> <TG_uM> +6.500000 + +> <RL_uM> +44.000000 + +> <set> +2 + +$$$$ +29-3b + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 51 0 0 0 0 0 0 0 0999 V2000 + -1.0958 -2.7221 5.1230 N 0 0 0 0 0 0 + -1.5715 -3.8127 4.5168 C 0 0 0 0 0 0 + -0.9696 -4.4318 3.5007 N 0 0 0 0 0 0 + 0.1893 -3.8924 3.0724 C 0 0 0 0 0 0 + 0.7646 -2.7628 3.6206 C 0 0 0 0 0 0 + 0.0637 -2.2053 4.6762 C 0 0 0 0 0 0 + 2.0535 -2.2118 3.0697 C 0 0 0 0 0 0 + 1.9390 -0.9171 2.2786 C 0 0 0 0 0 0 + 0.8405 -0.6982 1.4229 C 0 0 0 0 0 0 + 0.7209 0.4728 0.6703 C 0 0 0 0 0 0 + 1.7255 1.4305 0.7449 C 0 0 0 0 0 0 + 2.8385 1.2204 1.5673 C 0 0 0 0 0 0 + 2.9601 0.0521 2.3271 C 0 0 0 0 0 0 + 0.5230 -1.0762 5.3432 N 0 0 0 0 0 0 + -2.7495 -4.3295 4.9611 N 0 0 0 0 0 0 + -0.4102 0.5508 -0.0925 O 0 0 0 0 0 0 + -0.6505 1.7876 -0.7731 C 0 0 0 0 0 0 + -2.0186 1.6893 -1.4426 C 0 0 0 0 0 0 + -2.3747 2.9738 -2.1875 C 0 0 0 0 0 0 + -3.7474 2.8672 -2.8536 C 0 0 0 0 0 0 + -4.1060 4.1572 -3.5905 C 0 0 0 0 0 0 + 4.0278 -0.2323 3.1373 O 0 0 0 0 0 0 + 5.1217 0.6835 3.1287 C 0 0 0 0 0 0 + -5.4630 4.0544 -4.2679 C 0 0 0 0 0 0 + 0.6562 -4.4131 2.2384 H 0 0 0 0 0 0 + 2.5285 -2.9539 2.4139 H 0 0 0 0 0 0 + 2.7370 -2.0915 3.9194 H 0 0 0 0 0 0 + 0.0532 -1.4457 1.3366 H 0 0 0 0 0 0 + 1.6858 2.3526 0.1716 H 0 0 0 0 0 0 + 3.5973 1.9990 1.5857 H 0 0 0 0 0 0 + 1.4126 -1.2092 5.8212 H 0 0 0 0 0 0 + 0.5882 -0.2488 4.7527 H 0 0 0 0 0 0 + -3.1340 -5.1500 4.5170 H 0 0 0 0 0 0 + -3.2395 -3.8778 5.7184 H 0 0 0 0 0 0 + 0.1222 1.9485 -1.5337 H 0 0 0 0 0 0 + -0.6541 2.6186 -0.0573 H 0 0 0 0 0 0 + -2.7786 1.4680 -0.6827 H 0 0 0 0 0 0 + -2.0256 0.8348 -2.1312 H 0 0 0 0 0 0 + -1.6112 3.1812 -2.9468 H 0 0 0 0 0 0 + -2.3715 3.8176 -1.4867 H 0 0 0 0 0 0 + -4.5095 2.6538 -2.0945 H 0 0 0 0 0 0 + -3.7488 2.0268 -3.5585 H 0 0 0 0 0 0 + -3.3433 4.3780 -4.3462 H 0 0 0 0 0 0 + -4.1178 4.9965 -2.8855 H 0 0 0 0 0 0 + 5.8993 0.2786 3.7836 H 0 0 0 0 0 0 + 4.8210 1.6566 3.5299 H 0 0 0 0 0 0 + 5.5486 0.7792 2.1251 H 0 0 0 0 0 0 + -5.6977 4.9873 -4.7895 H 0 0 0 0 0 0 + -6.2544 3.8660 -3.5353 H 0 0 0 0 0 0 + -5.4734 3.2430 -5.0027 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 25 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 30 1 0 0 0 + 13 22 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 + 19 20 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 20 41 1 0 0 0 + 20 42 1 0 0 0 + 21 24 1 0 0 0 + 21 43 1 0 0 0 + 21 44 1 0 0 0 + 22 23 1 0 0 0 + 23 45 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 24 48 1 0 0 0 + 24 49 1 0 0 0 + 24 50 1 0 0 0 +M END +> <Name> +29-3b + +> <Family> +Q + +> <PC_uM> +14.000000 + +> <TG_uM> +9.200000 + +> <RL_uM> +29.000000 + +> <set> +0 + +$$$$ +29-3c + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 54 0 0 0 0 0 0 0 0999 V2000 + -0.6148 -3.3307 5.1653 N 0 0 0 0 0 0 + -1.1454 -4.3998 4.5662 C 0 0 0 0 0 0 + -0.6186 -5.0008 3.4992 N 0 0 0 0 0 0 + 0.5239 -4.4731 3.0167 C 0 0 0 0 0 0 + 1.1558 -3.3711 3.5580 C 0 0 0 0 0 0 + 0.5257 -2.8231 4.6613 C 0 0 0 0 0 0 + 2.4341 -2.8453 2.9583 C 0 0 0 0 0 0 + 2.3248 -1.5127 2.2330 C 0 0 0 0 0 0 + 1.2330 -1.2624 1.3794 C 0 0 0 0 0 0 + 1.1116 -0.0590 0.6810 C 0 0 0 0 0 0 + 2.1055 0.9037 0.8103 C 0 0 0 0 0 0 + 3.2141 0.6618 1.6304 C 0 0 0 0 0 0 + 3.3371 -0.5393 2.3370 C 0 0 0 0 0 0 + 1.0439 -1.7178 5.3249 N 0 0 0 0 0 0 + -2.2961 -4.9149 5.0772 N 0 0 0 0 0 0 + -0.0089 0.0374 -0.0934 O 0 0 0 0 0 0 + -0.2795 1.3067 -0.6983 C 0 0 0 0 0 0 + -1.6302 1.1929 -1.3982 C 0 0 0 0 0 0 + -2.0565 2.5082 -2.0441 C 0 0 0 0 0 0 + -3.4076 2.3575 -2.7442 C 0 0 0 0 0 0 + -3.8664 3.6723 -3.3746 C 0 0 0 0 0 0 + 4.3973 -0.8523 3.1468 O 0 0 0 0 0 0 + 5.4955 0.0578 3.1698 C 0 0 0 0 0 0 + -5.2163 3.5052 -4.0726 C 0 0 0 0 0 0 + -5.6913 4.8111 -4.6892 C 0 0 0 0 0 0 + 0.9294 -4.9821 2.1439 H 0 0 0 0 0 0 + 2.8415 -3.5725 2.2431 H 0 0 0 0 0 0 + 3.1695 -2.7954 3.7708 H 0 0 0 0 0 0 + 0.4535 -2.0124 1.2541 H 0 0 0 0 0 0 + 2.0617 1.8520 0.2801 H 0 0 0 0 0 0 + 3.9682 1.4429 1.6907 H 0 0 0 0 0 0 + 1.9519 -1.8817 5.7565 H 0 0 0 0 0 0 + 1.1020 -0.8822 4.7447 H 0 0 0 0 0 0 + -2.7207 -5.7196 4.6405 H 0 0 0 0 0 0 + -2.7214 -4.4853 5.8847 H 0 0 0 0 0 0 + 0.4978 1.5452 -1.4338 H 0 0 0 0 0 0 + -0.3267 2.0901 0.0681 H 0 0 0 0 0 0 + -2.3858 0.8657 -0.6726 H 0 0 0 0 0 0 + -1.5799 0.3984 -2.1539 H 0 0 0 0 0 0 + -1.2982 2.8285 -2.7689 H 0 0 0 0 0 0 + -2.1222 3.2887 -1.2767 H 0 0 0 0 0 0 + -4.1590 2.0166 -2.0204 H 0 0 0 0 0 0 + -3.3332 1.5856 -3.5196 H 0 0 0 0 0 0 + -3.1179 4.0167 -4.0985 H 0 0 0 0 0 0 + -3.9457 4.4440 -2.5991 H 0 0 0 0 0 0 + 6.2717 -0.3747 3.8087 H 0 0 0 0 0 0 + 5.1993 1.0176 3.6058 H 0 0 0 0 0 0 + 5.9204 0.1871 2.1687 H 0 0 0 0 0 0 + -5.9655 3.1539 -3.3539 H 0 0 0 0 0 0 + -5.1387 2.7428 -4.8570 H 0 0 0 0 0 0 + -6.6571 4.6674 -5.1831 H 0 0 0 0 0 0 + -4.9784 5.1756 -5.4358 H 0 0 0 0 0 0 + -5.8123 5.5839 -3.9230 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 26 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 29 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 31 1 0 0 0 + 13 22 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 20 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 21 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 24 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 23 1 0 0 0 + 23 46 1 0 0 0 + 23 47 1 0 0 0 + 23 48 1 0 0 0 + 24 25 1 0 0 0 + 24 49 1 0 0 0 + 24 50 1 0 0 0 + 25 51 1 0 0 0 + 25 52 1 0 0 0 + 25 53 1 0 0 0 +M END +> <Name> +29-3c + +> <Family> +Q + +> <PC_uM> +5.600000 + +> <TG_uM> +5.000000 + +> <RL_uM> +11.000000 + +> <set> +0 + +$$$$ +29-3d + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 56 57 0 0 0 0 0 0 0 0999 V2000 + 0.0265 -3.4332 5.8161 N 0 0 0 0 0 0 + -0.5807 -4.4499 5.1998 C 0 0 0 0 0 0 + -0.1308 -5.0298 4.0877 N 0 0 0 0 0 0 + 1.0115 -4.5329 3.5707 C 0 0 0 0 0 0 + 1.7150 -3.4793 4.1212 C 0 0 0 0 0 0 + 1.1638 -2.9552 5.2779 C 0 0 0 0 0 0 + 2.9821 -2.9778 3.4768 C 0 0 0 0 0 0 + 2.8724 -1.6327 2.7743 C 0 0 0 0 0 0 + 1.7985 -1.3849 1.8964 C 0 0 0 0 0 0 + 1.6651 -0.1647 1.2287 C 0 0 0 0 0 0 + 2.6333 0.8166 1.4104 C 0 0 0 0 0 0 + 3.7242 0.5786 2.2541 C 0 0 0 0 0 0 + 3.8588 -0.6404 2.9300 C 0 0 0 0 0 0 + 1.7646 -1.9061 5.9624 N 0 0 0 0 0 0 + -1.7334 -4.9297 5.7422 N 0 0 0 0 0 0 + 0.5607 -0.0655 0.4293 O 0 0 0 0 0 0 + 0.2667 1.2254 -0.1182 C 0 0 0 0 0 0 + -1.0761 1.1229 -0.8370 C 0 0 0 0 0 0 + -1.5212 2.4596 -1.4289 C 0 0 0 0 0 0 + -2.8626 2.3165 -2.1503 C 0 0 0 0 0 0 + -3.3444 3.6446 -2.7367 C 0 0 0 0 0 0 + 4.9069 -0.9514 3.7558 O 0 0 0 0 0 0 + 5.9922 -0.0279 3.8224 C 0 0 0 0 0 0 + -4.6727 3.4632 -3.4758 C 0 0 0 0 0 0 + -5.1894 4.7810 -4.0517 C 0 0 0 0 0 0 + -6.4931 4.5790 -4.8083 C 0 0 0 0 0 0 + 1.3572 -5.0268 2.6649 H 0 0 0 0 0 0 + 3.3427 -3.7055 2.7376 H 0 0 0 0 0 0 + 3.7533 -2.9575 4.2564 H 0 0 0 0 0 0 + 1.0437 -2.1525 1.7281 H 0 0 0 0 0 0 + 2.5814 1.7778 0.9055 H 0 0 0 0 0 0 + 4.4571 1.3752 2.3574 H 0 0 0 0 0 0 + 2.6852 -2.1291 6.3378 H 0 0 0 0 0 0 + 1.8324 -1.0487 5.4171 H 0 0 0 0 0 0 + -2.2182 -5.6922 5.2929 H 0 0 0 0 0 0 + -2.0992 -4.5117 6.5842 H 0 0 0 0 0 0 + 1.0457 1.5124 -0.8338 H 0 0 0 0 0 0 + 0.1969 1.9693 0.6844 H 0 0 0 0 0 0 + -1.8346 0.7508 -0.1363 H 0 0 0 0 0 0 + -1.0040 0.3650 -1.6271 H 0 0 0 0 0 0 + -0.7610 2.8248 -2.1298 H 0 0 0 0 0 0 + -1.6096 3.2042 -0.6292 H 0 0 0 0 0 0 + -3.6155 1.9344 -1.4502 H 0 0 0 0 0 0 + -2.7652 1.5760 -2.9536 H 0 0 0 0 0 0 + -2.5892 4.0393 -3.4273 H 0 0 0 0 0 0 + -3.4664 4.3810 -1.9330 H 0 0 0 0 0 0 + 6.7579 -0.4656 4.4701 H 0 0 0 0 0 0 + 5.6748 0.9176 4.2732 H 0 0 0 0 0 0 + 6.4400 0.1301 2.8355 H 0 0 0 0 0 0 + -5.4204 3.0472 -2.7889 H 0 0 0 0 0 0 + -4.5419 2.7346 -4.2858 H 0 0 0 0 0 0 + -4.4429 5.2122 -4.7287 H 0 0 0 0 0 0 + -5.3514 5.5028 -3.2433 H 0 0 0 0 0 0 + -6.8526 5.5326 -5.2076 H 0 0 0 0 0 0 + -7.2706 4.1727 -4.1529 H 0 0 0 0 0 0 + -6.3571 3.8894 -5.6476 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 27 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 30 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 32 1 0 0 0 + 13 22 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 18 40 1 0 0 0 + 19 20 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 20 43 1 0 0 0 + 20 44 1 0 0 0 + 21 24 1 0 0 0 + 21 45 1 0 0 0 + 21 46 1 0 0 0 + 22 23 1 0 0 0 + 23 47 1 0 0 0 + 23 48 1 0 0 0 + 23 49 1 0 0 0 + 24 25 1 0 0 0 + 24 50 1 0 0 0 + 24 51 1 0 0 0 + 25 26 1 0 0 0 + 25 52 1 0 0 0 + 25 53 1 0 0 0 + 26 54 1 0 0 0 + 26 55 1 0 0 0 + 26 56 1 0 0 0 +M END +> <Name> +29-3d + +> <Family> +Q + +> <PC_uM> +44.000000 + +> <TG_uM> +15.000000 + +> <RL_uM> +30.000000 + +> <set> +0 + +$$$$ +29-3e + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 59 60 0 0 0 0 0 0 0 0999 V2000 + 0.4284 -3.9815 5.7845 N 0 0 0 0 0 0 + -0.2048 -4.9799 5.1638 C 0 0 0 0 0 0 + 0.2344 -5.5736 4.0533 N 0 0 0 0 0 0 + 1.3874 -5.1026 3.5383 C 0 0 0 0 0 0 + 2.1133 -4.0650 4.0891 C 0 0 0 0 0 0 + 1.5769 -3.5292 5.2467 C 0 0 0 0 0 0 + 3.3817 -3.5818 3.4341 C 0 0 0 0 0 0 + 3.2796 -2.2271 2.7520 C 0 0 0 0 0 0 + 2.2073 -1.9675 1.8744 C 0 0 0 0 0 0 + 2.0667 -0.7331 1.2369 C 0 0 0 0 0 0 + 3.0250 0.2511 1.4485 C 0 0 0 0 0 0 + 4.1169 0.0009 2.2884 C 0 0 0 0 0 0 + 4.2585 -1.2320 2.9357 C 0 0 0 0 0 0 + 2.2031 -2.4967 5.9331 N 0 0 0 0 0 0 + -1.3774 -5.4217 5.6936 N 0 0 0 0 0 0 + 0.9643 -0.6241 0.4375 O 0 0 0 0 0 0 + 0.6497 0.6803 -0.0641 C 0 0 0 0 0 0 + -0.6813 0.5726 -0.8013 C 0 0 0 0 0 0 + -1.1436 1.9170 -1.3591 C 0 0 0 0 0 0 + -2.4682 1.7628 -2.1075 C 0 0 0 0 0 0 + -2.9764 3.0987 -2.6491 C 0 0 0 0 0 0 + 5.3029 -1.5521 3.7628 O 0 0 0 0 0 0 + 6.3797 -0.6192 3.8511 C 0 0 0 0 0 0 + -4.3113 2.9202 -3.3751 C 0 0 0 0 0 0 + -4.8576 4.2535 -3.8868 C 0 0 0 0 0 0 + -6.1921 4.0640 -4.6081 C 0 0 0 0 0 0 + -6.7471 5.3878 -5.1069 C 0 0 0 0 0 0 + 1.7191 -5.6000 2.6283 H 0 0 0 0 0 0 + 3.7144 -4.3066 2.6787 H 0 0 0 0 0 0 + 4.1644 -3.5876 4.2011 H 0 0 0 0 0 0 + 1.4569 -2.7344 1.6872 H 0 0 0 0 0 0 + 2.9648 1.2249 0.9697 H 0 0 0 0 0 0 + 4.8414 0.8014 2.4149 H 0 0 0 0 0 0 + 3.1157 -2.7430 6.3120 H 0 0 0 0 0 0 + 2.2964 -1.6404 5.3890 H 0 0 0 0 0 0 + -1.8880 -6.1575 5.2285 H 0 0 0 0 0 0 + -1.7515 -4.9789 6.5196 H 0 0 0 0 0 0 + 1.4302 1.0115 -0.7582 H 0 0 0 0 0 0 + 0.5534 1.3908 0.7655 H 0 0 0 0 0 0 + -1.4394 0.1672 -0.1198 H 0 0 0 0 0 0 + -0.5868 -0.1613 -1.6121 H 0 0 0 0 0 0 + -0.3806 2.3203 -2.0356 H 0 0 0 0 0 0 + -1.2625 2.6342 -0.5380 H 0 0 0 0 0 0 + -3.2193 1.3338 -1.4333 H 0 0 0 0 0 0 + -2.3384 1.0569 -2.9362 H 0 0 0 0 0 0 + -2.2356 3.5254 -3.3364 H 0 0 0 0 0 0 + -3.0990 3.8091 -1.8222 H 0 0 0 0 0 0 + 7.1496 -1.0597 4.4925 H 0 0 0 0 0 0 + 6.0517 0.3149 4.3180 H 0 0 0 0 0 0 + 6.8275 -0.4380 2.8683 H 0 0 0 0 0 0 + -5.0405 2.4643 -2.6946 H 0 0 0 0 0 0 + -4.1808 2.2297 -4.2171 H 0 0 0 0 0 0 + -4.1316 4.7110 -4.5698 H 0 0 0 0 0 0 + -4.9900 4.9436 -3.0446 H 0 0 0 0 0 0 + -6.9200 3.6025 -3.9306 H 0 0 0 0 0 0 + -6.0631 3.3844 -5.4584 H 0 0 0 0 0 0 + -7.6999 5.2301 -5.6211 H 0 0 0 0 0 0 + -6.0560 5.8631 -5.8098 H 0 0 0 0 0 0 + -6.9199 6.0779 -4.2750 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 28 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 31 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 33 1 0 0 0 + 13 22 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 38 1 0 0 0 + 17 39 1 0 0 0 + 18 19 1 0 0 0 + 18 40 1 0 0 0 + 18 41 1 0 0 0 + 19 20 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 1 0 0 0 + 20 44 1 0 0 0 + 20 45 1 0 0 0 + 21 24 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 22 23 1 0 0 0 + 23 48 1 0 0 0 + 23 49 1 0 0 0 + 23 50 1 0 0 0 + 24 25 1 0 0 0 + 24 51 1 0 0 0 + 24 52 1 0 0 0 + 25 26 1 0 0 0 + 25 53 1 0 0 0 + 25 54 1 0 0 0 + 26 27 1 0 0 0 + 26 55 1 0 0 0 + 26 56 1 0 0 0 + 27 57 1 0 0 0 + 27 58 1 0 0 0 + 27 59 1 0 0 0 +M END +> <Name> +29-3e + +> <Family> +Q + +> <PC_uM> +51.000000 + +> <TG_uM> +32.000000 + +> <RL_uM> +86.000000 + +> <set> +0 + +$$$$ +29-3g + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 48 0 0 0 0 0 0 0 0999 V2000 + -1.5661 -3.1799 4.4843 N 0 0 0 0 0 0 + -1.9681 -4.3009 3.8799 C 0 0 0 0 0 0 + -1.3053 -4.8982 2.8889 N 0 0 0 0 0 0 + -0.1594 -4.3093 2.4924 C 0 0 0 0 0 0 + 0.3461 -3.1500 3.0474 C 0 0 0 0 0 0 + -0.4192 -2.6118 4.0671 C 0 0 0 0 0 0 + 1.6414 -2.5608 2.5542 C 0 0 0 0 0 0 + 1.5447 -1.2901 1.7219 C 0 0 0 0 0 0 + 0.4385 -1.0554 0.8811 C 0 0 0 0 0 0 + 0.3510 0.0946 0.0912 C 0 0 0 0 0 0 + 1.3950 1.0123 0.1117 C 0 0 0 0 0 0 + 2.5157 0.7847 0.9186 C 0 0 0 0 0 0 + 2.6029 -0.3585 1.7195 C 0 0 0 0 0 0 + -0.0377 -1.4523 4.7316 N 0 0 0 0 0 0 + -3.1273 -4.8756 4.3019 N 0 0 0 0 0 0 + -0.7923 0.1954 -0.6517 O 0 0 0 0 0 0 + -0.9990 1.4225 -1.3603 C 0 0 0 0 0 0 + -2.3848 1.3623 -1.9974 C 0 0 0 0 0 0 + -2.7103 2.6433 -2.7616 C 0 0 0 0 0 0 + -4.1067 2.5848 -3.3711 C 0 0 0 0 0 0 + 3.6737 -0.6573 2.5223 O 0 0 0 0 0 0 + 4.7683 0.2571 2.5233 C 0 0 0 0 0 0 + -4.4399 3.8566 -4.1011 C 0 0 0 0 0 0 + -5.2223 4.7168 -3.7212 O 0 0 0 0 0 0 + -3.7737 3.9714 -5.2687 O 0 0 0 0 0 0 + 0.3608 -4.8179 1.6828 H 0 0 0 0 0 0 + 2.1829 -3.3033 1.9525 H 0 0 0 0 0 0 + 2.2656 -2.3890 3.4401 H 0 0 0 0 0 0 + -0.3793 -1.7728 0.8330 H 0 0 0 0 0 0 + 1.3824 1.9141 -0.4951 H 0 0 0 0 0 0 + 3.3077 1.5282 0.8902 H 0 0 0 0 0 0 + 0.8342 -1.5394 5.2511 H 0 0 0 0 0 0 + 0.0223 -0.6348 4.1264 H 0 0 0 0 0 0 + -3.4511 -5.7258 3.8652 H 0 0 0 0 0 0 + -3.6534 -4.4486 5.0497 H 0 0 0 0 0 0 + -0.2383 1.5323 -2.1425 H 0 0 0 0 0 0 + -0.9541 2.2724 -0.6680 H 0 0 0 0 0 0 + -3.1348 1.1850 -1.2159 H 0 0 0 0 0 0 + -2.4390 0.4946 -2.6681 H 0 0 0 0 0 0 + -1.9649 2.8028 -3.5500 H 0 0 0 0 0 0 + -2.6411 3.5061 -2.0875 H 0 0 0 0 0 0 + -4.8605 2.4390 -2.5883 H 0 0 0 0 0 0 + -4.2071 1.7447 -4.0673 H 0 0 0 0 0 0 + 5.5259 -0.1316 3.2103 H 0 0 0 0 0 0 + 4.4593 1.2408 2.8914 H 0 0 0 0 0 0 + 5.2229 0.3264 1.5298 H 0 0 0 0 0 0 + -4.0690 4.8253 -5.6674 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 26 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 27 1 0 0 0 + 7 28 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 29 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 30 1 0 0 0 + 12 13 2 0 0 0 + 12 31 1 0 0 0 + 13 21 1 0 0 0 + 14 32 1 0 0 0 + 14 33 1 0 0 0 + 15 34 1 0 0 0 + 15 35 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 36 1 0 0 0 + 17 37 1 0 0 0 + 18 19 1 0 0 0 + 18 38 1 0 0 0 + 18 39 1 0 0 0 + 19 20 1 0 0 0 + 19 40 1 0 0 0 + 19 41 1 0 0 0 + 20 23 1 0 0 0 + 20 42 1 0 0 0 + 20 43 1 0 0 0 + 21 22 1 0 0 0 + 22 44 1 0 0 0 + 22 45 1 0 0 0 + 22 46 1 0 0 0 + 23 24 2 0 0 0 + 23 25 1 0 0 0 + 25 47 1 0 0 0 +M END +> <Name> +29-3g + +> <Family> +Q + +> <PC_uM> +0.049000 + +> <TG_uM> +0.110000 + +> <RL_uM> +3.900000 + +> <set> +0 + +$$$$ +29-3i + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 53 54 0 0 0 0 0 0 0 0999 V2000 + -3.2298 -0.7290 5.2028 N 0 0 0 0 0 0 + -3.2696 -2.0616 5.1178 C 0 0 0 0 0 0 + -2.2044 -2.8338 4.9050 N 0 0 0 0 0 0 + -1.0223 -2.1981 4.7794 C 0 0 0 0 0 0 + -0.8665 -0.8284 4.8693 C 0 0 0 0 0 0 + -2.0340 -0.1226 5.0943 C 0 0 0 0 0 0 + 0.4931 -0.2026 4.7238 C 0 0 0 0 0 0 + 0.8737 0.3745 3.3684 C 0 0 0 0 0 0 + 0.1315 0.1105 2.2000 C 0 0 0 0 0 0 + 0.5220 0.6214 0.9576 C 0 0 0 0 0 0 + 1.6683 1.4058 0.8780 C 0 0 0 0 0 0 + 2.4246 1.6732 2.0240 C 0 0 0 0 0 0 + 2.0406 1.1607 3.2654 C 0 0 0 0 0 0 + -2.0650 1.2546 5.1493 N 0 0 0 0 0 0 + -4.4774 -2.6715 5.2591 N 0 0 0 0 0 0 + -0.2948 0.2875 -0.0896 O 0 0 0 0 0 0 + -0.1904 1.8093 -4.3311 C 0 0 0 0 0 0 + 1.2726 2.2439 -4.1965 C 0 0 0 0 0 0 + 1.4875 3.6495 -4.7587 C 0 0 0 0 0 0 + 2.7322 1.3613 4.4331 O 0 0 0 0 0 0 + 3.9017 2.1755 4.3736 C 0 0 0 0 0 0 + 2.8671 4.1909 -4.4871 C 0 0 0 0 0 0 + 3.1238 5.3534 -4.2012 O 0 0 0 0 0 0 + 3.8473 3.2828 -4.6593 O 0 0 0 0 0 0 + -0.4454 0.3682 -3.8746 C 0 0 0 0 0 0 + 0.1378 0.7017 -1.3925 C 0 0 0 0 0 0 + -0.8814 0.2118 -2.4149 C 0 0 0 0 0 0 + -0.1694 -2.8485 4.5936 H 0 0 0 0 0 0 + 1.2535 -0.9522 4.9844 H 0 0 0 0 0 0 + 0.5815 0.5795 5.4886 H 0 0 0 0 0 0 + -0.7663 -0.5034 2.2390 H 0 0 0 0 0 0 + 2.0132 1.8301 -0.0607 H 0 0 0 0 0 0 + 3.3139 2.2861 1.9043 H 0 0 0 0 0 0 + -1.2957 1.7530 5.5814 H 0 0 0 0 0 0 + -2.9798 1.6638 5.3095 H 0 0 0 0 0 0 + -4.5393 -3.6776 5.2129 H 0 0 0 0 0 0 + -5.2983 -2.1139 5.4394 H 0 0 0 0 0 0 + -0.4640 1.8805 -5.3915 H 0 0 0 0 0 0 + -0.8462 2.5032 -3.7929 H 0 0 0 0 0 0 + 1.9151 1.5325 -4.7291 H 0 0 0 0 0 0 + 1.5881 2.2243 -3.1491 H 0 0 0 0 0 0 + 0.7721 4.3377 -4.2939 H 0 0 0 0 0 0 + 1.3198 3.6657 -5.8407 H 0 0 0 0 0 0 + 4.3101 2.2434 5.3861 H 0 0 0 0 0 0 + 3.6596 3.1911 4.0436 H 0 0 0 0 0 0 + 4.6648 1.7188 3.7353 H 0 0 0 0 0 0 + 4.6937 3.7603 -4.4861 H 0 0 0 0 0 0 + 0.4321 -0.2590 -4.0714 H 0 0 0 0 0 0 + -1.2565 -0.0388 -4.4931 H 0 0 0 0 0 0 + 1.1186 0.2632 -1.6125 H 0 0 0 0 0 0 + 0.1853 1.7952 -1.4258 H 0 0 0 0 0 0 + -1.0973 -0.8476 -2.2257 H 0 0 0 0 0 0 + -1.8324 0.7343 -2.2514 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 28 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 7 30 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 31 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 32 1 0 0 0 + 12 13 2 0 0 0 + 12 33 1 0 0 0 + 13 20 1 0 0 0 + 14 34 1 0 0 0 + 14 35 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 16 26 1 0 0 0 + 17 18 1 0 0 0 + 17 25 1 0 0 0 + 17 38 1 0 0 0 + 17 39 1 0 0 0 + 18 19 1 0 0 0 + 18 40 1 0 0 0 + 18 41 1 0 0 0 + 19 22 1 0 0 0 + 19 42 1 0 0 0 + 19 43 1 0 0 0 + 20 21 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 21 46 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 24 47 1 0 0 0 + 25 27 1 0 0 0 + 25 48 1 0 0 0 + 25 49 1 0 0 0 + 26 27 1 0 0 0 + 26 50 1 0 0 0 + 26 51 1 0 0 0 + 27 52 1 0 0 0 + 27 53 1 0 0 0 +M END +> <Name> +29-3i + +> <Family> +Q + +> <PC_uM> +2.600000 + +> <TG_uM> +0.180000 + +> <RL_uM> +12.000000 + +> <set> +0 + +$$$$ +29-3h + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 51 0 0 0 0 0 0 0 0999 V2000 + -1.1959 -3.5225 3.9649 N 0 0 0 0 0 0 + -1.7822 -4.5373 3.3248 C 0 0 0 0 0 0 + -1.3077 -5.0973 2.2117 N 0 0 0 0 0 0 + -0.1628 -4.5811 1.7218 C 0 0 0 0 0 0 + 0.5198 -3.5276 2.2979 C 0 0 0 0 0 0 + -0.0564 -3.0228 3.4506 C 0 0 0 0 0 0 + 1.7861 -2.9981 1.6770 C 0 0 0 0 0 0 + 1.6437 -1.6520 0.9832 C 0 0 0 0 0 0 + 0.6243 -1.4703 0.0266 C 0 0 0 0 0 0 + 0.4472 -0.2489 -0.6257 C 0 0 0 0 0 0 + 1.3256 0.7956 -0.3628 C 0 0 0 0 0 0 + 2.3619 0.6257 0.5633 C 0 0 0 0 0 0 + 2.5304 -0.5882 1.2391 C 0 0 0 0 0 0 + 0.5258 -1.9818 4.1630 N 0 0 0 0 0 0 + -2.9365 -5.0392 3.8412 N 0 0 0 0 0 0 + -0.5989 -0.2052 -1.5046 O 0 0 0 0 0 0 + -3.0975 2.2211 -2.9738 C 0 0 0 0 0 0 + -3.4923 3.1437 -1.8182 C 0 0 0 0 0 0 + -4.2475 4.3676 -2.3288 C 0 0 0 0 0 0 + 3.5214 -0.8284 2.1539 O 0 0 0 0 0 0 + 4.4595 0.2187 2.4006 C 0 0 0 0 0 0 + -4.5358 5.3413 -1.2194 C 0 0 0 0 0 0 + -4.0536 6.4602 -1.1077 O 0 0 0 0 0 0 + -5.4230 4.8629 -0.3239 O 0 0 0 0 0 0 + -1.1019 1.1002 -1.8209 C 0 0 0 0 0 0 + -2.4470 0.9146 -2.5196 C 0 0 0 0 0 0 + 0.2001 -5.0563 0.8119 H 0 0 0 0 0 0 + 2.1690 -3.7115 0.9350 H 0 0 0 0 0 0 + 2.5505 -2.9720 2.4627 H 0 0 0 0 0 0 + -0.0573 -2.2864 -0.2060 H 0 0 0 0 0 0 + 1.2442 1.7545 -0.8694 H 0 0 0 0 0 0 + 3.0217 1.4729 0.7312 H 0 0 0 0 0 0 + 1.4270 -2.2177 4.5753 H 0 0 0 0 0 0 + 0.6267 -1.1221 3.6261 H 0 0 0 0 0 0 + -3.3999 -5.8042 3.3741 H 0 0 0 0 0 0 + -3.3247 -4.6395 4.6828 H 0 0 0 0 0 0 + -2.4184 2.7498 -3.6531 H 0 0 0 0 0 0 + -3.9950 1.9720 -3.5543 H 0 0 0 0 0 0 + -2.6008 3.4737 -1.2725 H 0 0 0 0 0 0 + -4.1159 2.5947 -1.1021 H 0 0 0 0 0 0 + -5.1928 4.0847 -2.8049 H 0 0 0 0 0 0 + -3.6528 4.8915 -3.0856 H 0 0 0 0 0 0 + 5.1941 -0.1565 3.1199 H 0 0 0 0 0 0 + 3.9676 1.0890 2.8474 H 0 0 0 0 0 0 + 4.9983 0.4912 1.4871 H 0 0 0 0 0 0 + -5.5393 5.5767 0.3485 H 0 0 0 0 0 0 + -0.4024 1.6120 -2.4922 H 0 0 0 0 0 0 + -1.2371 1.6826 -0.9019 H 0 0 0 0 0 0 + -2.3007 0.2686 -3.3948 H 0 0 0 0 0 0 + -3.1293 0.3634 -1.8602 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 27 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 7 29 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 30 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 31 1 0 0 0 + 12 13 2 0 0 0 + 12 32 1 0 0 0 + 13 20 1 0 0 0 + 14 33 1 0 0 0 + 14 34 1 0 0 0 + 15 35 1 0 0 0 + 15 36 1 0 0 0 + 16 25 1 0 0 0 + 17 18 1 0 0 0 + 17 26 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 1 0 0 0 + 18 39 1 0 0 0 + 18 40 1 0 0 0 + 19 22 1 0 0 0 + 19 41 1 0 0 0 + 19 42 1 0 0 0 + 20 21 1 0 0 0 + 21 43 1 0 0 0 + 21 44 1 0 0 0 + 21 45 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 24 46 1 0 0 0 + 25 26 1 0 0 0 + 25 47 1 0 0 0 + 25 48 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 +M END +> <Name> +29-3h + +> <Family> +Q + +> <PC_uM> +0.800000 + +> <TG_uM> +0.480000 + +> <RL_uM> +17.000000 + +> <set> +0 + +$$$$ +29-3j + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 56 57 0 0 0 0 0 0 0 0999 V2000 + -0.2887 -4.0755 4.5004 N 0 0 0 0 0 0 + -0.8932 -5.0814 3.8654 C 0 0 0 0 0 0 + -0.4129 -5.6748 2.7717 N 0 0 0 0 0 0 + 0.7522 -5.1935 2.2900 C 0 0 0 0 0 0 + 1.4474 -4.1430 2.8556 C 0 0 0 0 0 0 + 0.8724 -3.6149 3.9986 C 0 0 0 0 0 0 + 2.7251 -3.6390 2.2352 C 0 0 0 0 0 0 + 2.6130 -2.2805 1.5612 C 0 0 0 0 0 0 + 1.5930 -2.0648 0.6154 C 0 0 0 0 0 0 + 1.4380 -0.8320 -0.0208 C 0 0 0 0 0 0 + 2.3332 0.1937 0.2538 C 0 0 0 0 0 0 + 3.3743 -0.0116 1.1676 C 0 0 0 0 0 0 + 3.5261 -1.2407 1.8206 C 0 0 0 0 0 0 + 1.4688 -2.5770 4.7042 N 0 0 0 0 0 0 + -2.0786 -5.5292 4.3631 N 0 0 0 0 0 0 + 0.3912 -0.7689 -0.8946 O 0 0 0 0 0 0 + -4.0547 2.7735 -3.5030 C 0 0 0 0 0 0 + -4.4474 3.6980 -2.3479 C 0 0 0 0 0 0 + -5.2565 4.8949 -2.8376 C 0 0 0 0 0 0 + 4.5206 -1.5199 2.7218 O 0 0 0 0 0 0 + 5.5124 -0.5188 2.9437 C 0 0 0 0 0 0 + -5.6186 5.8120 -1.7010 C 0 0 0 0 0 0 + -5.1928 6.9477 -1.5325 O 0 0 0 0 0 0 + -6.4994 5.2540 -0.8450 O 0 0 0 0 0 0 + -3.3814 1.4837 -3.0319 C 0 0 0 0 0 0 + -0.0521 0.5388 -1.2769 C 0 0 0 0 0 0 + -2.0135 1.7014 -2.3814 C 0 0 0 0 0 0 + -1.3955 0.3649 -1.9785 C 0 0 0 0 0 0 + 1.1184 -5.6932 1.3945 H 0 0 0 0 0 0 + 3.0859 -4.3508 1.4803 H 0 0 0 0 0 0 + 3.4922 -3.6439 3.0177 H 0 0 0 0 0 0 + 0.8933 -2.8663 0.3775 H 0 0 0 0 0 0 + 2.2609 1.1626 -0.2330 H 0 0 0 0 0 0 + 4.0512 0.8200 1.3464 H 0 0 0 0 0 0 + 2.3815 -2.8101 5.0929 H 0 0 0 0 0 0 + 1.5526 -1.7132 4.1700 H 0 0 0 0 0 0 + -2.5730 -6.2677 3.8876 H 0 0 0 0 0 0 + -2.4935 -5.0650 5.1573 H 0 0 0 0 0 0 + -3.3957 3.3044 -4.2010 H 0 0 0 0 0 0 + -4.9554 2.5011 -4.0659 H 0 0 0 0 0 0 + -3.5514 4.0588 -1.8304 H 0 0 0 0 0 0 + -5.0291 3.1335 -1.6086 H 0 0 0 0 0 0 + -6.1783 4.5795 -3.3399 H 0 0 0 0 0 0 + -4.6750 5.4732 -3.5659 H 0 0 0 0 0 0 + 6.2520 -0.9351 3.6348 H 0 0 0 0 0 0 + 5.0723 0.3655 3.4151 H 0 0 0 0 0 0 + 6.0314 -0.2630 2.0140 H 0 0 0 0 0 0 + -6.6594 5.9253 -0.1381 H 0 0 0 0 0 0 + -3.2611 0.8228 -3.8985 H 0 0 0 0 0 0 + -4.0442 0.9645 -2.3292 H 0 0 0 0 0 0 + 0.6731 0.9916 -1.9638 H 0 0 0 0 0 0 + -0.1788 1.1752 -0.3914 H 0 0 0 0 0 0 + -2.1099 2.3331 -1.4924 H 0 0 0 0 0 0 + -1.3476 2.2218 -3.0808 H 0 0 0 0 0 0 + -2.0777 -0.1789 -1.3141 H 0 0 0 0 0 0 + -1.2655 -0.2741 -2.8612 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 29 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 30 1 0 0 0 + 7 31 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 32 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 33 1 0 0 0 + 12 13 2 0 0 0 + 12 34 1 0 0 0 + 13 20 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 15 37 1 0 0 0 + 15 38 1 0 0 0 + 16 26 1 0 0 0 + 17 18 1 0 0 0 + 17 25 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 1 0 0 0 + 18 41 1 0 0 0 + 18 42 1 0 0 0 + 19 22 1 0 0 0 + 19 43 1 0 0 0 + 19 44 1 0 0 0 + 20 21 1 0 0 0 + 21 45 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 24 48 1 0 0 0 + 25 27 1 0 0 0 + 25 49 1 0 0 0 + 25 50 1 0 0 0 + 26 28 1 0 0 0 + 26 51 1 0 0 0 + 26 52 1 0 0 0 + 27 28 1 0 0 0 + 27 53 1 0 0 0 + 27 54 1 0 0 0 + 28 55 1 0 0 0 + 28 56 1 0 0 0 +M END +> <Name> +29-3j + +> <Family> +Q + +> <PC_uM> +7.100000 + +> <TG_uM> +0.360000 + +> <RL_uM> +12.000000 + +> <set> +0 + +$$$$ +29-3k + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 59 60 0 0 0 0 0 0 0 0999 V2000 + -3.9242 -1.2615 6.2083 N 0 0 0 0 0 0 + -3.5661 -2.5472 6.1629 C 0 0 0 0 0 0 + -2.3143 -2.9735 5.9974 N 0 0 0 0 0 0 + -1.3710 -2.0199 5.8598 C 0 0 0 0 0 0 + -1.6317 -0.6625 5.8832 C 0 0 0 0 0 0 + -2.9619 -0.3306 6.0692 C 0 0 0 0 0 0 + -0.5153 0.3321 5.7019 C 0 0 0 0 0 0 + 0.1080 0.3162 4.3151 C 0 0 0 0 0 0 + -0.7193 0.5340 3.1946 C 0 0 0 0 0 0 + -0.2115 0.5184 1.8949 C 0 0 0 0 0 0 + 1.1496 0.3076 1.7061 C 0 0 0 0 0 0 + 1.9915 0.1107 2.8075 C 0 0 0 0 0 0 + 1.4855 0.1222 4.1119 C 0 0 0 0 0 0 + -3.3918 0.9889 6.1223 N 0 0 0 0 0 0 + -4.5426 -3.4848 6.2899 N 0 0 0 0 0 0 + -1.1422 0.7226 0.9143 O 0 0 0 0 0 0 + 0.3522 2.2559 -5.6505 C 0 0 0 0 0 0 + 1.7867 2.4178 -5.1391 C 0 0 0 0 0 0 + 2.5402 3.4898 -5.9258 C 0 0 0 0 0 0 + 2.2521 -0.0642 5.2319 O 0 0 0 0 0 0 + 3.6680 0.0090 5.0684 C 0 0 0 0 0 0 + 3.9533 3.6679 -5.4267 C 0 0 0 0 0 0 + 4.5586 2.9467 -4.6461 O 0 0 0 0 0 0 + 4.5371 4.7604 -5.9667 O 0 0 0 0 0 0 + -0.4239 1.1490 -4.9307 C 0 0 0 0 0 0 + -0.7255 1.4797 -3.4664 C 0 0 0 0 0 0 + -1.5947 0.3983 -2.8201 C 0 0 0 0 0 0 + -0.6940 0.5641 -0.4373 C 0 0 0 0 0 0 + -1.9118 0.6871 -1.3520 C 0 0 0 0 0 0 + -0.3578 -2.3926 5.7218 H 0 0 0 0 0 0 + 0.2313 0.1300 6.4791 H 0 0 0 0 0 0 + -0.8549 1.3558 5.8987 H 0 0 0 0 0 0 + -1.7853 0.7090 3.3352 H 0 0 0 0 0 0 + 1.5993 0.2936 0.7164 H 0 0 0 0 0 0 + 3.0462 -0.0582 2.6037 H 0 0 0 0 0 0 + -3.0073 1.5214 6.9006 H 0 0 0 0 0 0 + -3.2505 1.5108 5.2591 H 0 0 0 0 0 0 + -4.3067 -4.4647 6.2447 H 0 0 0 0 0 0 + -5.5013 -3.1930 6.4038 H 0 0 0 0 0 0 + 0.3803 2.0132 -6.7207 H 0 0 0 0 0 0 + -0.1874 3.2062 -5.5574 H 0 0 0 0 0 0 + 2.3157 1.4600 -5.2175 H 0 0 0 0 0 0 + 1.7839 2.6913 -4.0777 H 0 0 0 0 0 0 + 2.0166 4.4468 -5.8244 H 0 0 0 0 0 0 + 2.5839 3.2195 -6.9861 H 0 0 0 0 0 0 + 4.1197 -0.0046 6.0649 H 0 0 0 0 0 0 + 3.9638 0.9450 4.5827 H 0 0 0 0 0 0 + 4.0426 -0.8603 4.5195 H 0 0 0 0 0 0 + 5.4496 4.7934 -5.5868 H 0 0 0 0 0 0 + 0.1370 0.2093 -4.9885 H 0 0 0 0 0 0 + -1.3676 0.9854 -5.4639 H 0 0 0 0 0 0 + -1.2418 2.4459 -3.4065 H 0 0 0 0 0 0 + 0.2147 1.5764 -2.9145 H 0 0 0 0 0 0 + -1.1017 -0.5777 -2.9039 H 0 0 0 0 0 0 + -2.5412 0.3240 -3.3693 H 0 0 0 0 0 0 + -0.2427 -0.4260 -0.5705 H 0 0 0 0 0 0 + 0.0356 1.3475 -0.6710 H 0 0 0 0 0 0 + -2.6793 -0.0198 -1.0102 H 0 0 0 0 0 0 + -2.3596 1.6827 -1.2417 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 30 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 31 1 0 0 0 + 7 32 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 33 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 34 1 0 0 0 + 12 13 2 0 0 0 + 12 35 1 0 0 0 + 13 20 1 0 0 0 + 14 36 1 0 0 0 + 14 37 1 0 0 0 + 15 38 1 0 0 0 + 15 39 1 0 0 0 + 16 28 1 0 0 0 + 17 18 1 0 0 0 + 17 25 1 0 0 0 + 17 40 1 0 0 0 + 17 41 1 0 0 0 + 18 19 1 0 0 0 + 18 42 1 0 0 0 + 18 43 1 0 0 0 + 19 22 1 0 0 0 + 19 44 1 0 0 0 + 19 45 1 0 0 0 + 20 21 1 0 0 0 + 21 46 1 0 0 0 + 21 47 1 0 0 0 + 21 48 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 24 49 1 0 0 0 + 25 26 1 0 0 0 + 25 50 1 0 0 0 + 25 51 1 0 0 0 + 26 27 1 0 0 0 + 26 52 1 0 0 0 + 26 53 1 0 0 0 + 27 29 1 0 0 0 + 27 54 1 0 0 0 + 27 55 1 0 0 0 + 28 29 1 0 0 0 + 28 56 1 0 0 0 + 28 57 1 0 0 0 + 29 58 1 0 0 0 + 29 59 1 0 0 0 +M END +> <Name> +29-3k + +> <Family> +Q + +> <PC_uM> +4.800000 + +> <TG_uM> +0.430000 + +> <RL_uM> +12.000000 + +> <set> +0 + +$$$$ +29-3f + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 44 45 0 0 0 0 0 0 0 0999 V2000 + -1.9399 -1.7265 4.6344 N 0 0 0 0 0 0 + -2.6653 -2.1994 3.6174 C 0 0 0 0 0 0 + -2.2145 -2.3228 2.3692 N 0 0 0 0 0 0 + -0.9456 -1.9254 2.1469 C 0 0 0 0 0 0 + -0.1122 -1.4122 3.1218 C 0 0 0 0 0 0 + -0.6785 -1.3279 4.3812 C 0 0 0 0 0 0 + 1.2810 -0.9586 2.7823 C 0 0 0 0 0 0 + 1.3443 0.4596 2.2435 C 0 0 0 0 0 0 + 1.1524 0.6680 0.8610 C 0 0 0 0 0 0 + 1.1773 1.9521 0.3173 C 0 0 0 0 0 0 + 1.3698 3.0421 1.1637 C 0 0 0 0 0 0 + 1.5684 2.8541 2.5346 C 0 0 0 0 0 0 + 1.5722 1.5675 3.0803 C 0 0 0 0 0 0 + 0.0502 -0.8875 5.4796 N 0 0 0 0 0 0 + -3.9457 -2.5833 3.8698 N 0 0 0 0 0 0 + 1.0211 2.2634 -1.0050 O 0 0 0 0 0 0 + 1.0264 1.1668 -1.9268 C 0 0 0 0 0 0 + 1.0724 1.7392 -3.3383 C 0 0 0 0 0 0 + 1.0859 0.6346 -4.3846 C 0 0 0 0 0 0 + 1.7648 1.2982 4.4097 O 0 0 0 0 0 0 + 2.3761 2.3227 5.1951 C 0 0 0 0 0 0 + 1.2133 1.2104 -5.7664 C 0 0 0 0 0 0 + 2.2356 1.2438 -6.4361 O 0 0 0 0 0 0 + 0.0513 1.7208 -6.2222 O 0 0 0 0 0 0 + -0.6052 -2.0398 1.1195 H 0 0 0 0 0 0 + 1.7101 -1.6427 2.0359 H 0 0 0 0 0 0 + 1.9486 -1.0704 3.6457 H 0 0 0 0 0 0 + 0.9857 -0.2002 0.2276 H 0 0 0 0 0 0 + 1.3735 4.0529 0.7590 H 0 0 0 0 0 0 + 1.7107 3.7381 3.1509 H 0 0 0 0 0 0 + 0.7745 -1.5389 5.7786 H 0 0 0 0 0 0 + 0.4765 0.0306 5.3398 H 0 0 0 0 0 0 + -4.5196 -2.9344 3.1175 H 0 0 0 0 0 0 + -4.3151 -2.4978 4.8048 H 0 0 0 0 0 0 + 0.1138 0.5727 -1.7963 H 0 0 0 0 0 0 + 1.9115 0.5392 -1.7673 H 0 0 0 0 0 0 + 1.9585 2.3768 -3.4446 H 0 0 0 0 0 0 + 0.2145 2.4060 -3.4926 H 0 0 0 0 0 0 + 0.1786 0.0209 -4.3366 H 0 0 0 0 0 0 + 1.9320 -0.0438 -4.2249 H 0 0 0 0 0 0 + 2.6251 1.8871 6.1679 H 0 0 0 0 0 0 + 1.6796 3.1486 5.3672 H 0 0 0 0 0 0 + 3.3069 2.6750 4.7389 H 0 0 0 0 0 0 + 0.2392 2.0670 -7.1277 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 25 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 26 1 0 0 0 + 7 27 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 2 0 0 0 + 10 16 1 0 0 0 + 11 12 1 0 0 0 + 11 29 1 0 0 0 + 12 13 2 0 0 0 + 12 30 1 0 0 0 + 13 20 1 0 0 0 + 14 31 1 0 0 0 + 14 32 1 0 0 0 + 15 33 1 0 0 0 + 15 34 1 0 0 0 + 16 17 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 17 36 1 0 0 0 + 18 19 1 0 0 0 + 18 37 1 0 0 0 + 18 38 1 0 0 0 + 19 22 1 0 0 0 + 19 39 1 0 0 0 + 19 40 1 0 0 0 + 20 21 1 0 0 0 + 21 41 1 0 0 0 + 21 42 1 0 0 0 + 21 43 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 24 44 1 0 0 0 +M END +> <Name> +29-3f + +> <Family> +Q + +> <PC_uM> +0.250000 + +> <TG_uM> +0.180000 + +> <RL_uM> +2.600000 + +> <set> +1 + +$$$$ +46-168820 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -3.9086 1.8060 -0.1805 N 0 0 0 0 0 0 + -3.8024 2.1136 -1.4754 C 0 0 0 0 0 0 + -2.6819 2.5414 -2.0564 N 0 0 0 0 0 0 + -1.6037 2.6643 -1.2561 C 0 0 0 0 0 0 + -1.6026 2.3692 0.0938 C 0 0 0 0 0 0 + -2.8111 1.9162 0.5893 C 0 0 0 0 0 0 + -0.3563 2.5559 0.9149 C 0 0 0 0 0 0 + 0.7696 1.6001 0.5608 C 0 0 0 0 0 0 + 0.5941 0.2123 0.6849 C 0 0 0 0 0 0 + 1.6271 -0.6737 0.3647 C 0 0 0 0 0 0 + 2.8628 -0.1536 -0.0648 C 0 0 0 0 0 0 + 3.0629 1.2349 -0.1844 C 0 0 0 0 0 0 + 2.0092 2.0998 0.1295 C 0 0 0 0 0 0 + -2.9985 1.6141 1.9214 N 0 0 0 0 0 0 + -4.9102 1.9830 -2.2544 N 0 0 0 0 0 0 + 4.2996 1.6491 -0.6115 O 0 0 0 0 0 0 + 4.5337 3.0524 -0.7038 C 0 0 0 0 0 0 + 4.2919 -1.3532 -0.4957 Br 0 0 0 0 0 0 + 1.5237 -2.0391 0.4528 O 0 0 0 0 0 0 + 0.2943 -4.1174 0.6327 C 0 0 0 0 0 0 + -0.3231 -4.8617 1.3955 O 0 0 0 0 0 0 + 1.0364 -4.6239 -0.3942 N 0 0 0 0 0 0 + 0.2343 -2.5920 0.7131 C 0 0 0 0 0 0 + -0.7045 3.0255 -1.7518 H 0 0 0 0 0 0 + -0.5563 2.4592 1.9882 H 0 0 0 0 0 0 + -0.0242 3.5951 0.7863 H 0 0 0 0 0 0 + -0.3665 -0.1517 1.0404 H 0 0 0 0 0 0 + 2.1270 3.1780 0.0498 H 0 0 0 0 0 0 + -2.2587 1.1472 2.4335 H 0 0 0 0 0 0 + -3.9354 1.3047 2.1639 H 0 0 0 0 0 0 + -4.8593 2.2056 -3.2372 H 0 0 0 0 0 0 + -5.7736 1.6607 -1.8442 H 0 0 0 0 0 0 + 5.5612 3.1953 -1.0511 H 0 0 0 0 0 0 + 4.4436 3.5304 0.2769 H 0 0 0 0 0 0 + 3.8670 3.5151 -1.4386 H 0 0 0 0 0 0 + 1.5696 -4.0222 -1.0131 H 0 0 0 0 0 0 + 1.1201 -5.6236 -0.5351 H 0 0 0 0 0 0 + -0.4944 -2.2554 -0.0339 H 0 0 0 0 0 0 + -0.0903 -2.3262 1.7254 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 24 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 1 0 0 0 + 7 25 1 0 0 0 + 7 26 1 0 0 0 + 8 9 2 0 0 0 + 8 13 1 0 0 0 + 9 10 1 0 0 0 + 9 27 1 0 0 0 + 10 11 2 0 0 0 + 10 19 1 0 0 0 + 11 12 1 0 0 0 + 11 18 1 0 0 0 + 12 13 2 0 0 0 + 12 16 1 0 0 0 + 13 28 1 0 0 0 + 14 29 1 0 0 0 + 14 30 1 0 0 0 + 15 31 1 0 0 0 + 15 32 1 0 0 0 + 16 17 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 + 19 23 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 20 23 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 +M END +> <Name> +46-168820 + +> <Family> +Q + +> <PC_uM> +14.000000 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +2 + +$$$$ +47-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 54 0 0 0 0 0 0 0 0999 V2000 + -1.6953 -2.2680 1.1892 C 0 0 0 0 0 0 + -3.0472 -2.4040 1.1858 N 0 0 0 0 0 0 + -3.9209 -1.5774 0.4843 C 0 0 0 0 0 0 + -3.4216 -0.5148 -0.2609 C 0 0 0 0 0 0 + -1.9532 -0.2657 -0.2412 C 0 0 0 0 0 0 + -1.3492 0.9295 -0.9333 C 0 0 0 0 0 0 + 0.0857 1.2491 -0.4918 C 0 0 0 0 0 0 + 0.8918 0.0252 -0.4284 N 0 0 0 0 0 0 + 0.3673 -1.0440 0.4481 C 0 0 0 0 0 0 + -1.1381 -1.1220 0.4140 C 0 0 0 0 0 0 + -6.0772 -1.1799 -0.0989 C 0 0 0 0 0 0 + -5.2179 -1.9203 0.5876 N 0 0 0 0 0 0 + -4.4155 0.1642 -0.9626 C 0 0 0 0 0 0 + -5.7241 -0.1557 -0.8717 N 0 0 0 0 0 0 + -0.9684 -3.0433 1.8089 O 0 0 0 0 0 0 + 2.2775 0.0924 -0.5866 C 0 0 0 0 0 0 + 3.0010 1.2806 -0.3990 C 0 0 0 0 0 0 + 4.3901 1.3213 -0.5661 C 0 0 0 0 0 0 + 5.1035 0.1666 -0.8922 C 0 0 0 0 0 0 + 4.4033 -1.0135 -1.1421 C 0 0 0 0 0 0 + 3.0124 -1.0469 -0.9641 C 0 0 0 0 0 0 + 4.9836 -2.2033 -1.4994 O 0 0 0 0 0 0 + 5.8473 -2.0966 -2.6349 C 0 0 0 0 0 0 + 6.4689 0.2221 -0.9932 O 0 0 0 0 0 0 + 7.0634 -0.1050 0.2682 C 0 0 0 0 0 0 + 5.0387 2.5043 -0.3126 O 0 0 0 0 0 0 + 5.2386 3.2212 -1.5362 C 0 0 0 0 0 0 + -7.3985 -1.4912 -0.0129 N 0 0 0 0 0 0 + -4.1735 1.2357 -1.8075 N 0 0 0 0 0 0 + -3.4582 -3.1676 1.7076 H 0 0 0 0 0 0 + -1.9324 1.8324 -0.7301 H 0 0 0 0 0 0 + -1.3559 0.7493 -2.0154 H 0 0 0 0 0 0 + 0.0795 1.7374 0.4915 H 0 0 0 0 0 0 + 0.4967 1.9621 -1.2173 H 0 0 0 0 0 0 + 0.6974 -0.8548 1.4776 H 0 0 0 0 0 0 + 0.7618 -2.0172 0.1361 H 0 0 0 0 0 0 + 2.5008 2.1958 -0.0909 H 0 0 0 0 0 0 + 2.4986 -1.9852 -1.1662 H 0 0 0 0 0 0 + 5.8371 -3.0624 -3.1495 H 0 0 0 0 0 0 + 6.8743 -1.9034 -2.3123 H 0 0 0 0 0 0 + 5.5124 -1.3338 -3.3470 H 0 0 0 0 0 0 + 8.1493 -0.0478 0.1487 H 0 0 0 0 0 0 + 6.8085 -1.1257 0.5731 H 0 0 0 0 0 0 + 6.7684 0.6106 1.0434 H 0 0 0 0 0 0 + 5.7321 4.1665 -1.2917 H 0 0 0 0 0 0 + 4.2821 3.4513 -2.0186 H 0 0 0 0 0 0 + 5.8883 2.6661 -2.2212 H 0 0 0 0 0 0 + -8.0747 -0.9477 -0.5287 H 0 0 0 0 0 0 + -7.6946 -2.2660 0.5619 H 0 0 0 0 0 0 + -3.5457 1.0386 -2.5830 H 0 0 0 0 0 0 + -3.9068 2.0984 -1.3402 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 10 1 0 0 0 + 1 15 2 0 0 0 + 2 3 1 0 0 0 + 2 30 1 0 0 0 + 3 4 2 0 0 0 + 3 12 1 0 0 0 + 4 5 1 0 0 0 + 4 13 1 0 0 0 + 5 6 1 0 0 0 + 5 10 2 0 0 0 + 6 7 1 0 0 0 + 6 31 1 0 0 0 + 6 32 1 0 0 0 + 7 8 1 0 0 0 + 7 33 1 0 0 0 + 7 34 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 1 0 0 0 + 9 35 1 0 0 0 + 9 36 1 0 0 0 + 11 12 2 0 0 0 + 11 14 1 0 0 0 + 11 28 1 0 0 0 + 13 14 2 0 0 0 + 13 29 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 18 19 2 0 0 0 + 18 26 1 0 0 0 + 19 20 1 0 0 0 + 19 24 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 27 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 +M END +> <Name> +47-5 + +> <Family> +misc + +> <PC_uM> +>5 + +> <TG_uM> +N/A + +> <RL_uM> +>5 + +> <set> +1 + +$$$$ +47-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 52 0 0 0 0 0 0 0 0999 V2000 + -1.9056 -1.4056 -0.5126 C 0 0 0 0 0 0 + -3.0499 -1.7311 -1.1936 N 0 0 0 0 0 0 + -3.5129 -0.9026 -2.0665 C 0 0 0 0 0 0 + -2.9607 0.4129 -2.4497 C 0 0 0 0 0 0 + -1.7141 0.6663 -2.0073 C 0 0 0 0 0 0 + -0.8597 1.8731 -2.3426 C 0 0 0 0 0 0 + 0.6555 1.5949 -2.3749 C 0 0 0 0 0 0 + 1.0740 0.7954 -1.2015 N 0 0 0 0 0 0 + 0.1908 -0.1602 -0.7089 C 0 0 0 0 0 0 + -1.0931 -0.2850 -1.0887 C 0 0 0 0 0 0 + -5.2593 -0.5391 -3.5475 C 0 0 0 0 0 0 + -4.6272 -1.3174 -2.7321 N 0 0 0 0 0 0 + -3.8432 1.2599 -3.2885 C 0 0 0 0 0 0 + -4.9270 0.7538 -3.8011 N 0 0 0 0 0 0 + -1.5492 -2.0223 0.4877 O 0 0 0 0 0 0 + 2.4174 0.9187 -0.7692 C 0 0 0 0 0 0 + 2.7721 0.6597 0.5720 C 0 0 0 0 0 0 + 4.0972 0.7514 1.0207 C 0 0 0 0 0 0 + 5.1004 1.1114 0.1092 C 0 0 0 0 0 0 + 4.7697 1.4263 -1.2119 C 0 0 0 0 0 0 + 3.4469 1.2986 -1.6462 C 0 0 0 0 0 0 + 5.6753 1.7963 -2.1727 O 0 0 0 0 0 0 + 6.4795 2.9169 -1.7922 C 0 0 0 0 0 0 + 6.4044 1.1814 0.5373 O 0 0 0 0 0 0 + 7.0548 -0.0762 0.3195 C 0 0 0 0 0 0 + 4.5099 0.5124 2.3075 O 0 0 0 0 0 0 + 3.5233 0.0780 3.2416 C 0 0 0 0 0 0 + -6.3401 -1.0157 -4.1923 N 0 0 0 0 0 0 + -3.6346 2.5818 -3.5403 N 0 0 0 0 0 0 + -1.0576 2.6487 -1.5914 H 0 0 0 0 0 0 + -1.1166 2.2826 -3.3235 H 0 0 0 0 0 0 + 1.1673 2.5650 -2.4005 H 0 0 0 0 0 0 + 0.9106 1.0480 -3.2920 H 0 0 0 0 0 0 + 0.6283 -0.8688 -0.0082 H 0 0 0 0 0 0 + 1.9810 0.4065 1.2721 H 0 0 0 0 0 0 + 3.2385 1.4938 -2.6960 H 0 0 0 0 0 0 + 6.7275 3.4701 -2.7034 H 0 0 0 0 0 0 + 7.4172 2.5715 -1.3473 H 0 0 0 0 0 0 + 5.9567 3.6017 -1.1146 H 0 0 0 0 0 0 + 8.0934 0.0263 0.6475 H 0 0 0 0 0 0 + 7.0595 -0.3438 -0.7426 H 0 0 0 0 0 0 + 6.5873 -0.8708 0.9107 H 0 0 0 0 0 0 + 4.0255 -0.0982 4.1979 H 0 0 0 0 0 0 + 3.0698 -0.8668 2.9244 H 0 0 0 0 0 0 + 2.7652 0.8517 3.4006 H 0 0 0 0 0 0 + -6.8645 -0.4322 -4.8318 H 0 0 0 0 0 0 + -6.6557 -1.9675 -4.0522 H 0 0 0 0 0 0 + -4.3083 3.0927 -4.1027 H 0 0 0 0 0 0 + -2.9736 3.1570 -3.0334 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 10 1 0 0 0 + 1 15 2 0 0 0 + 2 3 2 0 0 0 + 3 4 1 0 0 0 + 3 12 1 0 0 0 + 4 5 2 0 0 0 + 4 13 1 0 0 0 + 5 6 1 0 0 0 + 5 10 1 0 0 0 + 6 7 1 0 0 0 + 6 30 1 0 0 0 + 6 31 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 7 33 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 34 1 0 0 0 + 11 12 2 0 0 0 + 11 14 1 0 0 0 + 11 28 1 0 0 0 + 13 14 2 0 0 0 + 13 29 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 35 1 0 0 0 + 18 19 2 0 0 0 + 18 26 1 0 0 0 + 19 20 1 0 0 0 + 19 24 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 21 36 1 0 0 0 + 22 23 1 0 0 0 + 23 37 1 0 0 0 + 23 38 1 0 0 0 + 23 39 1 0 0 0 + 24 25 1 0 0 0 + 25 40 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 26 27 1 0 0 0 + 27 43 1 0 0 0 + 27 44 1 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 + 29 48 1 0 0 0 + 29 49 1 0 0 0 +M END +> <Name> +47-6 + +> <Family> +misc + +> <PC_uM> +1.280000 + +> <TG_uM> +1.120000 + +> <RL_uM> +0.240000 + +> <set> +1 + +$$$$ +47-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 47 50 0 0 0 0 0 0 0 0999 V2000 + -1.9007 -2.3013 -0.8953 C 0 0 0 0 0 0 + -3.2501 -2.1563 -1.0661 N 0 0 0 0 0 0 + -3.7898 -1.0014 -0.8762 C 0 0 0 0 0 0 + -3.1358 0.2617 -0.4722 C 0 0 0 0 0 0 + -1.7879 0.2506 -0.5225 C 0 0 0 0 0 0 + -0.9286 1.4387 -0.3953 C 0 0 0 0 0 0 + 0.4077 1.2803 -0.4207 C 0 0 0 0 0 0 + 1.0285 0.0417 -0.5725 N 0 0 0 0 0 0 + 0.2293 -1.0913 -0.7442 C 0 0 0 0 0 0 + -1.1185 -1.0442 -0.7462 C 0 0 0 0 0 0 + -5.8208 0.1200 -0.9230 C 0 0 0 0 0 0 + -5.1270 -0.9484 -1.1354 N 0 0 0 0 0 0 + -4.0601 1.3726 -0.1268 C 0 0 0 0 0 0 + -5.3319 1.2645 -0.3818 N 0 0 0 0 0 0 + -1.3634 -3.4058 -0.8938 O 0 0 0 0 0 0 + 2.4549 -0.0626 -0.5781 C 0 0 0 0 0 0 + 3.1543 -0.4653 0.5849 C 0 0 0 0 0 0 + 4.5551 -0.5629 0.5793 C 0 0 0 0 0 0 + 5.2695 -0.3082 -0.5965 C 0 0 0 0 0 0 + 4.6006 0.1353 -1.7427 C 0 0 0 0 0 0 + 3.1998 0.2345 -1.7445 C 0 0 0 0 0 0 + 5.3133 0.3881 -2.8924 O 0 0 0 0 0 0 + 5.8561 1.7133 -2.8576 C 0 0 0 0 0 0 + 6.6373 -0.4409 -0.6103 O 0 0 0 0 0 0 + 6.9962 -1.7714 -1.0005 C 0 0 0 0 0 0 + 5.2221 -0.9889 1.7050 O 0 0 0 0 0 0 + 5.7622 0.1311 2.4163 C 0 0 0 0 0 0 + -7.1307 0.1161 -1.2310 N 0 0 0 0 0 0 + -3.6959 2.5190 0.5135 N 0 0 0 0 0 0 + 2.3892 0.7000 -3.2122 Cl 0 0 0 0 0 0 + 2.2883 -0.8339 2.0487 Cl 0 0 0 0 0 0 + -1.3366 2.4394 -0.3468 H 0 0 0 0 0 0 + 1.0775 2.1339 -0.3444 H 0 0 0 0 0 0 + 0.7790 -2.0201 -0.8779 H 0 0 0 0 0 0 + 6.3114 1.9117 -3.8324 H 0 0 0 0 0 0 + 6.6365 1.8006 -2.0948 H 0 0 0 0 0 0 + 5.0740 2.4617 -2.6888 H 0 0 0 0 0 0 + 8.0884 -1.8342 -1.0033 H 0 0 0 0 0 0 + 6.6397 -1.9978 -2.0112 H 0 0 0 0 0 0 + 6.6148 -2.5097 -0.2870 H 0 0 0 0 0 0 + 6.1605 -0.2389 3.3657 H 0 0 0 0 0 0 + 4.9897 0.8756 2.6387 H 0 0 0 0 0 0 + 6.5849 0.5918 1.8603 H 0 0 0 0 0 0 + -7.7067 0.9321 -1.0666 H 0 0 0 0 0 0 + -7.5729 -0.7036 -1.6273 H 0 0 0 0 0 0 + -4.4081 3.2068 0.7379 H 0 0 0 0 0 0 + -2.8297 2.6162 1.0304 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 10 1 0 0 0 + 1 15 2 0 0 0 + 2 3 2 0 0 0 + 3 4 1 0 0 0 + 3 12 1 0 0 0 + 4 5 2 0 0 0 + 4 13 1 0 0 0 + 5 6 1 0 0 0 + 5 10 1 0 0 0 + 6 7 2 0 0 0 + 6 32 1 0 0 0 + 7 8 1 0 0 0 + 7 33 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 9 10 2 0 0 0 + 9 34 1 0 0 0 + 11 12 2 0 0 0 + 11 14 1 0 0 0 + 11 28 1 0 0 0 + 13 14 2 0 0 0 + 13 29 1 0 0 0 + 16 17 2 0 0 0 + 16 21 1 0 0 0 + 17 18 1 0 0 0 + 17 31 1 0 0 0 + 18 19 2 0 0 0 + 18 26 1 0 0 0 + 19 20 1 0 0 0 + 19 24 1 0 0 0 + 20 21 2 0 0 0 + 20 22 1 0 0 0 + 21 30 1 0 0 0 + 22 23 1 0 0 0 + 23 35 1 0 0 0 + 23 36 1 0 0 0 + 23 37 1 0 0 0 + 24 25 1 0 0 0 + 25 38 1 0 0 0 + 25 39 1 0 0 0 + 25 40 1 0 0 0 + 26 27 1 0 0 0 + 27 41 1 0 0 0 + 27 42 1 0 0 0 + 27 43 1 0 0 0 + 28 44 1 0 0 0 + 28 45 1 0 0 0 + 29 46 1 0 0 0 + 29 47 1 0 0 0 +M END +> <Name> +47-8 + +> <Family> +misc + +> <PC_uM> +>1 + +> <TG_uM> +2.300000 + +> <RL_uM> +0.500000 + +> <set> +2 + +$$$$ +47-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 53 0 0 0 0 0 0 0 0999 V2000 + -1.2199 -2.0295 1.8119 C 0 0 0 0 0 0 + -2.5558 -2.1611 1.9628 N 0 0 0 0 0 0 + -3.3422 -1.1021 1.7779 C 0 0 0 0 0 0 + -2.8321 0.1621 1.4558 C 0 0 0 0 0 0 + -1.3986 0.2971 1.3526 C 0 0 0 0 0 0 + -0.7179 1.6141 1.0469 C 0 0 0 0 0 0 + 0.7691 1.6221 1.4114 C 0 0 0 0 0 0 + 1.4244 0.4449 0.8271 N 0 0 0 0 0 0 + 0.9136 -0.8412 1.3253 C 0 0 0 0 0 0 + -0.5885 -0.8412 1.4927 C 0 0 0 0 0 0 + -5.4922 -0.3703 1.7375 C 0 0 0 0 0 0 + -4.6309 -1.3592 1.9212 N 0 0 0 0 0 0 + -3.8408 1.1300 1.2616 C 0 0 0 0 0 0 + -5.1469 0.8669 1.4111 N 0 0 0 0 0 0 + 2.6880 0.5504 0.2590 C 0 0 0 0 0 0 + 3.6609 -0.4605 0.4021 C 0 0 0 0 0 0 + 4.9330 -0.3678 -0.1849 C 0 0 0 0 0 0 + 5.2537 0.7688 -0.9347 C 0 0 0 0 0 0 + 4.3214 1.7955 -1.0684 C 0 0 0 0 0 0 + 3.0455 1.6682 -0.5120 C 0 0 0 0 0 0 + 4.6081 2.9170 -1.8036 O 0 0 0 0 0 0 + 5.1822 3.9185 -0.9552 C 0 0 0 0 0 0 + 6.5083 0.8849 -1.4843 O 0 0 0 0 0 0 + 6.4687 0.5445 -2.8751 C 0 0 0 0 0 0 + 5.9161 -1.3197 -0.0883 O 0 0 0 0 0 0 + 5.5609 -2.5616 0.5150 C 0 0 0 0 0 0 + -6.8170 -0.6411 1.8884 N 0 0 0 0 0 0 + -3.5795 2.4462 0.9127 N 0 0 0 0 0 0 + -0.6483 -2.9459 1.9598 H 0 0 0 0 0 0 + -1.1733 2.4249 1.6209 H 0 0 0 0 0 0 + -0.8325 1.8229 -0.0232 H 0 0 0 0 0 0 + 0.8930 1.5861 2.5026 H 0 0 0 0 0 0 + 1.2022 2.5741 1.0898 H 0 0 0 0 0 0 + 1.3771 -1.0674 2.2940 H 0 0 0 0 0 0 + 1.1622 -1.6377 0.6113 H 0 0 0 0 0 0 + 3.4221 -1.3289 1.0080 H 0 0 0 0 0 0 + 2.3248 2.4576 -0.7113 H 0 0 0 0 0 0 + 5.4800 4.7589 -1.5884 H 0 0 0 0 0 0 + 6.0742 3.5464 -0.4394 H 0 0 0 0 0 0 + 4.4449 4.2806 -0.2310 H 0 0 0 0 0 0 + 7.5004 0.4157 -3.2183 H 0 0 0 0 0 0 + 6.0167 1.3524 -3.4598 H 0 0 0 0 0 0 + 5.9338 -0.3972 -3.0459 H 0 0 0 0 0 0 + 6.4268 -3.2261 0.4388 H 0 0 0 0 0 0 + 4.7267 -3.0349 -0.0142 H 0 0 0 0 0 0 + 5.3342 -2.4306 1.5780 H 0 0 0 0 0 0 + -7.4947 0.0930 1.7491 H 0 0 0 0 0 0 + -7.1153 -1.5781 2.1181 H 0 0 0 0 0 0 + -3.1629 3.0112 1.6488 H 0 0 0 0 0 0 + -3.0704 2.5653 0.0406 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 10 1 0 0 0 + 1 29 1 0 0 0 + 2 3 1 0 0 0 + 3 4 2 0 0 0 + 3 12 1 0 0 0 + 4 5 1 0 0 0 + 4 13 1 0 0 0 + 5 6 1 0 0 0 + 5 10 2 0 0 0 + 6 7 1 0 0 0 + 6 30 1 0 0 0 + 6 31 1 0 0 0 + 7 8 1 0 0 0 + 7 32 1 0 0 0 + 7 33 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 1 0 0 0 + 9 34 1 0 0 0 + 9 35 1 0 0 0 + 11 12 2 0 0 0 + 11 14 1 0 0 0 + 11 27 1 0 0 0 + 13 14 2 0 0 0 + 13 28 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 36 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 37 1 0 0 0 + 21 22 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 22 40 1 0 0 0 + 23 24 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 25 26 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +47-9 + +> <Family> +misc + +> <PC_uM> +>2.27 + +> <TG_uM> +N/A + +> <RL_uM> +>2.7 + +> <set> +1 + +$$$$ +47-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 48 51 0 0 0 0 0 0 0 0999 V2000 + -1.1223 -2.0959 3.0710 C 0 0 0 0 0 0 + -2.3749 -2.0844 3.5710 N 0 0 0 0 0 0 + -3.0968 -0.9679 3.5053 C 0 0 0 0 0 0 + -2.6119 0.2110 2.9249 C 0 0 0 0 0 0 + -1.2581 0.1863 2.4194 C 0 0 0 0 0 0 + -0.5644 1.3462 1.8340 C 0 0 0 0 0 0 + 0.6413 1.2133 1.2715 C 0 0 0 0 0 0 + 1.3659 0.0368 1.2134 N 0 0 0 0 0 0 + 0.9119 -1.1318 2.0008 C 0 0 0 0 0 0 + -0.5155 -1.0031 2.4878 C 0 0 0 0 0 0 + -5.1076 -0.0401 4.0182 C 0 0 0 0 0 0 + -4.3017 -1.0894 4.0375 N 0 0 0 0 0 0 + -3.5729 1.2490 2.9261 C 0 0 0 0 0 0 + -4.7928 1.1255 3.4764 N 0 0 0 0 0 0 + 2.5678 -0.1092 0.4696 C 0 0 0 0 0 0 + 3.5372 -1.0844 0.7919 C 0 0 0 0 0 0 + 4.6982 -1.2620 0.0233 C 0 0 0 0 0 0 + 4.9317 -0.4205 -1.0693 C 0 0 0 0 0 0 + 4.0200 0.5911 -1.3715 C 0 0 0 0 0 0 + 2.8405 0.7207 -0.6353 C 0 0 0 0 0 0 + 4.2040 1.4207 -2.4480 O 0 0 0 0 0 0 + 5.0094 2.5421 -2.0684 C 0 0 0 0 0 0 + 6.0671 -0.5623 -1.8285 O 0 0 0 0 0 0 + 5.8446 -1.5377 -2.8531 C 0 0 0 0 0 0 + 5.6487 -2.2145 0.2890 O 0 0 0 0 0 0 + 5.1724 -3.4008 0.9279 C 0 0 0 0 0 0 + -6.3382 -0.1638 4.5869 N 0 0 0 0 0 0 + -3.3555 2.5020 2.3744 N 0 0 0 0 0 0 + -0.5989 -3.0468 3.1634 H 0 0 0 0 0 0 + -1.0043 2.3313 1.8557 H 0 0 0 0 0 0 + 1.1219 2.0939 0.8513 H 0 0 0 0 0 0 + 1.5546 -1.2463 2.8835 H 0 0 0 0 0 0 + 0.9749 -2.0368 1.3813 H 0 0 0 0 0 0 + 3.3990 -1.7031 1.6733 H 0 0 0 0 0 0 + 2.1246 1.4738 -0.9570 H 0 0 0 0 0 0 + 5.0490 3.2297 -2.9187 H 0 0 0 0 0 0 + 6.0316 2.2262 -1.8379 H 0 0 0 0 0 0 + 4.5746 3.0803 -1.2184 H 0 0 0 0 0 0 + 6.7837 -1.6695 -3.3979 H 0 0 0 0 0 0 + 5.0820 -1.1933 -3.5598 H 0 0 0 0 0 0 + 5.5598 -2.5072 -2.4313 H 0 0 0 0 0 0 + 5.8990 -4.1954 0.7366 H 0 0 0 0 0 0 + 4.2102 -3.7299 0.5199 H 0 0 0 0 0 0 + 5.1097 -3.2519 2.0101 H 0 0 0 0 0 0 + -6.9671 0.6252 4.5907 H 0 0 0 0 0 0 + -6.6164 -1.0407 5.0025 H 0 0 0 0 0 0 + -2.7001 3.0841 2.8909 H 0 0 0 0 0 0 + -3.1235 2.4919 1.3824 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 10 1 0 0 0 + 1 29 1 0 0 0 + 2 3 1 0 0 0 + 3 4 2 0 0 0 + 3 12 1 0 0 0 + 4 5 1 0 0 0 + 4 13 1 0 0 0 + 5 6 1 0 0 0 + 5 10 2 0 0 0 + 6 7 2 0 0 0 + 6 30 1 0 0 0 + 7 8 1 0 0 0 + 7 31 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 1 0 0 0 + 9 32 1 0 0 0 + 9 33 1 0 0 0 + 11 12 2 0 0 0 + 11 14 1 0 0 0 + 11 27 1 0 0 0 + 13 14 2 0 0 0 + 13 28 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 34 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 35 1 0 0 0 + 21 22 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 23 24 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 25 26 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 28 47 1 0 0 0 + 28 48 1 0 0 0 +M END +> <Name> +47-10 + +> <Family> +misc + +> <PC_uM> +4.600000 + +> <TG_uM> +0.760000 + +> <RL_uM> +0.470000 + +> <set> +2 + +$$$$ +47-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 54 57 0 0 0 0 0 0 0 0999 V2000 + -1.6690 -2.0615 -0.9570 C 0 0 0 0 0 0 + -2.8857 -2.1170 -1.7377 N 0 0 0 0 0 0 + -3.5967 -0.9668 -1.9951 C 0 0 0 0 0 0 + -3.0383 0.2935 -1.8069 C 0 0 0 0 0 0 + -1.5996 0.4239 -1.3294 C 0 0 0 0 0 0 + -0.7712 1.5339 -2.0050 C 0 0 0 0 0 0 + 0.7256 1.2308 -2.1545 C 0 0 0 0 0 0 + 1.2405 0.4318 -1.0342 N 0 0 0 0 0 0 + 0.4830 -0.7799 -0.6562 C 0 0 0 0 0 0 + -0.8195 -0.8987 -1.4519 C 0 0 0 0 0 0 + -5.5963 -0.0699 -2.6298 C 0 0 0 0 0 0 + -4.8529 -1.1532 -2.4266 N 0 0 0 0 0 0 + -3.9204 1.3495 -1.9791 C 0 0 0 0 0 0 + -5.1806 1.1749 -2.4093 N 0 0 0 0 0 0 + 2.5580 0.5600 -0.5916 C 0 0 0 0 0 0 + 2.9523 0.0662 0.6690 C 0 0 0 0 0 0 + 4.2678 0.1782 1.1383 C 0 0 0 0 0 0 + 5.2306 0.7698 0.3127 C 0 0 0 0 0 0 + 4.8747 1.3108 -0.9298 C 0 0 0 0 0 0 + 3.5499 1.1891 -1.3691 C 0 0 0 0 0 0 + 5.8841 1.9071 -1.6440 O 0 0 0 0 0 0 + 5.4951 2.7466 -2.7312 C 0 0 0 0 0 0 + 6.5274 0.9000 0.7585 O 0 0 0 0 0 0 + 7.2790 -0.2665 0.4033 C 0 0 0 0 0 0 + 4.7029 -0.2668 2.3606 O 0 0 0 0 0 0 + 3.7039 -0.6013 3.3229 C 0 0 0 0 0 0 + -6.8692 -0.2447 -3.0796 N 0 0 0 0 0 0 + -3.5706 2.6670 -1.7309 N 0 0 0 0 0 0 + -1.1280 -3.0079 -1.0668 H 0 0 0 0 0 0 + -1.9176 -1.9489 0.1055 H 0 0 0 0 0 0 + -3.3729 -3.0025 -1.8504 H 0 0 0 0 0 0 + -1.6737 0.6692 -0.2585 H 0 0 0 0 0 0 + -0.8758 2.4518 -1.4123 H 0 0 0 0 0 0 + -1.1609 1.7661 -3.0043 H 0 0 0 0 0 0 + 1.2332 2.1999 -2.2296 H 0 0 0 0 0 0 + 0.9107 0.6947 -3.0942 H 0 0 0 0 0 0 + 0.2460 -0.7416 0.4139 H 0 0 0 0 0 0 + 1.0939 -1.6733 -0.8371 H 0 0 0 0 0 0 + -0.5836 -1.0834 -2.5108 H 0 0 0 0 0 0 + 2.2056 -0.4037 1.3011 H 0 0 0 0 0 0 + 3.2881 1.5583 -2.3554 H 0 0 0 0 0 0 + 6.3892 3.2701 -3.0829 H 0 0 0 0 0 0 + 4.7708 3.5028 -2.4104 H 0 0 0 0 0 0 + 5.1085 2.1508 -3.5639 H 0 0 0 0 0 0 + 8.3143 -0.1032 0.7166 H 0 0 0 0 0 0 + 7.2729 -0.4310 -0.6799 H 0 0 0 0 0 0 + 6.9020 -1.1525 0.9252 H 0 0 0 0 0 0 + 4.2118 -0.8037 4.2705 H 0 0 0 0 0 0 + 3.1666 -1.5102 3.0330 H 0 0 0 0 0 0 + 3.0140 0.2336 3.4874 H 0 0 0 0 0 0 + -7.4560 0.5604 -3.2404 H 0 0 0 0 0 0 + -7.2154 -1.1769 -3.2531 H 0 0 0 0 0 0 + -2.9325 3.0752 -2.4092 H 0 0 0 0 0 0 + -3.2323 2.8465 -0.7878 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 10 1 0 0 0 + 1 29 1 0 0 0 + 1 30 1 0 0 0 + 2 3 1 0 0 0 + 2 31 1 0 0 0 + 3 4 2 0 0 0 + 3 12 1 0 0 0 + 4 5 1 0 0 0 + 4 13 1 0 0 0 + 5 6 1 0 0 0 + 5 10 1 0 0 0 + 5 32 1 0 0 0 + 6 7 1 0 0 0 + 6 33 1 0 0 0 + 6 34 1 0 0 0 + 7 8 1 0 0 0 + 7 35 1 0 0 0 + 7 36 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 1 0 0 0 + 9 37 1 0 0 0 + 9 38 1 0 0 0 + 10 39 1 0 0 0 + 11 12 2 0 0 0 + 11 14 1 0 0 0 + 11 27 1 0 0 0 + 13 14 2 0 0 0 + 13 28 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 16 17 1 0 0 0 + 16 40 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 41 1 0 0 0 + 21 22 1 0 0 0 + 22 42 1 0 0 0 + 22 43 1 0 0 0 + 22 44 1 0 0 0 + 23 24 1 0 0 0 + 24 45 1 0 0 0 + 24 46 1 0 0 0 + 24 47 1 0 0 0 + 25 26 1 0 0 0 + 26 48 1 0 0 0 + 26 49 1 0 0 0 + 26 50 1 0 0 0 + 27 51 1 0 0 0 + 27 52 1 0 0 0 + 28 53 1 0 0 0 + 28 54 1 0 0 0 +M END +> <Name> +47-11 + +> <Family> +misc + +> <PC_uM> +2.200000 + +> <TG_uM> +0.290000 + +> <RL_uM> +0.160000 + +> <set> +0 + +$$$$ +14-11 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 38 0 0 0 0 0 0 0 0999 V2000 + -3.8562 1.9406 0.2978 N 0 0 0 0 0 0 + -3.6668 0.6484 0.0414 C 0 0 0 0 0 0 + -2.4815 0.0452 0.0340 N 0 0 0 0 0 0 + -1.4076 0.7771 0.2897 C 0 0 0 0 0 0 + -1.4868 2.1329 0.5711 C 0 0 0 0 0 0 + -2.7733 2.6736 0.5807 C 0 0 0 0 0 0 + -0.2338 0.1414 0.2589 N 0 0 0 0 0 0 + 0.9321 0.7936 0.4949 C 0 0 0 0 0 0 + 0.9343 2.1710 0.7798 C 0 0 0 0 0 0 + -0.2908 2.8372 0.8148 C 0 0 0 0 0 0 + -3.0099 4.0164 0.8128 N 0 0 0 0 0 0 + -4.7640 -0.1084 -0.2333 N 0 0 0 0 0 0 + 2.1309 2.8572 1.0221 C 0 0 0 0 0 0 + 2.1717 0.1163 0.4606 C 0 0 0 0 0 0 + 3.3802 0.8133 0.7069 C 0 0 0 0 0 0 + 3.3453 2.1813 0.9856 C 0 0 0 0 0 0 + 2.2584 -1.2665 0.1829 C 0 0 0 0 0 0 + 3.4817 -1.9452 0.1475 C 0 0 0 0 0 0 + 4.6552 -1.2415 0.3921 C 0 0 0 0 0 0 + 4.6035 0.1272 0.6696 C 0 0 0 0 0 0 + 3.3893 -3.2803 -0.1351 O 0 0 0 0 0 0 + 4.6123 -4.0145 -0.1754 C 0 0 0 0 0 0 + -0.3228 3.9043 1.0266 H 0 0 0 0 0 0 + -2.4572 4.4922 1.5189 H 0 0 0 0 0 0 + -3.9872 4.2930 0.7879 H 0 0 0 0 0 0 + -4.6591 -1.0922 -0.4332 H 0 0 0 0 0 0 + -5.6782 0.3196 -0.2362 H 0 0 0 0 0 0 + 2.1273 3.9242 1.2419 H 0 0 0 0 0 0 + 4.2634 2.7358 1.1777 H 0 0 0 0 0 0 + 1.3470 -1.8332 -0.0114 H 0 0 0 0 0 0 + 5.6307 -1.7201 0.3763 H 0 0 0 0 0 0 + 5.5383 0.6557 0.8579 H 0 0 0 0 0 0 + 4.3677 -5.0552 -0.4088 H 0 0 0 0 0 0 + 5.1125 -3.9990 0.7986 H 0 0 0 0 0 0 + 5.2698 -3.6401 -0.9669 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 2 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 17 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 19 1 0 0 0 + 18 21 1 0 0 0 + 19 20 2 0 0 0 + 19 31 1 0 0 0 + 20 32 1 0 0 0 + 21 22 1 0 0 0 + 22 33 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 +M END +> <Name> +14-11 + +> <Family> +misc + +> <PC_uM> +>1.85 + +> <TG_uM> +1.850000 + +> <RL_uM> +>18.5 + +> <set> +0 + +$$$$ +48-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 54 0 0 0 0 0 0 0 0999 V2000 + 0.5277 1.2334 4.7555 C 0 0 0 0 0 0 + -0.8389 1.1589 4.7973 N 0 0 0 0 0 0 + -1.6530 0.8814 3.6873 C 0 0 0 0 0 0 + -1.0726 0.6474 2.4434 C 0 0 0 0 0 0 + 0.3817 0.7256 2.3520 C 0 0 0 0 0 0 + 1.2659 0.5767 1.1667 C 0 0 0 0 0 0 + 2.6386 0.5198 1.7363 N 0 0 0 0 0 0 + 2.5601 1.0732 3.1111 C 0 0 0 0 0 0 + 1.1177 1.0041 3.4318 C 0 0 0 0 0 0 + -3.7572 0.6310 2.8792 C 0 0 0 0 0 0 + -2.9743 0.8703 3.9268 N 0 0 0 0 0 0 + -1.9826 0.3886 1.4325 C 0 0 0 0 0 0 + -3.3126 0.4032 1.6408 N 0 0 0 0 0 0 + 1.2193 1.4793 5.7400 O 0 0 0 0 0 0 + 3.8391 0.5639 -0.4364 C 0 0 0 0 0 0 + 3.7252 1.3208 -1.6196 C 0 0 0 0 0 0 + 3.9276 0.7308 -2.8732 C 0 0 0 0 0 0 + 4.2512 -0.6331 -2.9355 C 0 0 0 0 0 0 + 4.3309 -1.3976 -1.7674 C 0 0 0 0 0 0 + 4.1599 -0.7991 -0.5230 C 0 0 0 0 0 0 + 4.6483 -2.7299 -1.8206 O 0 0 0 0 0 0 + 3.4530 -3.5078 -1.9506 C 0 0 0 0 0 0 + 4.4417 -1.2405 -4.1551 O 0 0 0 0 0 0 + 5.8241 -1.1587 -4.5214 C 0 0 0 0 0 0 + 3.8247 1.3806 -4.0760 O 0 0 0 0 0 0 + 3.7243 2.8024 -4.0406 C 0 0 0 0 0 0 + -5.1016 0.6088 3.0846 N 0 0 0 0 0 0 + -1.6173 0.1433 0.1215 N 0 0 0 0 0 0 + 3.6337 1.2195 0.9165 C 0 0 0 0 0 0 + -1.3086 1.3156 5.6800 H 0 0 0 0 0 0 + 1.1259 1.4266 0.4879 H 0 0 0 0 0 0 + 1.0843 -0.3599 0.6334 H 0 0 0 0 0 0 + 2.9035 2.1131 3.1699 H 0 0 0 0 0 0 + 3.1598 0.4570 3.7877 H 0 0 0 0 0 0 + 3.4706 2.3744 -1.5334 H 0 0 0 0 0 0 + 4.2603 -1.3938 0.3834 H 0 0 0 0 0 0 + 3.7440 -4.5613 -2.0152 H 0 0 0 0 0 0 + 2.9066 -3.2510 -2.8651 H 0 0 0 0 0 0 + 2.8077 -3.3855 -1.0738 H 0 0 0 0 0 0 + 5.9506 -1.6843 -5.4728 H 0 0 0 0 0 0 + 6.4635 -1.6460 -3.7768 H 0 0 0 0 0 0 + 6.1318 -0.1173 -4.6652 H 0 0 0 0 0 0 + 3.7419 3.1613 -5.0736 H 0 0 0 0 0 0 + 4.5775 3.2458 -3.5172 H 0 0 0 0 0 0 + 2.7760 3.1177 -3.5958 H 0 0 0 0 0 0 + -5.7228 0.4120 2.3132 H 0 0 0 0 0 0 + -5.4694 0.7558 4.0125 H 0 0 0 0 0 0 + -0.8686 -0.5174 -0.0478 H 0 0 0 0 0 0 + -2.4086 0.0110 -0.5037 H 0 0 0 0 0 0 + 4.6060 1.2083 1.4261 H 0 0 0 0 0 0 + 3.3573 2.2748 0.7919 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 9 1 0 0 0 + 1 14 2 0 0 0 + 2 3 1 0 0 0 + 2 30 1 0 0 0 + 3 4 2 0 0 0 + 3 11 1 0 0 0 + 4 5 1 0 0 0 + 4 12 1 0 0 0 + 5 6 1 0 0 0 + 5 9 2 0 0 0 + 6 7 1 0 0 0 + 6 31 1 0 0 0 + 6 32 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 8 9 1 0 0 0 + 8 33 1 0 0 0 + 8 34 1 0 0 0 + 10 11 2 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 12 13 2 0 0 0 + 12 28 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 35 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 36 1 0 0 0 + 21 22 1 0 0 0 + 22 37 1 0 0 0 + 22 38 1 0 0 0 + 22 39 1 0 0 0 + 23 24 1 0 0 0 + 24 40 1 0 0 0 + 24 41 1 0 0 0 + 24 42 1 0 0 0 + 25 26 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 + 26 45 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 +M END +> <Name> +48-3 + +> <Family> +misc + +> <PC_uM> +94.500000 + +> <TG_uM> +9.000000 + +> <RL_uM> +42.900000 + +> <set> +1 + +$$$$ +48-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 52 0 0 0 0 0 0 0 0999 V2000 + -0.4867 -3.6347 2.2479 C 0 0 0 0 0 0 + -1.8456 -3.4518 2.3554 N 0 0 0 0 0 0 + -2.3173 -2.2784 2.6308 C 0 0 0 0 0 0 + -1.5736 -1.0240 2.8715 C 0 0 0 0 0 0 + -0.2466 -1.1423 2.7790 C 0 0 0 0 0 0 + 0.8874 -0.1512 2.9281 C 0 0 0 0 0 0 + 2.0526 -1.0185 2.6853 N 0 0 0 0 0 0 + 1.6713 -2.3170 2.4272 C 0 0 0 0 0 0 + 0.3420 -2.4320 2.4714 C 0 0 0 0 0 0 + -4.2786 -1.0797 2.9505 C 0 0 0 0 0 0 + -3.6756 -2.1956 2.6941 N 0 0 0 0 0 0 + -2.3625 0.1849 3.1705 C 0 0 0 0 0 0 + -3.6611 0.1061 3.1981 N 0 0 0 0 0 0 + 0.0151 -4.7229 1.9783 O 0 0 0 0 0 0 + 3.6960 0.2813 1.4280 C 0 0 0 0 0 0 + 3.9404 1.6685 1.4570 C 0 0 0 0 0 0 + 4.2387 2.3725 0.2828 C 0 0 0 0 0 0 + 4.2909 1.6731 -0.9328 C 0 0 0 0 0 0 + 4.0023 0.3062 -0.9756 C 0 0 0 0 0 0 + 3.7350 -0.3928 0.1983 C 0 0 0 0 0 0 + 4.0529 -0.3831 -2.1592 O 0 0 0 0 0 0 + 2.7432 -0.4636 -2.7329 C 0 0 0 0 0 0 + 4.5735 2.3403 -2.1020 O 0 0 0 0 0 0 + 5.9894 2.3444 -2.3215 C 0 0 0 0 0 0 + 4.4875 3.7195 0.2162 O 0 0 0 0 0 0 + 4.6228 4.4142 1.4542 C 0 0 0 0 0 0 + -5.6243 -1.0676 2.9756 N 0 0 0 0 0 0 + -1.8308 1.4120 3.4259 N 0 0 0 0 0 0 + 3.3992 -0.4745 2.7054 C 0 0 0 0 0 0 + 0.9283 0.2686 3.9377 H 0 0 0 0 0 0 + 0.8286 0.6393 2.1730 H 0 0 0 0 0 0 + 2.4019 -3.0893 2.2176 H 0 0 0 0 0 0 + 3.8908 2.1768 2.4173 H 0 0 0 0 0 0 + 3.5489 -1.4643 0.1585 H 0 0 0 0 0 0 + 2.8213 -1.0412 -3.6589 H 0 0 0 0 0 0 + 2.3628 0.5337 -2.9826 H 0 0 0 0 0 0 + 2.0453 -0.9839 -2.0666 H 0 0 0 0 0 0 + 6.1778 2.8815 -3.2548 H 0 0 0 0 0 0 + 6.3766 1.3243 -2.4289 H 0 0 0 0 0 0 + 6.5182 2.8678 -1.5160 H 0 0 0 0 0 0 + 4.8961 5.4491 1.2261 H 0 0 0 0 0 0 + 5.4260 3.9841 2.0631 H 0 0 0 0 0 0 + 3.6740 4.4332 1.9989 H 0 0 0 0 0 0 + -6.1344 -0.2117 3.1546 H 0 0 0 0 0 0 + -6.1586 -1.9047 2.7795 H 0 0 0 0 0 0 + -2.4534 2.1916 3.6162 H 0 0 0 0 0 0 + -0.8463 1.6382 3.4371 H 0 0 0 0 0 0 + 4.1385 -1.2775 2.8212 H 0 0 0 0 0 0 + 3.5192 0.1777 3.5788 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 9 1 0 0 0 + 1 14 2 0 0 0 + 2 3 2 0 0 0 + 3 4 1 0 0 0 + 3 11 1 0 0 0 + 4 5 2 0 0 0 + 4 12 1 0 0 0 + 5 6 1 0 0 0 + 5 9 1 0 0 0 + 6 7 1 0 0 0 + 6 30 1 0 0 0 + 6 31 1 0 0 0 + 7 8 1 0 0 0 + 7 29 1 0 0 0 + 8 9 2 0 0 0 + 8 32 1 0 0 0 + 10 11 2 0 0 0 + 10 13 1 0 0 0 + 10 27 1 0 0 0 + 12 13 2 0 0 0 + 12 28 1 0 0 0 + 15 16 2 0 0 0 + 15 20 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 16 33 1 0 0 0 + 17 18 2 0 0 0 + 17 25 1 0 0 0 + 18 19 1 0 0 0 + 18 23 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 + 23 24 1 0 0 0 + 24 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 25 26 1 0 0 0 + 26 41 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 27 44 1 0 0 0 + 27 45 1 0 0 0 + 28 46 1 0 0 0 + 28 47 1 0 0 0 + 29 48 1 0 0 0 + 29 49 1 0 0 0 +M END +> <Name> +48-4 + +> <Family> +misc + +> <PC_uM> +3.100000 + +> <TG_uM> +0.620000 + +> <RL_uM> +20.300000 + +> <set> +2 + +$$$$ +48-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 53 0 0 0 0 0 0 0 0999 V2000 + 1.4032 -2.1996 -2.9004 C 0 0 0 0 0 0 + 0.0559 -2.3286 -2.8273 N 0 0 0 0 0 0 + -0.7265 -1.2405 -2.9285 C 0 0 0 0 0 0 + -0.1997 0.0380 -3.1300 C 0 0 0 0 0 0 + 1.2017 0.1463 -3.1790 C 0 0 0 0 0 0 + 2.0967 1.3350 -3.3415 C 0 0 0 0 0 0 + 3.4634 0.8660 -2.9739 N 0 0 0 0 0 0 + 3.4386 -0.6109 -3.1468 C 0 0 0 0 0 0 + 1.9994 -0.9822 -3.0620 C 0 0 0 0 0 0 + -2.8478 -0.4139 -2.9042 C 0 0 0 0 0 0 + -2.0278 -1.4568 -2.8241 N 0 0 0 0 0 0 + -1.1450 1.0629 -3.2430 C 0 0 0 0 0 0 + -2.4570 0.8415 -3.1042 N 0 0 0 0 0 0 + 3.0353 0.7879 -0.4359 C 0 0 0 0 0 0 + 3.3812 -0.3995 0.2264 C 0 0 0 0 0 0 + 2.5903 -0.8771 1.2699 C 0 0 0 0 0 0 + 1.4796 -0.1492 1.7073 C 0 0 0 0 0 0 + 1.1094 1.0363 1.0569 C 0 0 0 0 0 0 + 1.9033 1.5048 0.0029 C 0 0 0 0 0 0 + -0.0189 1.6576 1.5271 O 0 0 0 0 0 0 + -0.5194 2.7552 0.7663 C 0 0 0 0 0 0 + 0.7053 -0.6385 2.7333 O 0 0 0 0 0 0 + 1.2124 -0.1712 3.9880 C 0 0 0 0 0 0 + 2.9600 -2.0397 1.8958 O 0 0 0 0 0 0 + 2.3279 -3.1548 1.2573 C 0 0 0 0 0 0 + -4.1827 -0.6465 -2.7780 N 0 0 0 0 0 0 + -0.8008 2.3848 -3.4587 N 0 0 0 0 0 0 + 3.8652 1.2834 -1.6099 C 0 0 0 0 0 0 + 1.9788 -3.1165 -2.8118 H 0 0 0 0 0 0 + 1.7844 2.2037 -2.7573 H 0 0 0 0 0 0 + 2.1079 1.6266 -4.3985 H 0 0 0 0 0 0 + 4.0631 -1.1456 -2.4258 H 0 0 0 0 0 0 + 3.8082 -0.8503 -4.1510 H 0 0 0 0 0 0 + 4.2633 -0.9617 -0.0741 H 0 0 0 0 0 0 + 1.6607 2.4381 -0.4988 H 0 0 0 0 0 0 + -1.4642 3.0705 1.2195 H 0 0 0 0 0 0 + -0.7272 2.4596 -0.2670 H 0 0 0 0 0 0 + 0.1696 3.6048 0.8076 H 0 0 0 0 0 0 + 0.5428 -0.5346 4.7731 H 0 0 0 0 0 0 + 1.2238 0.9234 4.0312 H 0 0 0 0 0 0 + 2.2131 -0.5712 4.1830 H 0 0 0 0 0 0 + 2.6303 -4.0598 1.7923 H 0 0 0 0 0 0 + 2.6553 -3.2493 0.2161 H 0 0 0 0 0 0 + 1.2364 -3.0775 1.3094 H 0 0 0 0 0 0 + -4.8314 0.1242 -2.8408 H 0 0 0 0 0 0 + -4.5188 -1.5868 -2.6314 H 0 0 0 0 0 0 + -1.5950 3.0190 -3.4860 H 0 0 0 0 0 0 + -0.1096 2.5832 -4.1738 H 0 0 0 0 0 0 + 3.8988 2.3810 -1.5765 H 0 0 0 0 0 0 + 4.9093 0.9801 -1.4530 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 9 1 0 0 0 + 1 29 1 0 0 0 + 2 3 1 0 0 0 + 3 4 2 0 0 0 + 3 11 1 0 0 0 + 4 5 1 0 0 0 + 4 12 1 0 0 0 + 5 6 1 0 0 0 + 5 9 2 0 0 0 + 6 7 1 0 0 0 + 6 30 1 0 0 0 + 6 31 1 0 0 0 + 7 8 1 0 0 0 + 7 28 1 0 0 0 + 8 9 1 0 0 0 + 8 32 1 0 0 0 + 8 33 1 0 0 0 + 10 11 2 0 0 0 + 10 13 1 0 0 0 + 10 26 1 0 0 0 + 12 13 2 0 0 0 + 12 27 1 0 0 0 + 14 15 2 0 0 0 + 14 19 1 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 34 1 0 0 0 + 16 17 2 0 0 0 + 16 24 1 0 0 0 + 17 18 1 0 0 0 + 17 22 1 0 0 0 + 18 19 2 0 0 0 + 18 20 1 0 0 0 + 19 35 1 0 0 0 + 20 21 1 0 0 0 + 21 36 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 22 23 1 0 0 0 + 23 39 1 0 0 0 + 23 40 1 0 0 0 + 23 41 1 0 0 0 + 24 25 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +48-6 + +> <Family> +misc + +> <PC_uM> +12.600000 + +> <TG_uM> +5.300000 + +> <RL_uM> +11.700000 + +> <set> +2 + +$$$$ +49-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 51 54 0 0 0 0 0 0 0 0999 V2000 + -5.0524 -1.2487 2.7564 N 0 0 0 0 0 0 + -5.0487 -2.5547 2.4774 C 0 0 0 0 0 0 + -4.0190 -3.2069 1.9454 N 0 0 0 0 0 0 + -2.9294 -2.4700 1.6721 C 0 0 0 0 0 0 + -2.8140 -1.1056 1.9259 C 0 0 0 0 0 0 + -3.9374 -0.5376 2.5027 C 0 0 0 0 0 0 + -1.8632 -3.1635 1.0768 N 0 0 0 0 0 0 + -0.6826 -2.5849 0.6952 C 0 0 0 0 0 0 + -0.5893 -1.1435 0.9533 C 0 0 0 0 0 0 + -1.5711 -0.4485 1.5345 C 0 0 0 0 0 0 + -4.0362 0.8051 2.8163 N 0 0 0 0 0 0 + -6.1747 -3.2660 2.7546 N 0 0 0 0 0 0 + 0.2343 -3.2092 0.1684 O 0 0 0 0 0 0 + 0.5524 -0.2779 0.5839 C 0 0 0 0 0 0 + 0.2632 0.9986 1.2845 N 0 0 0 0 0 0 + -1.1851 0.9841 1.6249 C 0 0 0 0 0 0 + 0.6273 2.1840 0.5029 C 0 0 0 0 0 0 + 2.1275 2.3249 0.3375 C 0 0 0 0 0 0 + 2.9462 2.5593 1.4607 C 0 0 0 0 0 0 + 4.3318 2.7001 1.3266 C 0 0 0 0 0 0 + 4.8987 2.6153 0.0458 C 0 0 0 0 0 0 + 4.0967 2.3399 -1.0677 C 0 0 0 0 0 0 + 2.7154 2.2201 -0.9301 C 0 0 0 0 0 0 + 4.6393 2.2529 -2.3240 O 0 0 0 0 0 0 + 5.0412 0.9038 -2.5874 C 0 0 0 0 0 0 + 6.2604 2.7338 -0.1100 O 0 0 0 0 0 0 + 6.5988 4.0972 -0.3877 C 0 0 0 0 0 0 + 5.2045 2.9247 2.3600 O 0 0 0 0 0 0 + 4.6548 2.9805 3.6747 C 0 0 0 0 0 0 + -1.9937 -4.1544 0.9162 H 0 0 0 0 0 0 + -3.2628 1.2355 3.3094 H 0 0 0 0 0 0 + -4.9417 1.0721 3.1947 H 0 0 0 0 0 0 + -6.2047 -4.2548 2.5551 H 0 0 0 0 0 0 + -6.9741 -2.7997 3.1574 H 0 0 0 0 0 0 + 0.5859 -0.1650 -0.5062 H 0 0 0 0 0 0 + 1.5044 -0.6863 0.9373 H 0 0 0 0 0 0 + -1.2946 1.3834 2.6364 H 0 0 0 0 0 0 + -1.7856 1.5776 0.9251 H 0 0 0 0 0 0 + 0.2767 3.0882 1.0186 H 0 0 0 0 0 0 + 0.1312 2.1792 -0.4767 H 0 0 0 0 0 0 + 2.4630 2.6254 2.4332 H 0 0 0 0 0 0 + 2.1009 2.0395 -1.8102 H 0 0 0 0 0 0 + 5.4610 0.8725 -3.5972 H 0 0 0 0 0 0 + 4.1829 0.2236 -2.5542 H 0 0 0 0 0 0 + 5.8164 0.5757 -1.8866 H 0 0 0 0 0 0 + 7.6871 4.1574 -0.4810 H 0 0 0 0 0 0 + 6.2908 4.7579 0.4301 H 0 0 0 0 0 0 + 6.1581 4.4302 -1.3335 H 0 0 0 0 0 0 + 5.4807 3.1460 4.3732 H 0 0 0 0 0 0 + 4.1763 2.0327 3.9423 H 0 0 0 0 0 0 + 3.9601 3.8207 3.7747 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 30 1 0 0 0 + 8 9 1 0 0 0 + 8 13 2 0 0 0 + 9 10 2 0 0 0 + 9 14 1 0 0 0 + 10 16 1 0 0 0 + 11 31 1 0 0 0 + 11 32 1 0 0 0 + 12 33 1 0 0 0 + 12 34 1 0 0 0 + 14 15 1 0 0 0 + 14 35 1 0 0 0 + 14 36 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 37 1 0 0 0 + 16 38 1 0 0 0 + 17 18 1 0 0 0 + 17 39 1 0 0 0 + 17 40 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 41 1 0 0 0 + 20 21 2 0 0 0 + 20 28 1 0 0 0 + 21 22 1 0 0 0 + 21 26 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 42 1 0 0 0 + 24 25 1 0 0 0 + 25 43 1 0 0 0 + 25 44 1 0 0 0 + 25 45 1 0 0 0 + 26 27 1 0 0 0 + 27 46 1 0 0 0 + 27 47 1 0 0 0 + 27 48 1 0 0 0 + 28 29 1 0 0 0 + 29 49 1 0 0 0 + 29 50 1 0 0 0 + 29 51 1 0 0 0 +M END +> <Name> +49-4 + +> <Family> +misc + +> <PC_uM> +94.500000 + +> <TG_uM> +9.000000 + +> <RL_uM> +42.900000 + +> <set> +0 + +$$$$ +49-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 49 52 0 0 0 0 0 0 0 0999 V2000 + -4.4485 -1.8810 -2.0384 N 0 0 0 0 0 0 + -4.3069 -3.2000 -2.3389 C 0 0 0 0 0 0 + -3.2016 -3.7678 -2.6977 N 0 0 0 0 0 0 + -2.0377 -3.0676 -2.8103 C 0 0 0 0 0 0 + -2.1095 -1.6249 -2.4964 C 0 0 0 0 0 0 + -3.4224 -1.0831 -2.0993 C 0 0 0 0 0 0 + -1.0081 -3.7578 -3.1807 N 0 0 0 0 0 0 + 0.2142 -3.1428 -3.3241 C 0 0 0 0 0 0 + 0.2430 -1.6956 -3.0251 C 0 0 0 0 0 0 + -0.9486 -0.9752 -2.6156 C 0 0 0 0 0 0 + -3.6578 0.2197 -1.7825 N 0 0 0 0 0 0 + -5.4191 -3.9527 -2.2487 N 0 0 0 0 0 0 + 1.2222 -3.7487 -3.6766 O 0 0 0 0 0 0 + 1.2790 -0.8540 -3.0743 C 0 0 0 0 0 0 + 0.8849 0.4174 -2.7165 N 0 0 0 0 0 0 + -0.5543 0.4696 -2.4052 C 0 0 0 0 0 0 + 1.6913 1.6262 -2.6743 C 0 0 0 0 0 0 + 2.4017 1.8541 -1.3530 C 0 0 0 0 0 0 + 2.2965 0.9945 -0.2499 C 0 0 0 0 0 0 + 2.9814 1.2748 0.9353 C 0 0 0 0 0 0 + 3.7517 2.4360 1.0594 C 0 0 0 0 0 0 + 3.9075 3.2767 -0.0460 C 0 0 0 0 0 0 + 3.2150 2.9975 -1.2297 C 0 0 0 0 0 0 + 4.6519 4.4273 -0.0534 O 0 0 0 0 0 0 + 5.9956 4.2390 0.3996 C 0 0 0 0 0 0 + 4.3649 2.7115 2.2546 O 0 0 0 0 0 0 + 3.5046 3.5193 3.0661 C 0 0 0 0 0 0 + 2.8109 0.4254 1.9995 O 0 0 0 0 0 0 + 3.8634 -0.5454 2.0177 C 0 0 0 0 0 0 + -2.9716 0.9611 -1.7846 H 0 0 0 0 0 0 + -4.5969 0.5033 -1.5198 H 0 0 0 0 0 0 + -5.3988 -4.9431 -2.4562 H 0 0 0 0 0 0 + -6.3030 -3.5446 -1.9718 H 0 0 0 0 0 0 + 2.3057 -1.0710 -3.3450 H 0 0 0 0 0 0 + -0.7123 0.7864 -1.3699 H 0 0 0 0 0 0 + -1.0713 1.1329 -3.1056 H 0 0 0 0 0 0 + 1.0533 2.4949 -2.8796 H 0 0 0 0 0 0 + 2.4440 1.5820 -3.4716 H 0 0 0 0 0 0 + 1.6800 0.1001 -0.2983 H 0 0 0 0 0 0 + 3.3174 3.6788 -2.0748 H 0 0 0 0 0 0 + 6.6212 4.9820 -0.1046 H 0 0 0 0 0 0 + 6.3879 3.2462 0.1510 H 0 0 0 0 0 0 + 6.0613 4.4252 1.4753 H 0 0 0 0 0 0 + 4.0252 3.7175 4.0076 H 0 0 0 0 0 0 + 2.5706 2.9960 3.2977 H 0 0 0 0 0 0 + 3.2949 4.4808 2.5849 H 0 0 0 0 0 0 + 3.6857 -1.2135 2.8656 H 0 0 0 0 0 0 + 4.8403 -0.0704 2.1582 H 0 0 0 0 0 0 + 3.8593 -1.1482 1.1028 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 1 6 2 0 0 0 + 2 3 2 0 0 0 + 2 12 1 0 0 0 + 3 4 1 0 0 0 + 4 5 1 0 0 0 + 4 7 2 0 0 0 + 5 6 1 0 0 0 + 5 10 2 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 8 9 1 0 0 0 + 8 13 2 0 0 0 + 9 10 1 0 0 0 + 9 14 2 0 0 0 + 10 16 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 14 15 1 0 0 0 + 14 34 1 0 0 0 + 15 16 1 0 0 0 + 15 17 1 0 0 0 + 16 35 1 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 17 37 1 0 0 0 + 17 38 1 0 0 0 + 18 19 2 0 0 0 + 18 23 1 0 0 0 + 19 20 1 0 0 0 + 19 39 1 0 0 0 + 20 21 2 0 0 0 + 20 28 1 0 0 0 + 21 22 1 0 0 0 + 21 26 1 0 0 0 + 22 23 2 0 0 0 + 22 24 1 0 0 0 + 23 40 1 0 0 0 + 24 25 1 0 0 0 + 25 41 1 0 0 0 + 25 42 1 0 0 0 + 25 43 1 0 0 0 + 26 27 1 0 0 0 + 27 44 1 0 0 0 + 27 45 1 0 0 0 + 27 46 1 0 0 0 + 28 29 1 0 0 0 + 29 47 1 0 0 0 + 29 48 1 0 0 0 + 29 49 1 0 0 0 +M END +> <Name> +49-5 + +> <Family> +misc + +> <PC_uM> +3.100000 + +> <TG_uM> +0.620000 + +> <RL_uM> +20.300000 + +> <set> +0 + +$$$$ +49-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 50 53 0 0 0 0 0 0 0 0999 V2000 + -5.2909 -1.7728 2.1370 N 0 0 0 0 0 0 + -5.2470 -3.0087 1.6492 C 0 0 0 0 0 0 + -4.2175 -3.5211 0.9833 N 0 0 0 0 0 0 + -3.1543 -2.7584 0.7882 C 0 0 0 0 0 0 + -3.0812 -1.4444 1.2615 C 0 0 0 0 0 0 + -4.2191 -0.9932 1.9432 C 0 0 0 0 0 0 + -2.1524 -3.3280 0.0982 N 0 0 0 0 0 0 + -1.0256 -2.6213 -0.1620 C 0 0 0 0 0 0 + -0.8672 -1.3367 0.2736 C 0 0 0 0 0 0 + -1.8915 -0.7394 0.9935 C 0 0 0 0 0 0 + -4.3203 0.2864 2.4724 N 0 0 0 0 0 0 + -6.3342 -3.8041 1.8434 N 0 0 0 0 0 0 + 0.2580 -0.3828 0.0687 C 0 0 0 0 0 0 + -0.0218 0.7044 1.0349 N 0 0 0 0 0 0 + -1.4793 0.6637 1.3169 C 0 0 0 0 0 0 + 0.4051 2.0241 0.5617 C 0 0 0 0 0 0 + 1.9123 2.1449 0.4742 C 0 0 0 0 0 0 + 2.6979 2.0793 1.6344 C 0 0 0 0 0 0 + 4.0857 2.1919 1.5491 C 0 0 0 0 0 0 + 4.7086 2.4134 0.3150 C 0 0 0 0 0 0 + 3.9384 2.4304 -0.8534 C 0 0 0 0 0 0 + 2.5458 2.3223 -0.7667 C 0 0 0 0 0 0 + 4.4369 2.6172 -2.1164 O 0 0 0 0 0 0 + 5.5191 1.7406 -2.4419 C 0 0 0 0 0 0 + 6.0694 2.5801 0.2711 O 0 0 0 0 0 0 + 6.3917 3.9705 0.3909 C 0 0 0 0 0 0 + 4.8126 2.1619 2.7120 O 0 0 0 0 0 0 + 5.2769 0.8297 2.9580 C 0 0 0 0 0 0 + -0.2597 -3.1337 -0.7373 H 0 0 0 0 0 0 + -3.6817 0.4804 3.2407 H 0 0 0 0 0 0 + -4.2848 1.0372 1.7865 H 0 0 0 0 0 0 + -6.3385 -4.7472 1.4836 H 0 0 0 0 0 0 + -7.1338 -3.4438 2.3433 H 0 0 0 0 0 0 + 0.2403 -0.0341 -0.9707 H 0 0 0 0 0 0 + 1.2222 -0.8495 0.2922 H 0 0 0 0 0 0 + -1.6403 0.9045 2.3710 H 0 0 0 0 0 0 + -2.0420 1.3553 0.6784 H 0 0 0 0 0 0 + 0.0626 2.7960 1.2639 H 0 0 0 0 0 0 + -0.0559 2.2653 -0.4053 H 0 0 0 0 0 0 + 2.2249 1.9392 2.6051 H 0 0 0 0 0 0 + 1.9516 2.3695 -1.6787 H 0 0 0 0 0 0 + 5.4960 1.5750 -3.5235 H 0 0 0 0 0 0 + 5.4314 0.7643 -1.9515 H 0 0 0 0 0 0 + 6.4747 2.2140 -2.1996 H 0 0 0 0 0 0 + 7.4806 4.0648 0.3434 H 0 0 0 0 0 0 + 6.0571 4.3741 1.3527 H 0 0 0 0 0 0 + 5.9641 4.5484 -0.4357 H 0 0 0 0 0 0 + 5.8318 0.8389 3.9008 H 0 0 0 0 0 0 + 5.9558 0.4930 2.1671 H 0 0 0 0 0 0 + 4.4378 0.1331 3.0637 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 29 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 15 1 0 0 0 + 11 30 1 0 0 0 + 11 31 1 0 0 0 + 12 32 1 0 0 0 + 12 33 1 0 0 0 + 13 14 1 0 0 0 + 13 34 1 0 0 0 + 13 35 1 0 0 0 + 14 15 1 0 0 0 + 14 16 1 0 0 0 + 15 36 1 0 0 0 + 15 37 1 0 0 0 + 16 17 1 0 0 0 + 16 38 1 0 0 0 + 16 39 1 0 0 0 + 17 18 2 0 0 0 + 17 22 1 0 0 0 + 18 19 1 0 0 0 + 18 40 1 0 0 0 + 19 20 2 0 0 0 + 19 27 1 0 0 0 + 20 21 1 0 0 0 + 20 25 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 22 41 1 0 0 0 + 23 24 1 0 0 0 + 24 42 1 0 0 0 + 24 43 1 0 0 0 + 24 44 1 0 0 0 + 25 26 1 0 0 0 + 26 45 1 0 0 0 + 26 46 1 0 0 0 + 26 47 1 0 0 0 + 27 28 1 0 0 0 + 28 48 1 0 0 0 + 28 49 1 0 0 0 + 28 50 1 0 0 0 +M END +> <Name> +49-7 + +> <Family> +misc + +> <PC_uM> +12.600000 + +> <TG_uM> +5.300000 + +> <RL_uM> +11.700000 + +> <set> +0 + +$$$$ +50-13 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 28 30 0 0 0 0 0 0 0 0999 V2000 + -1.8392 0.7767 -1.2128 N 0 0 0 0 0 0 + -1.7127 -0.5017 -1.5810 C 0 0 0 0 0 0 + -0.5995 -1.2227 -1.4400 N 0 0 0 0 0 0 + 0.4629 -0.5972 -0.8924 C 0 0 0 0 0 0 + 0.4252 0.7243 -0.4656 C 0 0 0 0 0 0 + -0.7793 1.3756 -0.6457 C 0 0 0 0 0 0 + 1.7367 -1.4025 -0.7091 C 0 0 0 0 0 0 + 2.9532 -0.4996 -0.9241 C 0 0 0 0 0 0 + 2.8368 0.4043 0.3044 C 0 0 0 0 0 0 + 1.6555 1.3818 0.1102 C 0 0 0 0 0 0 + -0.9405 2.7077 -0.3265 N 0 0 0 0 0 0 + -2.7924 -1.1121 -2.1409 N 0 0 0 0 0 0 + 2.5611 -0.6005 1.4384 C 0 0 0 0 0 0 + 1.8817 -1.8034 0.7657 C 0 0 0 0 0 0 + 1.7411 -2.2699 -1.3766 H 0 0 0 0 0 0 + 2.9235 0.0563 -1.8675 H 0 0 0 0 0 0 + 3.8822 -1.0816 -0.8932 H 0 0 0 0 0 0 + 3.7543 0.9697 0.4972 H 0 0 0 0 0 0 + 1.4140 1.8537 1.0698 H 0 0 0 0 0 0 + 1.9710 2.1719 -0.5831 H 0 0 0 0 0 0 + -0.4795 3.0735 0.4999 H 0 0 0 0 0 0 + -1.8652 3.0897 -0.5019 H 0 0 0 0 0 0 + -2.7258 -2.0766 -2.4299 H 0 0 0 0 0 0 + -3.6506 -0.5959 -2.2639 H 0 0 0 0 0 0 + 1.9423 -0.1762 2.2358 H 0 0 0 0 0 0 + 3.5045 -0.9249 1.8934 H 0 0 0 0 0 0 + 2.5352 -2.6798 0.8535 H 0 0 0 0 0 0 + 0.9282 -2.0523 1.2439 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 14 1 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 8 17 1 0 0 0 + 9 10 1 0 0 0 + 9 13 1 0 0 0 + 9 18 1 0 0 0 + 10 19 1 0 0 0 + 10 20 1 0 0 0 + 11 21 1 0 0 0 + 11 22 1 0 0 0 + 12 23 1 0 0 0 + 12 24 1 0 0 0 + 13 14 1 0 0 0 + 13 25 1 0 0 0 + 13 26 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 +M END +> <Name> +50-13 + +> <Family> +misc + +> <PC_uM> +6.100000 + +> <TG_uM> +5.100000 + +> <RL_uM> +59.000000 + +> <set> +1 + +$$$$ +50-14 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 25 27 0 0 0 0 0 0 0 0999 V2000 + -1.9910 0.1443 -0.9211 N 0 0 0 0 0 0 + -1.7938 -1.1648 -1.1940 C 0 0 0 0 0 0 + -0.7108 -1.8735 -0.8480 N 0 0 0 0 0 0 + 0.2093 -1.1623 -0.1976 C 0 0 0 0 0 0 + 0.0992 0.1769 0.1276 C 0 0 0 0 0 0 + -1.0449 0.8111 -0.2348 C 0 0 0 0 0 0 + 1.5428 -1.6386 0.3581 C 0 0 0 0 0 0 + 1.4251 -1.6433 1.8962 C 0 0 0 0 0 0 + 1.2959 -0.1333 2.2511 C 0 0 0 0 0 0 + 1.3440 0.5628 0.8745 C 0 0 0 0 0 0 + -1.2489 2.1485 0.0071 N 0 0 0 0 0 0 + -2.7752 -1.8171 -1.8760 N 0 0 0 0 0 0 + 2.3459 -0.3443 0.1307 C 0 0 0 0 0 0 + 1.9374 -2.5440 -0.1033 H 0 0 0 0 0 0 + 2.3292 -2.0572 2.3566 H 0 0 0 0 0 0 + 0.5606 -2.2139 2.2523 H 0 0 0 0 0 0 + 2.1428 0.1754 2.8742 H 0 0 0 0 0 0 + 0.3695 0.0724 2.7984 H 0 0 0 0 0 0 + 1.5833 1.6266 0.8779 H 0 0 0 0 0 0 + -0.8762 2.5531 0.8602 H 0 0 0 0 0 0 + -2.1392 2.5292 -0.2987 H 0 0 0 0 0 0 + -2.6625 -2.7951 -2.0978 H 0 0 0 0 0 0 + -3.6067 -1.3181 -2.1551 H 0 0 0 0 0 0 + 2.4549 -0.0855 -0.9307 H 0 0 0 0 0 0 + 3.3365 -0.3651 0.5987 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 13 1 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 8 16 1 0 0 0 + 9 10 1 0 0 0 + 9 17 1 0 0 0 + 9 18 1 0 0 0 + 10 13 1 0 0 0 + 10 19 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 +M END +> <Name> +50-14 + +> <Family> +misc + +> <PC_uM> +117.000000 + +> <TG_uM> +5.600000 + +> <RL_uM> +43.000000 + +> <set> +0 + +$$$$ +50-15 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 33 0 0 0 0 0 0 0 0999 V2000 + -2.1928 0.6023 -1.2755 N 0 0 0 0 0 0 + -2.1383 -0.7209 -1.4842 C 0 0 0 0 0 0 + -1.0380 -1.4676 -1.3640 N 0 0 0 0 0 0 + 0.0779 -0.8137 -0.9989 C 0 0 0 0 0 0 + 0.1207 0.5566 -0.7632 C 0 0 0 0 0 0 + -1.0601 1.2374 -0.9322 C 0 0 0 0 0 0 + 1.4229 -1.6205 -0.8310 C 0 0 0 0 0 0 + 2.1994 -1.2868 0.5307 C 0 0 0 0 0 0 + 2.5554 0.0644 -0.2438 C 0 0 0 0 0 0 + 1.4447 1.1559 -0.3287 C 0 0 0 0 0 0 + -1.1628 2.5883 -0.6815 N 0 0 0 0 0 0 + -3.2892 -1.3519 -1.8445 N 0 0 0 0 0 0 + 2.5950 -0.8268 -1.5342 C 0 0 0 0 0 0 + 3.3890 -2.2078 0.8589 C 0 0 0 0 0 0 + 1.3568 -1.1479 1.8045 C 0 0 0 0 0 0 + 1.3578 -2.6812 -1.0924 H 0 0 0 0 0 0 + 3.5186 0.5089 0.0306 H 0 0 0 0 0 0 + 1.3301 1.6322 0.6514 H 0 0 0 0 0 0 + 1.7505 1.9200 -1.0527 H 0 0 0 0 0 0 + -0.3809 3.1908 -0.9162 H 0 0 0 0 0 0 + -2.0796 2.9968 -0.8361 H 0 0 0 0 0 0 + -3.2821 -2.3476 -2.0085 H 0 0 0 0 0 0 + -4.1407 -0.8198 -1.9449 H 0 0 0 0 0 0 + 2.3466 -0.3245 -2.4756 H 0 0 0 0 0 0 + 3.5178 -1.3877 -1.7086 H 0 0 0 0 0 0 + 3.9939 -1.7788 1.6656 H 0 0 0 0 0 0 + 4.0593 -2.3805 0.0139 H 0 0 0 0 0 0 + 3.0323 -3.1896 1.1899 H 0 0 0 0 0 0 + 1.9575 -0.7259 2.6181 H 0 0 0 0 0 0 + 0.9888 -2.1272 2.1304 H 0 0 0 0 0 0 + 0.4840 -0.5023 1.6878 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 13 1 0 0 0 + 7 16 1 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 8 15 1 0 0 0 + 9 10 1 0 0 0 + 9 13 1 0 0 0 + 9 17 1 0 0 0 + 10 18 1 0 0 0 + 10 19 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 15 29 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 +M END +> <Name> +50-15 + +> <Family> +misc + +> <PC_uM> +77.000000 + +> <TG_uM> +39.000000 + +> <RL_uM> +112.000000 + +> <set> +1 + +$$$$ +50-16 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 27 29 0 0 0 0 0 0 0 0999 V2000 + -2.3746 0.3045 -0.5722 N 0 0 0 0 0 0 + -2.1164 -0.9760 -1.0186 C 0 0 0 0 0 0 + -0.9717 -1.6988 -0.9195 N 0 0 0 0 0 0 + 0.0043 -1.0374 -0.3116 C 0 0 0 0 0 0 + -0.2021 0.4556 0.2442 C 0 0 0 0 0 0 + -1.4288 1.0338 0.0588 C 0 0 0 0 0 0 + 1.5357 -1.7645 0.1170 C 0 0 0 0 0 0 + 1.1332 -1.0001 1.2239 C 0 0 0 0 0 0 + 1.5902 0.4243 -0.0572 C 0 0 0 0 0 0 + 1.1126 1.2835 0.8924 N 0 0 0 0 0 0 + -1.7082 2.3325 0.4627 N 0 0 0 0 0 0 + -3.1553 -1.6019 -1.6414 N 0 0 0 0 0 0 + 2.5551 0.6469 1.6399 C 0 0 0 0 0 0 + 3.0269 -0.9944 0.7838 C 0 0 0 0 0 0 + 1.4515 -2.8327 0.3280 H 0 0 0 0 0 0 + 1.6537 -1.1889 2.1885 H 0 0 0 0 0 0 + 0.1148 -1.0603 1.6913 H 0 0 0 0 0 0 + 1.2394 0.4407 -1.1342 H 0 0 0 0 0 0 + 2.6313 0.6732 -0.3688 H 0 0 0 0 0 0 + -1.1013 3.0123 0.0019 H 0 0 0 0 0 0 + -1.5677 2.4568 1.4665 H 0 0 0 0 0 0 + -3.0332 -2.5413 -1.9895 H 0 0 0 0 0 0 + -4.0368 -1.1221 -1.7473 H 0 0 0 0 0 0 + 2.3588 0.5265 2.7134 H 0 0 0 0 0 0 + 3.3696 1.3677 1.4817 H 0 0 0 0 0 0 + 3.7557 -0.8233 -0.0218 H 0 0 0 0 0 0 + 3.5105 -1.6354 1.5380 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 14 1 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 8 17 1 0 0 0 + 9 10 1 0 0 0 + 9 18 1 0 0 0 + 9 19 1 0 0 0 + 10 13 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 1 0 0 0 + 13 24 1 0 0 0 + 13 25 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 +M END +> <Name> +50-16 + +> <Family> +misc + +> <PC_uM> +>46 + +> <TG_uM> +46.000000 + +> <RL_uM> +>46 + +> <set> +2 + +$$$$ +50-17 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 30 32 0 0 0 0 0 0 0 0999 V2000 + -2.6056 0.2069 -0.5404 N 0 0 0 0 0 0 + -2.4918 -1.1047 -0.3279 C 0 0 0 0 0 0 + -1.3813 -1.7023 0.1034 N 0 0 0 0 0 0 + -0.3072 -0.9183 0.3389 C 0 0 0 0 0 0 + -0.3286 0.4565 0.1455 C 0 0 0 0 0 0 + -1.5254 0.9737 -0.3235 C 0 0 0 0 0 0 + 0.9100 -1.6217 0.8915 C 0 0 0 0 0 0 + 2.1792 -0.7554 0.9936 C 0 0 0 0 0 0 + 1.7999 0.6508 1.4588 C 0 0 0 0 0 0 + 0.9056 1.2986 0.3929 C 0 0 0 0 0 0 + -1.7113 2.3246 -0.5256 N 0 0 0 0 0 0 + -3.5802 -1.8864 -0.5621 N 0 0 0 0 0 0 + 1.7004 1.4822 -0.9069 C 0 0 0 0 0 0 + 2.3016 0.1718 -1.3739 C 0 0 0 0 0 0 + 2.3528 -0.1209 -2.5732 O 0 0 0 0 0 0 + 2.9646 -0.6971 -0.3245 C 0 0 0 0 0 0 + 1.1099 -2.5234 0.3005 H 0 0 0 0 0 0 + 0.6444 -1.9581 1.9027 H 0 0 0 0 0 0 + 2.8367 -1.2178 1.7411 H 0 0 0 0 0 0 + 2.7007 1.2559 1.6197 H 0 0 0 0 0 0 + 1.2739 0.5996 2.4209 H 0 0 0 0 0 0 + 0.6050 2.2830 0.7722 H 0 0 0 0 0 0 + -0.9512 2.8854 -0.8929 H 0 0 0 0 0 0 + -2.6325 2.5903 -0.8615 H 0 0 0 0 0 0 + -3.5228 -2.8819 -0.4069 H 0 0 0 0 0 0 + -4.4379 -1.4653 -0.8867 H 0 0 0 0 0 0 + 2.5255 2.1871 -0.7534 H 0 0 0 0 0 0 + 1.0646 1.8779 -1.7067 H 0 0 0 0 0 0 + 3.1018 -1.7045 -0.7326 H 0 0 0 0 0 0 + 3.9595 -0.2732 -0.1430 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 1 0 0 0 + 7 17 1 0 0 0 + 7 18 1 0 0 0 + 8 9 1 0 0 0 + 8 16 1 0 0 0 + 8 19 1 0 0 0 + 9 10 1 0 0 0 + 9 20 1 0 0 0 + 9 21 1 0 0 0 + 10 13 1 0 0 0 + 10 22 1 0 0 0 + 11 23 1 0 0 0 + 11 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 16 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 +M END +> <Name> +50-17 + +> <Family> +misc + +> <PC_uM> +260.000000 + +> <TG_uM> +34.000000 + +> <RL_uM> +237.000000 + +> <set> +1 + +$$$$ +50-18 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 36 0 0 0 0 0 0 0 0999 V2000 + -2.3310 3.0726 -0.3098 N 0 0 0 0 0 0 + -2.4396 1.7983 0.1153 C 0 0 0 0 0 0 + -1.4190 1.0267 0.4980 N 0 0 0 0 0 0 + -0.2270 1.6203 0.4205 C 0 0 0 0 0 0 + -0.0118 2.9147 0.0093 C 0 0 0 0 0 0 + -1.1103 3.6354 -0.3437 C 0 0 0 0 0 0 + -1.0204 4.9238 -0.8183 N 0 0 0 0 0 0 + -3.6877 1.2555 0.1576 N 0 0 0 0 0 0 + 1.0514 0.9939 0.7638 C 0 0 0 0 0 0 + 2.0093 1.9253 0.5632 C 0 0 0 0 0 0 + 1.4381 3.2378 0.0517 C 0 0 0 0 0 0 + 3.4789 1.8016 0.7689 C 0 0 0 0 0 0 + 1.1537 -0.4057 1.2702 C 0 0 0 0 0 0 + 1.3023 -1.3994 0.1500 C 0 0 0 0 0 0 + 0.4050 -2.3582 -0.1314 C 0 0 0 0 0 0 + 0.5580 -3.3478 -1.2502 C 0 0 0 0 0 0 + 0.6122 -4.7740 -0.7256 C 0 0 0 0 0 0 + -0.3145 5.5419 -0.4311 H 0 0 0 0 0 0 + -1.9004 5.3729 -1.0538 H 0 0 0 0 0 0 + -3.8061 0.3025 0.4674 H 0 0 0 0 0 0 + -4.4831 1.8075 -0.1266 H 0 0 0 0 0 0 + 1.6443 4.0531 0.7516 H 0 0 0 0 0 0 + 1.8247 3.4720 -0.9447 H 0 0 0 0 0 0 + 4.0097 2.0046 -0.1665 H 0 0 0 0 0 0 + 3.7685 0.8018 1.1040 H 0 0 0 0 0 0 + 3.8175 2.5200 1.5220 H 0 0 0 0 0 0 + 0.2872 -0.6445 1.8993 H 0 0 0 0 0 0 + 2.0244 -0.5045 1.9296 H 0 0 0 0 0 0 + 2.2117 -1.3185 -0.4445 H 0 0 0 0 0 0 + -0.5059 -2.4351 0.4620 H 0 0 0 0 0 0 + 1.4625 -3.1436 -1.8348 H 0 0 0 0 0 0 + -0.2938 -3.2421 -1.9317 H 0 0 0 0 0 0 + 0.7105 -5.4791 -1.5572 H 0 0 0 0 0 0 + -0.2986 -5.0288 -0.1731 H 0 0 0 0 0 0 + 1.4679 -4.9172 -0.0572 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 9 1 0 0 0 + 5 6 2 0 0 0 + 5 11 1 0 0 0 + 6 7 1 0 0 0 + 7 18 1 0 0 0 + 7 19 1 0 0 0 + 8 20 1 0 0 0 + 8 21 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 11 1 0 0 0 + 10 12 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 12 26 1 0 0 0 + 13 14 1 0 0 0 + 13 27 1 0 0 0 + 13 28 1 0 0 0 + 14 15 2 0 0 0 + 14 29 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 16 17 1 0 0 0 + 16 31 1 0 0 0 + 16 32 1 0 0 0 + 17 33 1 0 0 0 + 17 34 1 0 0 0 + 17 35 1 0 0 0 +M END +> <Name> +50-18 + +> <Family> +misc + +> <PC_uM> +176.000000 + +> <TG_uM> +30.000000 + +> <RL_uM> +101.000000 + +> <set> +2 + +$$$$ +50-19 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 25 27 0 0 0 0 0 0 0 0999 V2000 + -2.0910 1.1799 -0.1403 N 0 0 0 0 0 0 + -2.0533 -0.1550 -0.1560 C 0 0 0 0 0 0 + -0.9396 -0.8804 -0.0802 N 0 0 0 0 0 0 + 0.2230 -0.2005 -0.0088 C 0 0 0 0 0 0 + 0.2884 1.1962 0.0201 C 0 0 0 0 0 0 + -0.9301 1.8432 -0.0194 C 0 0 0 0 0 0 + 1.3915 -1.0049 0.0483 C 0 0 0 0 0 0 + 2.6088 -0.3515 -0.0620 C 0 0 0 0 0 0 + 2.7967 1.1129 -0.3165 C 0 0 0 0 0 0 + 1.6026 1.9077 0.2172 C 0 0 0 0 0 0 + -1.0290 3.2188 0.0000 N 0 0 0 0 0 0 + -3.2356 -0.8218 -0.2548 N 0 0 0 0 0 0 + 1.5993 -2.4227 0.1592 C 0 0 0 0 0 0 + 2.9321 -2.7704 0.1809 C 0 0 0 0 0 0 + 3.9469 -1.4048 0.0327 S 0 0 0 0 0 0 + 2.8763 1.2625 -1.4013 H 0 0 0 0 0 0 + 3.7216 1.4916 0.1333 H 0 0 0 0 0 0 + 1.7302 2.0751 1.2947 H 0 0 0 0 0 0 + 1.5990 2.8898 -0.2690 H 0 0 0 0 0 0 + -0.3941 3.7470 0.5896 H 0 0 0 0 0 0 + -1.9753 3.5868 -0.0371 H 0 0 0 0 0 0 + -3.2401 -1.8308 -0.2692 H 0 0 0 0 0 0 + -4.0990 -0.3027 -0.3141 H 0 0 0 0 0 0 + 0.7969 -3.1484 0.2361 H 0 0 0 0 0 0 + 3.3550 -3.7632 0.2704 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 7 13 1 0 0 0 + 8 9 1 0 0 0 + 8 15 1 0 0 0 + 9 10 1 0 0 0 + 9 16 1 0 0 0 + 9 17 1 0 0 0 + 10 18 1 0 0 0 + 10 19 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 22 1 0 0 0 + 12 23 1 0 0 0 + 13 14 2 0 0 0 + 13 24 1 0 0 0 + 14 15 1 0 0 0 + 14 25 1 0 0 0 +M END +> <Name> +50-19 + +> <Family> +misc + +> <PC_uM> +>352 + +> <TG_uM> +101.000000 + +> <RL_uM> +30.000000 + +> <set> +1 + +$$$$ +50-20 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 25 27 0 0 0 0 0 0 0 0999 V2000 + -2.8293 0.9659 -0.3168 N 0 0 0 0 0 0 + -2.7335 -0.3347 -0.6297 C 0 0 0 0 0 0 + -1.6474 -1.0870 -0.4359 N 0 0 0 0 0 0 + -0.5817 -0.4622 0.1115 C 0 0 0 0 0 0 + -0.6086 0.8614 0.4607 C 0 0 0 0 0 0 + -1.7659 1.5579 0.2472 C 0 0 0 0 0 0 + -1.8704 2.9027 0.5227 N 0 0 0 0 0 0 + -3.8216 -0.9320 -1.1881 N 0 0 0 0 0 0 + 0.6686 -0.9605 0.4159 C 0 0 0 0 0 0 + 1.4630 0.0378 0.9609 C 0 0 0 0 0 0 + 0.6939 1.3267 1.0357 C 0 0 0 0 0 0 + 1.1954 -2.2587 0.2515 C 0 0 0 0 0 0 + 2.5118 -2.5107 0.6443 C 0 0 0 0 0 0 + 3.2948 -1.4851 1.1931 C 0 0 0 0 0 0 + 2.7730 -0.1995 1.3551 C 0 0 0 0 0 0 + -1.3957 3.2763 1.3384 H 0 0 0 0 0 0 + -2.7729 3.3250 0.3248 H 0 0 0 0 0 0 + -3.7826 -1.9093 -1.4368 H 0 0 0 0 0 0 + -4.6594 -0.3933 -1.3504 H 0 0 0 0 0 0 + 0.5785 1.6567 2.0720 H 0 0 0 0 0 0 + 1.1545 2.0974 0.4110 H 0 0 0 0 0 0 + 0.5847 -3.0513 -0.1749 H 0 0 0 0 0 0 + 2.9329 -3.5077 0.5241 H 0 0 0 0 0 0 + 4.3203 -1.6940 1.4956 H 0 0 0 0 0 0 + 3.3832 0.5935 1.7806 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 9 1 0 0 0 + 5 6 2 0 0 0 + 5 11 1 0 0 0 + 6 7 1 0 0 0 + 7 16 1 0 0 0 + 7 17 1 0 0 0 + 8 18 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 12 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 20 1 0 0 0 + 11 21 1 0 0 0 + 12 13 2 0 0 0 + 12 22 1 0 0 0 + 13 14 1 0 0 0 + 13 23 1 0 0 0 + 14 15 2 0 0 0 + 14 24 1 0 0 0 + 15 25 1 0 0 0 +M END +> <Name> +50-20 + +> <Family> +misc + +> <PC_uM> +>205 + +> <TG_uM> +20.000000 + +> <RL_uM> +29.000000 + +> <set> +1 + +$$$$ +51-1 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 36 0 0 0 0 0 0 0 0999 V2000 + -3.3830 0.1039 -2.5102 N 0 0 0 0 0 0 + -3.1049 -1.1287 -2.9275 C 0 0 0 0 0 0 + -1.9744 -1.7774 -2.6655 N 0 0 0 0 0 0 + -1.0522 -1.1535 -1.9482 C 0 0 0 0 0 0 + -1.2310 0.1325 -1.4590 C 0 0 0 0 0 0 + -2.4594 0.7213 -1.7637 C 0 0 0 0 0 0 + 0.0728 -1.8260 -1.7108 N 0 0 0 0 0 0 + 1.0764 -1.2371 -0.9958 C 0 0 0 0 0 0 + 1.0290 0.0582 -0.4655 C 0 0 0 0 0 0 + -0.1808 0.7320 -0.7162 C 0 0 0 0 0 0 + -2.7792 2.0098 -1.3746 N 0 0 0 0 0 0 + -4.0443 -1.7696 -3.6751 N 0 0 0 0 0 0 + 2.1418 0.5978 0.2646 C 0 0 0 0 0 0 + 2.2564 -2.1228 -0.6756 C 0 0 0 0 0 0 + 3.5509 -1.3276 -0.5773 C 0 0 0 0 0 0 + 3.3801 -0.0863 0.2714 C 0 0 0 0 0 0 + 4.4947 0.4172 0.9657 C 0 0 0 0 0 0 + 4.4011 1.6044 1.6822 C 0 0 0 0 0 0 + 3.2016 2.3025 1.6950 C 0 0 0 0 0 0 + 2.0948 1.8100 0.9936 C 0 0 0 0 0 0 + -0.3211 1.7496 -0.3601 H 0 0 0 0 0 0 + -2.4979 2.3214 -0.4505 H 0 0 0 0 0 0 + -3.6994 2.3304 -1.6626 H 0 0 0 0 0 0 + -3.8684 -2.7055 -4.0095 H 0 0 0 0 0 0 + -4.9132 -1.3037 -3.8917 H 0 0 0 0 0 0 + 2.3617 -2.9042 -1.4371 H 0 0 0 0 0 0 + 2.0493 -2.6221 0.2796 H 0 0 0 0 0 0 + 3.8750 -1.0103 -1.5768 H 0 0 0 0 0 0 + 4.3350 -1.9733 -0.1647 H 0 0 0 0 0 0 + 5.4456 -0.1143 0.9398 H 0 0 0 0 0 0 + 5.2650 1.9888 2.2209 H 0 0 0 0 0 0 + 3.1199 3.2357 2.2498 H 0 0 0 0 0 0 + 1.1784 2.3958 1.0463 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 16 2 0 0 0 + 13 20 1 0 0 0 + 14 15 1 0 0 0 + 14 26 1 0 0 0 + 14 27 1 0 0 0 + 15 16 1 0 0 0 + 15 28 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 19 1 0 0 0 + 18 31 1 0 0 0 + 19 20 2 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +51-1 + +> <Family> +misc + +> <PC_uM> +0.650000 + +> <TG_uM> +0.160000 + +> <RL_uM> +0.032000 + +> <set> +1 + +$$$$ +51-2 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -3.4642 -0.9301 -2.5367 N 0 0 0 0 0 0 + -3.1901 -2.1770 -2.9120 C 0 0 0 0 0 0 + -2.0631 -2.8213 -2.6255 N 0 0 0 0 0 0 + -1.1401 -2.1776 -1.9268 C 0 0 0 0 0 0 + -1.3145 -0.8754 -1.4813 C 0 0 0 0 0 0 + -2.5398 -0.2921 -1.8087 C 0 0 0 0 0 0 + -0.0184 -2.8457 -1.6641 N 0 0 0 0 0 0 + 0.9858 -2.2372 -0.9663 C 0 0 0 0 0 0 + 0.9437 -0.9246 -0.4787 C 0 0 0 0 0 0 + -0.2633 -0.2554 -0.7564 C 0 0 0 0 0 0 + -2.8554 1.0096 -1.4625 N 0 0 0 0 0 0 + -4.1302 -2.8385 -3.6405 N 0 0 0 0 0 0 + 2.0578 -0.3647 0.2371 C 0 0 0 0 0 0 + 2.1614 -3.1168 -0.6159 C 0 0 0 0 0 0 + 3.4578 -2.3227 -0.5455 C 0 0 0 0 0 0 + 3.2910 -1.0547 0.2635 C 0 0 0 0 0 0 + 4.4052 -0.5356 0.9411 C 0 0 0 0 0 0 + 4.3131 0.6745 1.6201 C 0 0 0 0 0 0 + 3.1191 1.3882 1.6188 C 0 0 0 0 0 0 + 2.0128 0.8732 0.9315 C 0 0 0 0 0 0 + 3.1573 2.5640 2.3176 O 0 0 0 0 0 0 + 1.9632 3.3442 2.3392 C 0 0 0 0 0 0 + -0.4019 0.7747 -0.4381 H 0 0 0 0 0 0 + -2.5774 1.3490 -0.5473 H 0 0 0 0 0 0 + -3.7733 1.3241 -1.7641 H 0 0 0 0 0 0 + -3.9575 -3.7859 -3.9429 H 0 0 0 0 0 0 + -4.9967 -2.3766 -3.8748 H 0 0 0 0 0 0 + 2.2636 -3.9240 -1.3503 H 0 0 0 0 0 0 + 1.9526 -3.5822 0.3559 H 0 0 0 0 0 0 + 3.7813 -2.0385 -1.5552 H 0 0 0 0 0 0 + 4.2408 -2.9571 -0.1137 H 0 0 0 0 0 0 + 5.3548 -1.0695 0.9333 H 0 0 0 0 0 0 + 5.1845 1.0633 2.1440 H 0 0 0 0 0 0 + 1.0808 1.4301 0.9443 H 0 0 0 0 0 0 + 2.1652 4.2448 2.9270 H 0 0 0 0 0 0 + 1.1482 2.8017 2.8293 H 0 0 0 0 0 0 + 1.6815 3.6607 1.3296 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 2 0 0 0 + 13 20 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +51-2 + +> <Family> +misc + +> <PC_uM> +0.220000 + +> <TG_uM> +0.091000 + +> <RL_uM> +0.023000 + +> <set> +2 + +$$$$ +51-3 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -4.0957 0.1169 -3.0471 N 0 0 0 0 0 0 + -3.8119 -1.1157 -3.4605 C 0 0 0 0 0 0 + -2.6965 -1.7744 -3.1612 N 0 0 0 0 0 0 + -1.7962 -1.1610 -2.4078 C 0 0 0 0 0 0 + -1.9829 0.1240 -1.9189 C 0 0 0 0 0 0 + -3.1951 0.7237 -2.2647 C 0 0 0 0 0 0 + -0.6855 -1.8432 -2.1332 N 0 0 0 0 0 0 + 0.2960 -1.2653 -1.3796 C 0 0 0 0 0 0 + 0.2392 0.0277 -0.8452 C 0 0 0 0 0 0 + -0.9557 0.7120 -1.1358 C 0 0 0 0 0 0 + -3.5191 2.0126 -1.8807 N 0 0 0 0 0 0 + -4.7283 -1.7456 -4.2450 N 0 0 0 0 0 0 + 1.3294 0.5552 -0.0732 C 0 0 0 0 0 0 + 1.4571 -2.1610 -1.0213 C 0 0 0 0 0 0 + 2.7529 -1.3756 -0.8720 C 0 0 0 0 0 0 + 2.5618 -0.1360 -0.0233 C 0 0 0 0 0 0 + 3.6600 0.3554 0.7138 C 0 0 0 0 0 0 + 3.5556 1.5401 1.4348 C 0 0 0 0 0 0 + 2.3542 2.2404 1.4005 C 0 0 0 0 0 0 + 1.2664 1.7622 0.6578 C 0 0 0 0 0 0 + 4.5384 2.1157 2.1897 O 0 0 0 0 0 0 + 5.7829 1.4215 2.2623 C 0 0 0 0 0 0 + -1.1010 1.7290 -0.7801 H 0 0 0 0 0 0 + -3.2689 2.3175 -0.9454 H 0 0 0 0 0 0 + -4.4258 2.3417 -2.2000 H 0 0 0 0 0 0 + -4.5475 -2.6812 -4.5777 H 0 0 0 0 0 0 + -5.5854 -1.2721 -4.4905 H 0 0 0 0 0 0 + 1.5845 -2.9396 -1.7822 H 0 0 0 0 0 0 + 1.2120 -2.6631 -0.0766 H 0 0 0 0 0 0 + 3.1154 -1.0561 -1.8575 H 0 0 0 0 0 0 + 3.5164 -2.0299 -0.4349 H 0 0 0 0 0 0 + 4.5884 -0.2107 0.6931 H 0 0 0 0 0 0 + 2.2499 3.1725 1.9539 H 0 0 0 0 0 0 + 0.3547 2.3567 0.6820 H 0 0 0 0 0 0 + 6.4491 2.0004 2.9093 H 0 0 0 0 0 0 + 6.2522 1.3526 1.2755 H 0 0 0 0 0 0 + 5.6561 0.4318 2.7131 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 2 0 0 0 + 13 20 1 0 0 0 + 14 15 1 0 0 0 + 14 28 1 0 0 0 + 14 29 1 0 0 0 + 15 16 1 0 0 0 + 15 30 1 0 0 0 + 15 31 1 0 0 0 + 16 17 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 21 1 0 0 0 + 19 20 2 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +51-3 + +> <Family> +misc + +> <PC_uM> +7.700000 + +> <TG_uM> +4.700000 + +> <RL_uM> +1.600000 + +> <set> +0 + +$$$$ +51-4 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 34 0 0 0 0 0 0 0 0999 V2000 + -3.3356 -0.1447 -2.4134 N 0 0 0 0 0 0 + -3.0899 -1.4100 -2.7443 C 0 0 0 0 0 0 + -1.9708 -2.0641 -2.4481 N 0 0 0 0 0 0 + -1.0257 -1.4137 -1.7858 C 0 0 0 0 0 0 + -1.1720 -0.0943 -1.3893 C 0 0 0 0 0 0 + -2.3897 0.5019 -1.7223 C 0 0 0 0 0 0 + 0.0889 -2.0940 -1.5187 N 0 0 0 0 0 0 + 1.1080 -1.5106 -0.8595 C 0 0 0 0 0 0 + 1.0851 -0.1762 -0.4118 C 0 0 0 0 0 0 + -0.1014 0.5235 -0.7016 C 0 0 0 0 0 0 + -2.6736 1.8220 -1.4224 N 0 0 0 0 0 0 + -4.0518 -2.0808 -3.4347 N 0 0 0 0 0 0 + 2.2186 0.3789 0.2849 C 0 0 0 0 0 0 + 2.2344 -2.2749 -0.6171 C 0 0 0 0 0 0 + 3.3433 -1.7611 0.0552 C 0 0 0 0 0 0 + 3.3500 -0.4422 0.5097 C 0 0 0 0 0 0 + 4.4761 0.0584 1.1845 C 0 0 0 0 0 0 + 4.5083 1.3708 1.6481 C 0 0 0 0 0 0 + 3.4134 2.1968 1.4415 C 0 0 0 0 0 0 + 2.2877 1.7088 0.7712 C 0 0 0 0 0 0 + -0.2127 1.5622 -0.4031 H 0 0 0 0 0 0 + -2.3735 2.1919 -0.5260 H 0 0 0 0 0 0 + -3.5889 2.1447 -1.7232 H 0 0 0 0 0 0 + -3.9007 -3.0421 -3.7030 H 0 0 0 0 0 0 + -4.9129 -1.6120 -3.6752 H 0 0 0 0 0 0 + 2.2626 -3.3085 -0.9592 H 0 0 0 0 0 0 + 4.2027 -2.4113 0.2169 H 0 0 0 0 0 0 + 5.3455 -0.5766 1.3559 H 0 0 0 0 0 0 + 5.3873 1.7452 2.1692 H 0 0 0 0 0 0 + 3.4290 3.2246 1.8003 H 0 0 0 0 0 0 + 1.4568 2.3987 0.6361 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 16 2 0 0 0 + 13 20 1 0 0 0 + 14 15 2 0 0 0 + 14 26 1 0 0 0 + 15 16 1 0 0 0 + 15 27 1 0 0 0 + 16 17 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 19 1 0 0 0 + 18 29 1 0 0 0 + 19 20 2 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 +M END +> <Name> +51-4 + +> <Family> +misc + +> <PC_uM> +0.170000 + +> <TG_uM> +0.300000 + +> <RL_uM> +0.055000 + +> <set> +1 + +$$$$ +51-5 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 35 38 0 0 0 0 0 0 0 0999 V2000 + -3.4085 -1.2705 -2.4580 N 0 0 0 0 0 0 + -3.1660 -2.5416 -2.7681 C 0 0 0 0 0 0 + -2.0513 -3.1956 -2.4552 N 0 0 0 0 0 0 + -1.1076 -2.5386 -1.7974 C 0 0 0 0 0 0 + -1.2506 -1.2129 -1.4220 C 0 0 0 0 0 0 + -2.4640 -0.6172 -1.7711 C 0 0 0 0 0 0 + 0.0026 -3.2186 -1.5130 N 0 0 0 0 0 0 + 1.0201 -2.6290 -0.8568 C 0 0 0 0 0 0 + 1.0018 -1.2875 -0.4293 C 0 0 0 0 0 0 + -0.1811 -0.5887 -0.7378 C 0 0 0 0 0 0 + -2.7447 0.7083 -1.4924 N 0 0 0 0 0 0 + -4.1265 -3.2190 -3.4541 N 0 0 0 0 0 0 + 2.1350 -0.7259 0.2662 C 0 0 0 0 0 0 + 2.1404 -3.3955 -0.5968 C 0 0 0 0 0 0 + 3.2475 -2.8774 0.0738 C 0 0 0 0 0 0 + 3.2581 -1.5519 0.5080 C 0 0 0 0 0 0 + 4.3814 -1.0501 1.1801 C 0 0 0 0 0 0 + 4.4165 0.2700 1.6235 C 0 0 0 0 0 0 + 3.3320 1.1115 1.4040 C 0 0 0 0 0 0 + 2.2086 0.6155 0.7341 C 0 0 0 0 0 0 + 3.4881 2.3820 1.8859 O 0 0 0 0 0 0 + 2.4058 3.2893 1.6842 C 0 0 0 0 0 0 + -0.2925 0.4550 -0.4576 H 0 0 0 0 0 0 + -2.4505 1.0893 -0.5989 H 0 0 0 0 0 0 + -3.6569 1.0294 -1.8040 H 0 0 0 0 0 0 + -3.9775 -4.1848 -3.7069 H 0 0 0 0 0 0 + -4.9841 -2.7505 -3.7070 H 0 0 0 0 0 0 + 2.1651 -4.4343 -0.9230 H 0 0 0 0 0 0 + 4.1026 -3.5296 0.2504 H 0 0 0 0 0 0 + 5.2468 -1.6859 1.3667 H 0 0 0 0 0 0 + 5.3000 0.6370 2.1429 H 0 0 0 0 0 0 + 1.3636 1.2752 0.5648 H 0 0 0 0 0 0 + 2.6914 4.2501 2.1229 H 0 0 0 0 0 0 + 1.5022 2.9435 2.1970 H 0 0 0 0 0 0 + 2.2217 3.4508 0.6171 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 2 0 0 0 + 13 20 1 0 0 0 + 14 15 2 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 15 29 1 0 0 0 + 16 17 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 19 1 0 0 0 + 18 31 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 32 1 0 0 0 + 21 22 1 0 0 0 + 22 33 1 0 0 0 + 22 34 1 0 0 0 + 22 35 1 0 0 0 +M END +> <Name> +51-5 + +> <Family> +misc + +> <PC_uM> +0.700000 + +> <TG_uM> +0.340000 + +> <RL_uM> +0.092000 + +> <set> +2 + +$$$$ +51-6 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 33 36 0 0 0 0 0 0 0 0999 V2000 + -3.8367 1.1699 -0.6864 N 0 0 0 0 0 0 + -3.6639 -0.1482 -0.7530 C 0 0 0 0 0 0 + -2.4858 -0.7614 -0.6794 N 0 0 0 0 0 0 + -1.4026 -0.0152 -0.5202 C 0 0 0 0 0 0 + -1.4650 1.3674 -0.4401 C 0 0 0 0 0 0 + -2.7402 1.9242 -0.5496 C 0 0 0 0 0 0 + -0.2378 -0.6648 -0.4330 N 0 0 0 0 0 0 + 0.9372 -0.0106 -0.2735 C 0 0 0 0 0 0 + 0.9437 1.3839 -0.1687 C 0 0 0 0 0 0 + -0.2655 2.0759 -0.2460 C 0 0 0 0 0 0 + -2.9635 3.2858 -0.4534 N 0 0 0 0 0 0 + -4.7722 -0.9231 -0.9062 N 0 0 0 0 0 0 + 2.2143 2.1318 0.1509 C 0 0 0 0 0 0 + 2.1579 -0.7147 -0.1965 C 0 0 0 0 0 0 + 3.4082 -0.0477 -0.2108 C 0 0 0 0 0 0 + 3.4471 1.4468 -0.4280 C 0 0 0 0 0 0 + 2.1913 -2.1229 -0.1175 C 0 0 0 0 0 0 + 3.3944 -2.8318 -0.0338 C 0 0 0 0 0 0 + 4.6055 -2.1506 -0.0411 C 0 0 0 0 0 0 + 4.6154 -0.7629 -0.1394 C 0 0 0 0 0 0 + -0.2775 3.1587 -0.1391 H 0 0 0 0 0 0 + -2.2969 3.9182 -0.8847 H 0 0 0 0 0 0 + -3.9341 3.5720 -0.5433 H 0 0 0 0 0 0 + -4.6805 -1.9268 -0.9599 H 0 0 0 0 0 0 + -5.6814 -0.4884 -0.9644 H 0 0 0 0 0 0 + 2.3014 2.1905 1.2437 H 0 0 0 0 0 0 + 2.1660 3.1590 -0.2296 H 0 0 0 0 0 0 + 4.3455 1.8829 0.0244 H 0 0 0 0 0 0 + 3.5001 1.6268 -1.5095 H 0 0 0 0 0 0 + 1.2608 -2.6923 -0.1098 H 0 0 0 0 0 0 + 3.3801 -3.9183 0.0339 H 0 0 0 0 0 0 + 5.5427 -2.7011 0.0166 H 0 0 0 0 0 0 + 5.5697 -0.2382 -0.1725 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 16 1 0 0 0 + 13 26 1 0 0 0 + 13 27 1 0 0 0 + 14 15 2 0 0 0 + 14 17 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 28 1 0 0 0 + 16 29 1 0 0 0 + 17 18 2 0 0 0 + 17 30 1 0 0 0 + 18 19 1 0 0 0 + 18 31 1 0 0 0 + 19 20 2 0 0 0 + 19 32 1 0 0 0 + 20 33 1 0 0 0 +M END +> <Name> +51-6 + +> <Family> +misc + +> <PC_uM> +15.800000 + +> <TG_uM> +0.180000 + +> <RL_uM> +0.640000 + +> <set> +0 + +$$$$ +51-7 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -3.8651 2.1238 -0.3994 N 0 0 0 0 0 0 + -3.6826 0.8192 -0.5904 C 0 0 0 0 0 0 + -2.5006 0.2096 -0.5679 N 0 0 0 0 0 0 + -1.4218 0.9475 -0.3514 C 0 0 0 0 0 0 + -1.4943 2.3156 -0.1398 C 0 0 0 0 0 0 + -2.7778 2.8640 -0.1546 C 0 0 0 0 0 0 + -0.2500 0.3045 -0.3482 N 0 0 0 0 0 0 + 0.9230 0.9545 -0.1629 C 0 0 0 0 0 0 + 0.9218 2.3355 0.0571 C 0 0 0 0 0 0 + -0.2948 3.0188 0.0737 C 0 0 0 0 0 0 + -3.0061 4.2181 0.0109 N 0 0 0 0 0 0 + -4.7842 0.0555 -0.8257 N 0 0 0 0 0 0 + 2.1957 3.0678 0.3989 C 0 0 0 0 0 0 + 2.1499 0.2579 -0.1772 C 0 0 0 0 0 0 + 3.3920 0.9349 -0.1708 C 0 0 0 0 0 0 + 3.4163 2.4421 -0.2665 C 0 0 0 0 0 0 + 2.1964 -1.1525 -0.2153 C 0 0 0 0 0 0 + 3.4023 -1.8661 -0.2234 C 0 0 0 0 0 0 + 4.6062 -1.1701 -0.2074 C 0 0 0 0 0 0 + 4.6020 0.2245 -0.1913 C 0 0 0 0 0 0 + 3.2621 -3.2270 -0.2497 O 0 0 0 0 0 0 + 4.4639 -3.9964 -0.2592 C 0 0 0 0 0 0 + -0.3107 4.0907 0.2594 H 0 0 0 0 0 0 + -2.4473 4.7256 0.6895 H 0 0 0 0 0 0 + -3.9817 4.4994 -0.0253 H 0 0 0 0 0 0 + -4.6849 -0.9377 -0.9756 H 0 0 0 0 0 0 + -5.6960 0.4880 -0.8498 H 0 0 0 0 0 0 + 2.3137 3.0406 1.4901 H 0 0 0 0 0 0 + 2.1292 4.1214 0.1026 H 0 0 0 0 0 0 + 4.3242 2.8473 0.1954 H 0 0 0 0 0 0 + 3.4385 2.7098 -1.3308 H 0 0 0 0 0 0 + 1.2645 -1.7198 -0.2286 H 0 0 0 0 0 0 + 5.5675 -1.6764 -0.2197 H 0 0 0 0 0 0 + 5.5522 0.7577 -0.2072 H 0 0 0 0 0 0 + 4.1815 -5.0534 -0.2778 H 0 0 0 0 0 0 + 5.0494 -3.8228 0.6496 H 0 0 0 0 0 0 + 5.0541 -3.7923 -1.1586 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 17 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 21 1 0 0 0 + 19 20 2 0 0 0 + 19 33 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +51-7 + +> <Family> +misc + +> <PC_uM> +38.400000 + +> <TG_uM> +0.570000 + +> <RL_uM> +3.200000 + +> <set> +0 + +$$$$ +51-9 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -4.7057 1.1215 -1.1162 N 0 0 0 0 0 0 + -4.4955 -0.1924 -1.1518 C 0 0 0 0 0 0 + -3.3107 -0.7737 -0.9857 N 0 0 0 0 0 0 + -2.2608 0.0025 -0.7604 C 0 0 0 0 0 0 + -2.3634 1.3835 -0.7045 C 0 0 0 0 0 0 + -3.6410 1.9056 -0.9122 C 0 0 0 0 0 0 + -1.0890 -0.6148 -0.5815 N 0 0 0 0 0 0 + 0.0558 0.0708 -0.3487 C 0 0 0 0 0 0 + 0.0189 1.4645 -0.2633 C 0 0 0 0 0 0 + -1.1986 2.1245 -0.4356 C 0 0 0 0 0 0 + -3.9045 3.2621 -0.8514 N 0 0 0 0 0 0 + -5.5701 -0.9978 -1.3728 N 0 0 0 0 0 0 + 1.2433 2.2458 0.1351 C 0 0 0 0 0 0 + 1.2864 -0.5998 -0.1773 C 0 0 0 0 0 0 + 2.5297 0.0902 -0.1166 C 0 0 0 0 0 0 + 2.5294 1.5883 -0.3520 C 0 0 0 0 0 0 + 1.3311 -2.0030 -0.0762 C 0 0 0 0 0 0 + 2.5327 -2.6915 0.0967 C 0 0 0 0 0 0 + 3.7368 -1.9960 0.1566 C 0 0 0 0 0 0 + 3.7491 -0.6069 0.0378 C 0 0 0 0 0 0 + 4.8843 0.1614 0.0464 O 0 0 0 0 0 0 + 6.1324 -0.5126 0.1985 C 0 0 0 0 0 0 + -1.2449 3.2078 -0.3448 H 0 0 0 0 0 0 + -3.2245 3.9062 -1.2428 H 0 0 0 0 0 0 + -4.8730 3.5221 -1.0143 H 0 0 0 0 0 0 + -5.4494 -1.9994 -1.4058 H 0 0 0 0 0 0 + -6.4834 -0.5879 -1.5022 H 0 0 0 0 0 0 + 1.2543 2.3156 1.2307 H 0 0 0 0 0 0 + 1.1959 3.2684 -0.2578 H 0 0 0 0 0 0 + 3.3717 2.0734 0.1538 H 0 0 0 0 0 0 + 2.6488 1.7556 -1.4303 H 0 0 0 0 0 0 + 0.4107 -2.5872 -0.1212 H 0 0 0 0 0 0 + 2.5273 -3.7772 0.1801 H 0 0 0 0 0 0 + 4.6477 -2.5747 0.2839 H 0 0 0 0 0 0 + 6.9221 0.2448 0.1858 H 0 0 0 0 0 0 + 6.3139 -1.1975 -0.6362 H 0 0 0 0 0 0 + 6.1841 -1.0323 1.1607 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 17 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 19 20 2 0 0 0 + 19 34 1 0 0 0 + 20 21 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +51-9 + +> <Family> +misc + +> <PC_uM> +8.600000 + +> <TG_uM> +0.150000 + +> <RL_uM> +0.600000 + +> <set> +0 + +$$$$ +51-8 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 37 40 0 0 0 0 0 0 0 0999 V2000 + -4.4276 1.4179 -0.7291 N 0 0 0 0 0 0 + -4.2512 0.1010 -0.8074 C 0 0 0 0 0 0 + -3.0741 -0.5114 -0.7139 N 0 0 0 0 0 0 + -1.9938 0.2359 -0.5410 C 0 0 0 0 0 0 + -2.0602 1.6174 -0.4453 C 0 0 0 0 0 0 + -3.3394 2.1698 -0.5281 C 0 0 0 0 0 0 + -0.8270 -0.4112 -0.4641 N 0 0 0 0 0 0 + 0.3473 0.2456 -0.3130 C 0 0 0 0 0 0 + 0.3523 1.6400 -0.2083 C 0 0 0 0 0 0 + -0.8595 2.3291 -0.2699 C 0 0 0 0 0 0 + -3.5608 3.5342 -0.4800 N 0 0 0 0 0 0 + -5.3542 -0.6735 -0.9970 N 0 0 0 0 0 0 + 1.6253 2.3908 0.0947 C 0 0 0 0 0 0 + 1.5701 -0.4562 -0.2479 C 0 0 0 0 0 0 + 2.8170 0.2110 -0.2748 C 0 0 0 0 0 0 + 2.8536 1.7051 -0.4935 C 0 0 0 0 0 0 + 1.6102 -1.8631 -0.1691 C 0 0 0 0 0 0 + 2.8170 -2.5749 -0.0969 C 0 0 0 0 0 0 + 4.0308 -1.8972 -0.1167 C 0 0 0 0 0 0 + 4.0255 -0.5062 -0.2154 C 0 0 0 0 0 0 + 5.2722 -2.4665 -0.0597 O 0 0 0 0 0 0 + 5.3214 -3.8885 0.0496 C 0 0 0 0 0 0 + -0.8710 3.4128 -0.1741 H 0 0 0 0 0 0 + -3.0102 4.0933 0.1639 H 0 0 0 0 0 0 + -4.5337 3.8170 -0.5565 H 0 0 0 0 0 0 + -5.2594 -1.6763 -1.0613 H 0 0 0 0 0 0 + -6.2624 -0.2395 -1.0722 H 0 0 0 0 0 0 + 1.7235 2.4540 1.1863 H 0 0 0 0 0 0 + 1.5717 3.4164 -0.2895 H 0 0 0 0 0 0 + 3.7556 2.1420 -0.0491 H 0 0 0 0 0 0 + 2.8975 1.8841 -1.5756 H 0 0 0 0 0 0 + 0.6807 -2.4345 -0.1518 H 0 0 0 0 0 0 + 2.7616 -3.6582 -0.0296 H 0 0 0 0 0 0 + 4.9738 0.0289 -0.2586 H 0 0 0 0 0 0 + 6.3746 -4.1822 0.0925 H 0 0 0 0 0 0 + 4.8769 -4.3657 -0.8298 H 0 0 0 0 0 0 + 4.8414 -4.2290 0.9730 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 23 1 0 0 0 + 11 24 1 0 0 0 + 11 25 1 0 0 0 + 12 26 1 0 0 0 + 12 27 1 0 0 0 + 13 16 1 0 0 0 + 13 28 1 0 0 0 + 13 29 1 0 0 0 + 14 15 2 0 0 0 + 14 17 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 18 2 0 0 0 + 17 32 1 0 0 0 + 18 19 1 0 0 0 + 18 33 1 0 0 0 + 19 20 2 0 0 0 + 19 21 1 0 0 0 + 20 34 1 0 0 0 + 21 22 1 0 0 0 + 22 35 1 0 0 0 + 22 36 1 0 0 0 + 22 37 1 0 0 0 +M END +> <Name> +51-8 + +> <Family> +misc + +> <PC_uM> +6.700000 + +> <TG_uM> +0.110000 + +> <RL_uM> +0.240000 + +> <set> +0 + +$$$$ +51-10 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 31 34 0 0 0 0 0 0 0 0999 V2000 + -3.8182 1.1593 -0.3373 N 0 0 0 0 0 0 + -3.6574 -0.1579 -0.4396 C 0 0 0 0 0 0 + -2.4851 -0.7832 -0.3797 N 0 0 0 0 0 0 + -1.3966 -0.0513 -0.1955 C 0 0 0 0 0 0 + -1.4457 1.3296 -0.0761 C 0 0 0 0 0 0 + -2.7154 1.8998 -0.1766 C 0 0 0 0 0 0 + -0.2396 -0.7139 -0.1253 N 0 0 0 0 0 0 + 0.9371 -0.0677 0.0724 C 0 0 0 0 0 0 + 0.9679 1.3317 0.2110 C 0 0 0 0 0 0 + -0.2393 2.0268 0.1354 C 0 0 0 0 0 0 + -2.9283 3.2602 -0.0460 N 0 0 0 0 0 0 + -4.7720 -0.9182 -0.6173 N 0 0 0 0 0 0 + 2.1745 2.0117 0.4190 C 0 0 0 0 0 0 + 2.1593 -0.7733 0.1469 C 0 0 0 0 0 0 + 3.3804 -0.0815 0.3572 C 0 0 0 0 0 0 + 3.3718 1.3086 0.4913 C 0 0 0 0 0 0 + 2.2165 -2.1785 0.0173 C 0 0 0 0 0 0 + 3.4257 -2.8740 0.0913 C 0 0 0 0 0 0 + 4.6115 -2.1808 0.2975 C 0 0 0 0 0 0 + 4.5892 -0.7931 0.4297 C 0 0 0 0 0 0 + -0.2502 3.1095 0.2446 H 0 0 0 0 0 0 + -2.2567 3.8989 -0.4601 H 0 0 0 0 0 0 + -3.8966 3.5556 -0.1316 H 0 0 0 0 0 0 + -4.6892 -1.9209 -0.6979 H 0 0 0 0 0 0 + -5.6773 -0.4741 -0.6656 H 0 0 0 0 0 0 + 2.1923 3.0958 0.5261 H 0 0 0 0 0 0 + 4.2978 1.8595 0.6534 H 0 0 0 0 0 0 + 1.3023 -2.7503 -0.1454 H 0 0 0 0 0 0 + 3.4371 -3.9576 -0.0126 H 0 0 0 0 0 0 + 5.5561 -2.7186 0.3559 H 0 0 0 0 0 0 + 5.5309 -0.2684 0.5909 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 12 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 11 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 14 1 0 0 0 + 9 10 2 0 0 0 + 9 13 1 0 0 0 + 10 21 1 0 0 0 + 11 22 1 0 0 0 + 11 23 1 0 0 0 + 12 24 1 0 0 0 + 12 25 1 0 0 0 + 13 16 2 0 0 0 + 13 26 1 0 0 0 + 14 15 2 0 0 0 + 14 17 1 0 0 0 + 15 16 1 0 0 0 + 15 20 1 0 0 0 + 16 27 1 0 0 0 + 17 18 2 0 0 0 + 17 28 1 0 0 0 + 18 19 1 0 0 0 + 18 29 1 0 0 0 + 19 20 2 0 0 0 + 19 30 1 0 0 0 + 20 31 1 0 0 0 +M END +> <Name> +51-10 + +> <Family> +misc + +> <PC_uM> +>0.4 + +> <TG_uM> +0.460000 + +> <RL_uM> +2.400000 + +> <set> +0 + +$$$$ +46-210057 + Cerius2 12180216033D 1 1.00000 + Structure written by MMmdl. + 39 40 0 0 0 0 0 0 0 0999 V2000 + -2.8284 1.2604 3.3541 N 0 0 0 0 0 0 + -3.3955 0.5713 2.3605 C 0 0 0 0 0 0 + -2.7309 -0.2154 1.5116 N 0 0 0 0 0 0 + -1.3931 -0.3178 1.6803 C 0 0 0 0 0 0 + -0.7313 0.3607 2.6834 C 0 0 0 0 0 0 + -1.4984 1.1631 3.4943 C 0 0 0 0 0 0 + -0.2665 0.2739 -1.2642 C 0 0 0 0 0 0 + 0.2828 -0.4834 -0.2178 C 0 0 0 0 0 0 + 1.6783 -0.5254 -0.0902 C 0 0 0 0 0 0 + 2.4961 0.2194 -0.9566 C 0 0 0 0 0 0 + 1.9388 0.9519 -2.0165 C 0 0 0 0 0 0 + 0.5504 0.9772 -2.1574 C 0 0 0 0 0 0 + -0.9276 1.8480 4.5468 N 0 0 0 0 0 0 + -4.7431 0.6724 2.2021 N 0 0 0 0 0 0 + 2.8258 1.6039 -2.8335 O 0 0 0 0 0 0 + 2.2831 2.2818 -3.9652 C 0 0 0 0 0 0 + 2.2308 -1.2525 0.9358 O 0 0 0 0 0 0 + 2.7540 -2.4925 0.4421 C 0 0 0 0 0 0 + -0.6386 -1.2208 0.7310 C 0 0 0 0 0 0 + 3.8646 0.1924 -0.8111 O 0 0 0 0 0 0 + 4.2687 1.1510 0.1733 C 0 0 0 0 0 0 + 0.3381 0.2663 2.8272 H 0 0 0 0 0 0 + -1.3481 0.3205 -1.3942 H 0 0 0 0 0 0 + 0.0624 1.5420 -2.9475 H 0 0 0 0 0 0 + 0.0083 2.2253 4.4316 H 0 0 0 0 0 0 + -1.5604 2.4228 5.0949 H 0 0 0 0 0 0 + -5.1972 0.1572 1.4626 H 0 0 0 0 0 0 + -5.2778 1.2590 2.8250 H 0 0 0 0 0 0 + 3.1194 2.6902 -4.5405 H 0 0 0 0 0 0 + 1.6515 3.1195 -3.6519 H 0 0 0 0 0 0 + 1.7367 1.5911 -4.6162 H 0 0 0 0 0 0 + 2.9877 -3.1204 1.3068 H 0 0 0 0 0 0 + 3.6786 -2.3337 -0.1215 H 0 0 0 0 0 0 + 2.0183 -3.0230 -0.1733 H 0 0 0 0 0 0 + -1.3546 -1.7999 0.1320 H 0 0 0 0 0 0 + -0.0955 -1.9685 1.3200 H 0 0 0 0 0 0 + 5.3622 1.1855 0.1766 H 0 0 0 0 0 0 + 3.9368 0.8516 1.1729 H 0 0 0 0 0 0 + 3.8982 2.1539 -0.0672 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 14 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 19 1 0 0 0 + 5 6 2 0 0 0 + 5 22 1 0 0 0 + 6 13 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 7 23 1 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 17 1 0 0 0 + 10 11 1 0 0 0 + 10 20 1 0 0 0 + 11 12 2 0 0 0 + 11 15 1 0 0 0 + 12 24 1 0 0 0 + 13 25 1 0 0 0 + 13 26 1 0 0 0 + 14 27 1 0 0 0 + 14 28 1 0 0 0 + 15 16 1 0 0 0 + 16 29 1 0 0 0 + 16 30 1 0 0 0 + 16 31 1 0 0 0 + 17 18 1 0 0 0 + 18 32 1 0 0 0 + 18 33 1 0 0 0 + 18 34 1 0 0 0 + 19 35 1 0 0 0 + 19 36 1 0 0 0 + 20 21 1 0 0 0 + 21 37 1 0 0 0 + 21 38 1 0 0 0 + 21 39 1 0 0 0 +M END +> <Name> +46-210057 + +> <Family> +misc + +> <PC_uM> +>30 + +> <TG_uM> +N/A + +> <RL_uM> +N/A + +> <set> +2 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/hits-17.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,602 @@ +Mpro-x0072_0 + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 -4.3410 26.0680 S 0 0 1 0 0 0 0 0 0 0 0 0 + 7.1910 -5.0190 26.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 -3.4430 27.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -3.4980 24.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7540 -3.0340 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8760 -1.0500 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1060 -0.7790 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 13 12 2 0 + 10 11 2 0 + 11 12 1 0 +M END +$$$$ +Mpro-x0104_0 + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6910 5.7360 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4660 6.3160 24.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0740 5.3880 23.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4920 4.6500 22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2100 2.3170 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5720 1.3010 24.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2360 0.3380 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0300 -1.0620 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8800 -1.8120 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9290 -1.1860 22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1280 0.1820 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2670 0.9460 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7690 -1.8980 21.4040 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 15 1 0 + 8 9 1 0 + 15 10 2 0 + 15 14 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 16 1 0 +M END +$$$$ +Mpro-x0107_0 + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 10.1640 -0.7840 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5870 0.8590 20.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0140 -0.7980 21.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5230 -0.2650 18.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7670 0.2590 17.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6370 0.8610 18.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9640 0.4250 20.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 10 9 2 0 + 10 11 1 0 + 7 8 2 0 + 8 9 1 0 +M END +$$$$ +Mpro-x0161_0 + RDKit 3D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 11.6590 -1.5020 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3210 -1.6370 23.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0730 -0.5250 23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2180 -0.6570 23.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4200 0.8490 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1700 0.9830 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5880 2.2400 24.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2700 3.3430 23.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5120 3.2070 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0850 1.9560 23.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5430 4.9880 23.8640 S 0 0 2 0 0 0 0 0 0 0 0 0 + 11.5270 6.0050 23.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2430 5.3260 25.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1560 5.0760 22.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 10 9 2 0 + 7 8 2 0 + 8 9 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 6 +M END +$$$$ +Mpro-x0195_0 + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 9.9350 -0.5190 25.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1510 -0.4990 24.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4740 -1.6890 23.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6970 -1.6430 22.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6710 -0.5150 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9220 0.8320 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4770 2.0460 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7890 3.2420 22.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5420 3.2030 23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9850 2.0060 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6830 0.7970 23.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6120 4.7160 23.9110 S 0 0 2 0 0 0 0 0 0 0 0 0 + 10.1620 4.6860 25.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3350 4.6900 23.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5660 6.0820 23.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 11 1 0 + 3 4 1 0 + 11 6 2 0 + 11 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 1 +M END +$$$$ +Mpro-x0305_0 + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0630 -0.5050 26.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1320 0.2510 25.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9300 -0.2520 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5710 -1.3900 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3650 -1.8190 22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5050 -1.0870 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4250 -1.5160 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1170 -1.8210 20.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7970 0.0400 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0140 0.4250 24.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 11 1 0 + 5 6 1 0 + 11 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 10 1 0 + 8 9 3 0 +M END +$$$$ +Mpro-x0354_0 + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0820 2.6750 29.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2750 -1.8280 28.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9910 0.4280 28.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8910 -1.7080 26.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6200 0.5000 28.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7460 1.6860 28.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5110 -0.6910 27.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3620 -0.4870 26.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0160 -1.6150 25.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7190 -2.6420 23.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3150 -1.4200 23.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5520 -1.3130 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7390 -0.2970 24.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6020 -0.3790 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 4 1 0 + 2 9 1 0 + 4 7 1 0 + 9 8 1 0 + 3 10 2 0 + 10 5 1 0 + 10 11 1 0 + 7 5 1 0 + 5 8 1 0 + 6 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 18 1 0 + 13 14 1 0 + 18 17 2 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 +M END +$$$$ +Mpro-x0387_0 + RDKit 3D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 9.0650 -4.7370 27.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2630 -5.0400 26.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.5520 -4.5380 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4810 -3.0380 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7300 -2.7840 24.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6860 -1.6170 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0770 -1.2320 23.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9690 -0.1320 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2030 -0.0890 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2070 -1.2250 22.2850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7550 -1.8900 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5600 -3.6210 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1750 -4.4830 25.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 13 1 0 + 3 4 1 0 + 13 12 1 0 + 4 5 1 0 + 5 6 1 0 + 5 12 1 0 + 6 7 1 0 + 7 8 1 0 + 7 11 2 0 + 8 9 2 0 + 11 10 1 0 + 9 10 1 0 +M END +$$$$ +Mpro-x0434_0 + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 9.3500 0.5820 20.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8190 -0.3940 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4750 -1.1740 22.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7480 -0.7020 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9040 -1.0710 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1270 -0.5950 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1750 0.2530 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0060 0.6220 24.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7860 0.1450 23.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5250 -0.8400 20.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7990 -0.1210 19.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5920 0.4820 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9180 1.1640 19.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 1.1840 17.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6140 0.5890 17.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2940 -0.0560 18.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 10 1 0 + 3 4 1 0 + 10 11 1 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 9 8 2 0 + 6 7 2 0 + 7 8 1 0 + 11 12 2 0 + 11 16 1 0 + 12 13 1 0 + 16 15 2 0 + 13 14 2 0 + 14 15 1 0 +M END +$$$$ +Mpro-x0540_0 + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 3.0170 1.3310 24.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0520 2.1780 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3250 1.4190 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9940 0.1890 21.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4150 0.3110 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4820 -0.4590 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8600 -0.3400 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2220 0.4740 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1900 1.2110 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7430 1.1700 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 3.1250 23.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7790 3.1640 24.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6740 4.6020 24.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8170 4.5440 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4170 2.7610 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 13 12 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 11 10 2 0 + 8 9 2 0 + 9 10 1 0 + 13 14 1 0 + 13 18 1 0 + 14 15 1 0 + 18 17 1 0 + 15 16 1 0 + 16 17 1 0 +M END +$$$$ +Mpro-x0678_0 + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 9.3830 0.8760 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8150 0.1360 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9190 -0.3100 23.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.4420 -1.3750 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9510 -1.5510 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9210 -0.5420 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4050 -0.5680 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5350 -0.3690 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9680 0.0670 20.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7290 0.6970 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1130 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9450 0.8930 17.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1270 0.2980 17.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6630 -0.1160 18.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 10 1 0 + 4 3 1 1 + 10 11 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 9 8 1 0 + 6 7 1 0 + 7 8 1 0 + 11 12 2 0 + 11 16 1 0 + 12 13 1 0 + 16 15 2 0 + 13 14 2 0 + 14 15 1 0 +M END +$$$$ +Mpro-x0874_0 + RDKit 3D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 10.3170 3.0110 22.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1480 1.1080 23.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8030 -1.1880 23.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7260 -0.4540 23.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1510 -0.5360 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1570 0.3870 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4110 0.1800 22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2160 -1.2120 21.7920 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5290 -1.5290 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 6 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 8 7 1 0 + 8 9 1 6 + 6 7 1 0 + 9 10 1 0 + 9 13 2 0 + 10 11 2 0 + 13 12 1 0 + 11 12 1 0 +M END +$$$$ +Mpro-x0946_0 + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 9.5010 5.0330 22.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5900 0.9820 23.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3470 5.0850 25.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3510 1.0470 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7070 6.0420 23.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8100 2.3190 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4810 3.5080 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7250 3.3780 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2860 2.1310 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3900 -0.7680 22.6610 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8200 5.0300 23.9710 S 0 0 2 0 0 0 0 0 0 0 0 0 + 11 1 1 6 + 11 3 2 0 + 11 5 2 0 + 11 7 1 0 + 2 4 2 0 + 2 9 1 0 + 2 10 1 0 + 4 6 1 0 + 9 8 2 0 + 6 7 2 0 + 7 8 1 0 +M END +$$$$ +Mpro-x0995_0 + RDKit 3D + + 7 7 0 0 0 0 0 0 0 0999 V2000 + 3.7850 2.0230 19.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7510 1.1870 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1180 -0.7710 19.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6310 -0.5440 18.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2960 0.4610 17.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3600 1.3160 17.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 7 1 0 + 3 4 1 0 + 7 6 2 0 + 4 5 2 0 + 5 6 1 0 +M END +$$$$ +Mpro-x1077_0 + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 9.9560 1.4220 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8170 0.4550 21.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3620 -5.9270 25.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6490 -0.6980 22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2640 -1.8400 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9450 -0.5990 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5930 -4.0990 25.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8740 -1.7100 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5130 -2.9150 24.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1850 -2.9020 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9660 -5.9220 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3510 -4.8000 26.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7670 -4.2080 26.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 13 1 0 + 3 14 1 0 + 13 12 1 0 + 14 15 1 0 + 5 10 1 0 + 6 8 2 0 + 10 9 2 0 + 8 9 1 0 + 7 9 1 0 + 7 11 1 0 + 7 15 1 0 + 11 12 1 0 +M END +$$$$ +Mpro-x1093_0 + RDKit 3D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 4 1 0 + 2 10 1 0 + 4 6 1 0 + 10 8 1 0 + 3 11 2 0 + 11 5 1 0 + 11 12 1 0 + 6 5 1 0 + 5 8 1 0 + 7 14 1 0 + 7 15 1 0 + 14 13 2 0 + 15 9 2 0 + 15 19 1 0 + 9 16 1 0 + 16 17 2 0 + 12 13 1 0 + 13 19 1 0 + 19 18 2 0 + 17 18 1 0 +M END +$$$$ +Mpro-x1249_0 + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 2 3 2 0 + 2 8 1 0 + 4 7 1 0 + 8 15 1 0 + 8 18 1 0 + 7 9 2 0 + 7 14 1 0 + 5 12 3 0 + 12 11 1 0 + 6 16 1 0 + 6 17 1 0 + 16 15 1 0 + 17 18 1 0 + 9 10 1 0 + 14 13 2 0 + 10 11 2 0 + 11 13 1 0 +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pbf_ev_output1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,3237 @@ + + RDKit 3D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + 5.7817 1.5920 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9278 0.4991 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4650 -0.7807 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6765 -1.9128 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3109 -1.7100 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7551 -0.4588 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5583 0.6333 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2948 -0.3479 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6925 0.8501 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 0.9861 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2747 2.2538 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0536 2.6449 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9622 4.1038 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8706 4.9014 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7722 4.5334 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1254 3.1921 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4436 -0.1323 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7386 -0.3125 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0401 -1.5886 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2003 -2.2657 0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2497 -3.6098 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0694 -4.3313 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8731 -3.6491 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8453 -2.2882 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8276 -1.3623 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5199 -1.4398 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 11 16 1 0 + 10 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 19 24 1 0 + 24 25 1 0 + 17 25 1 0 + 25 26 2 0 + 8 26 1 0 +M END +> <mr_id> (1) +4358263 + +> <SMI> (1) +Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 + +> <distance> (1) +0.18727589657179827 + +> <angle_0> (1) +0.3065745189323571 + +$$$$ + + RDKit 3D + + 43 51 0 0 1 0 0 0 0 0999 V2000 + 3.0698 -2.4381 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7802 -1.9263 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.5773 -1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3349 0.3742 -0.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9082 0.3792 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4679 1.8098 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1482 1.1942 -1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3346 -0.1141 -1.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1897 -0.2808 -3.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6902 -0.9567 -1.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0083 -2.2050 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3526 -3.1055 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9113 -4.3607 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1143 -4.7117 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7438 -3.7769 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2078 -2.5308 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6293 -1.4463 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7508 -1.1917 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9203 -2.0218 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7688 -1.2292 1.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1668 0.0234 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5841 1.0093 2.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9011 0.0471 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9392 1.0256 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7268 2.2936 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4895 3.0964 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0265 4.3517 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8073 4.8132 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0660 3.9917 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4862 2.7404 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0618 1.7337 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8385 0.7055 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6775 -0.4938 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0852 -0.6349 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3996 -1.5680 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4878 -0.5606 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1199 -1.4019 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2973 0.3878 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6696 0.4012 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4984 1.2792 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9257 2.2495 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5681 2.2548 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7572 1.3708 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 6 5 1 1 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 6 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 25 30 1 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 1 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 38 43 1 0 +M END +> <mr_id> (2) +8573 + +> <SMI> (2) +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +> <distance> (2) +0.76793205074712412 + +> <angle_0> (2) +43.461709967218574 + +> <angle_1> (2) +58.416832389485137 + +> <angle_2> (2) +45.192301906558903 + +$$$$ + + RDKit 3D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + -6.2521 3.5807 1.9138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1544 2.4348 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4987 1.6525 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6399 0.7513 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3751 0.6114 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4394 -0.3050 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1275 -0.4545 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7224 0.2416 1.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4871 0.0944 1.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3897 -0.7568 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7515 -0.9391 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7206 -0.2263 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0536 1.1038 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9513 1.7642 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5263 1.1406 -0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2135 -0.1474 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3215 -0.8363 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0185 -1.5005 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8995 -2.4024 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4598 -3.1057 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1976 -2.9460 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6671 -2.0593 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2543 -1.3445 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9931 1.3769 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8667 2.2716 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 10 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 7 23 1 0 + 18 23 1 0 + 5 24 1 0 + 24 25 2 0 + 2 25 1 0 +M END +> <mr_id> (3) +4027 + +> <SMI> (3) +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +> <distance> (3) +0.58370088842447876 + +> <angle_0> (3) +2.2531450545707035 + +$$$$ + + RDKit 3D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + -1.7300 -4.3360 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2218 -3.5931 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3027 -1.9935 1.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3777 -2.1424 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2029 -3.2241 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9810 -1.9657 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6948 -0.6849 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4146 -0.4808 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7110 0.7322 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8493 1.0018 -1.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7901 -0.0107 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4006 -0.5780 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5330 0.0615 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1524 -0.4030 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6807 -1.5140 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 -2.1515 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9322 -1.6786 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1274 1.7937 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0999 3.0960 -1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1762 3.6883 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8808 2.7777 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0946 3.0342 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2613 2.1193 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1323 4.4779 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2588 1.6121 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4825 0.3614 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 9 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 1 0 + 25 26 2 0 + 7 26 1 0 +M END +> <mr_id> (4) +600 + +> <SMI> (4) +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +> <distance> (4) +0.74759135324209658 + +> <angle_0> (4) +10.042888520378078 + +> <angle_1> (4) +19.023862927683933 + +$$$$ + + RDKit 3D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 7.2342 -1.0108 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8712 -0.8381 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1600 -1.6856 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8069 -1.5232 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1013 -0.5053 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7991 0.3494 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1596 0.1869 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6596 -0.3423 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8892 0.6177 -0.7253 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3965 0.4755 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4078 -0.6054 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8577 -1.0735 0.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5670 -1.1413 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2880 -0.4446 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3609 -1.0421 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7438 -2.2897 2.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0617 -2.9860 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9762 -2.4224 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5420 1.3055 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5839 2.6496 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6710 3.4466 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7490 2.8919 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8208 3.6652 -1.6262 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7298 1.5560 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6406 0.7662 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 10 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 19 25 1 0 +M END +> <mr_id> (5) +8393 + +> <SMI> (5) +Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +> <distance> (5) +0.36276949330950536 + +> <angle_0> (5) +0.26236198151468437 + +> <angle_1> (5) +1.9554578756462346 + +$$$$ + + RDKit 3D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 7.6214 -1.2480 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8649 -1.5320 0.5778 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4383 -0.5936 1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1358 -1.1825 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2088 -2.1441 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8769 -1.8331 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4450 -0.5451 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3653 0.4141 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7033 0.0866 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0379 -0.2251 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0379 -1.0544 -0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1276 -0.3577 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8338 0.9386 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4933 0.9772 0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7375 2.0639 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5993 3.1675 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4375 4.2707 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4203 4.2932 0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5933 3.2464 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7585 2.1264 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4547 -0.8561 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2545 -0.4159 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5297 -0.9594 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0187 -1.9479 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2609 -2.4556 -1.1294 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2244 -2.3911 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9780 -1.8429 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 24 26 1 0 + 26 27 2 0 + 21 27 1 0 +M END +> <mr_id> (6) +3250 + +> <SMI> (6) +CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +> <distance> (6) +0.44015387715844556 + +> <angle_0> (6) +0.51200428702747158 + +> <angle_1> (6) +0.2869075908823483 + +$$$$ + + RDKit 3D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + 7.2236 -3.0929 0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9275 -1.7559 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8591 -0.9471 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5502 -1.2766 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5039 -2.1554 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2055 -1.7130 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8911 -0.4032 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9663 0.4450 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2791 0.0447 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5068 0.0361 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4451 -0.7499 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6790 -0.0376 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2821 1.2536 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0630 1.2484 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1970 2.3497 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1150 2.8393 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9646 3.8721 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9213 4.4625 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0029 3.9639 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1837 2.9473 -1.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0754 -0.4712 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9340 -0.4173 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2442 -0.8217 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7511 -1.3058 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9848 -1.7834 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9046 -2.3050 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6393 -1.8923 2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -1.3738 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6081 -0.9604 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 1 0 + 28 29 2 0 + 21 29 1 0 +M END +> <mr_id> (7) +4347423 + +> <SMI> (7) +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +> <distance> (7) +0.44548408535115602 + +> <angle_0> (7) +0.59507861077382895 + +$$$$ + + RDKit 3D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + -10.5058 -1.1851 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1037 -0.7962 -0.2735 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5424 -0.1936 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3007 -0.0031 1.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1460 0.1950 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2799 -0.0029 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9532 0.3640 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1046 0.1604 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7634 0.5137 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3479 1.7633 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0207 2.1383 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0366 1.2687 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3273 1.5887 -1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2908 0.6483 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8628 -0.4770 -0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6762 0.8935 -0.5122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6069 -0.0956 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2144 -1.3467 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2014 -2.2085 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5335 -1.8824 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7742 -2.9804 1.3567 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9154 -0.6081 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9381 0.2641 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3430 -0.2016 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4483 1.0763 -0.0460 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7565 -0.2595 1.7360 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0304 -1.1121 -0.3689 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4438 0.0161 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7730 -0.3601 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5114 0.9387 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3973 1.1301 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6890 0.7537 2.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 17 23 1 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 1 0 + 28 29 2 0 + 9 29 1 0 + 7 30 2 0 + 30 31 1 0 + 31 32 2 0 + 5 32 1 0 +M END +> <mr_id> (8) +4255941 + +> <SMI> (8) +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 + +> <distance> (8) +0.64068220573524282 + +> <angle_0> (8) +19.860582309979854 + +> <angle_1> (8) +11.426028668471863 + +> <angle_2> (8) +18.424772272528678 + +$$$$ + + RDKit 3D + + 35 42 0 0 1 0 0 0 0 0999 V2000 + 4.4913 1.1417 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1118 -0.2187 2.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8349 -0.0299 0.7618 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6012 1.0179 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2533 1.4618 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3708 0.1393 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1109 -0.9625 -0.6475 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7939 -1.9535 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8958 -1.4584 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9022 -1.1030 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0114 -2.0342 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7555 -1.4476 -0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2513 -2.6701 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9257 -3.8554 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1489 -4.9973 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2260 -5.0124 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8833 -3.7826 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1198 -2.6620 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4347 -1.3274 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6234 -0.6357 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9881 -1.2011 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8035 -0.0252 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0129 1.1495 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4022 2.3279 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6360 0.7303 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4834 1.4827 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1388 2.8099 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8930 3.9510 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2269 5.1444 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1321 5.2490 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8616 4.0807 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2384 2.8667 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7326 1.6201 -0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2849 0.7872 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2669 -0.5834 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 6 + 7 9 1 0 + 3 9 1 0 + 9 10 1 1 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 27 32 1 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +M END +> <mr_id> (9) +66 + +> <SMI> (9) +CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 + +> <distance> (9) +0.62470616013291624 + +> <angle_0> (9) +78.987353930070725 + +> <angle_1> (9) +35.42044829275806 + +> <angle_2> (9) +43.116370193228995 + +$$$$ + + RDKit 3D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 0.0965 -3.4005 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3677 -2.1575 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5674 -1.5576 -1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6994 -0.4644 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7461 0.5083 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9922 0.1561 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5172 -1.1938 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9002 -2.2840 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9427 -1.0560 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3017 0.3006 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5463 0.8903 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5659 2.2657 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4283 3.0364 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 4.3896 0.4675 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2158 2.4045 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1683 1.0420 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4875 -0.3851 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1108 0.6623 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3123 -1.4234 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6479 -1.7211 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2546 -2.7427 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2844 -0.8378 1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5834 -1.1161 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6159 -1.1997 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8058 -1.4988 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9215 0.4049 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2169 0.4605 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3112 -0.0324 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6053 0.6976 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3185 2.0444 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5119 2.4107 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5175 1.3969 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 16 1 0 + 10 16 1 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 1 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> (10) +4362206 + +> <SMI> (10) +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +> <distance> (10) +0.49804240734904653 + +> <angle_0> (10) +25.91938884814833 + +> <angle_1> (10) +2.2290500570575404 + +> <angle_2> (10) +39.060711814106561 + +> <angle_3> (10) +35.611473305570861 + +$$$$ + + RDKit 3D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + -4.3520 -6.1191 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8275 -5.0979 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4171 -3.9764 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4119 -2.9708 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3406 -2.7405 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7808 -3.8624 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8910 -4.7187 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7868 -1.4444 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2646 -0.3114 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7327 0.9383 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2741 2.0421 -1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7866 3.3750 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7743 3.8183 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6820 5.1811 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7527 6.1568 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6021 5.5571 -1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2498 4.4681 -1.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7278 1.0202 0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2366 -0.0485 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1008 0.0645 2.3477 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6680 -0.1280 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3150 0.9712 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5141 0.8147 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0603 -0.4469 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2999 -0.6571 -0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0816 0.3786 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6519 1.5489 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3729 0.0509 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4619 -0.6108 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5268 0.9333 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4068 -1.5561 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2109 -1.3729 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7800 -1.2570 0.9149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 12 17 1 0 + 10 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 28 30 1 0 + 24 31 1 0 + 31 32 2 0 + 21 32 1 0 + 19 33 2 0 + 8 33 1 0 +M END +> <mr_id> (11) +4270681 + +> <SMI> (11) +CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 + +> <distance> (11) +0.80472147455427601 + +> <angle_0> (11) +44.27232290027743 + +> <angle_1> (11) +31.380692486203891 + +$$$$ + + RDKit 3D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 7.2745 1.2286 -0.8481 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1924 0.6554 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8981 0.9322 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8109 0.3362 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9777 -0.5696 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5832 -1.3491 1.7905 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0575 -0.7860 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1677 -1.2391 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3421 -0.7752 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1844 0.1419 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3574 0.6011 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6709 0.1491 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3823 0.7950 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6825 2.2113 1.4717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6280 0.3728 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1945 -0.7382 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4850 -1.3791 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2439 -0.9655 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3576 -1.7886 -2.1260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2044 1.5153 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2284 1.9469 -2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9896 1.9333 -2.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1127 1.4534 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0155 0.5669 -0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1270 0.1032 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2739 -0.8392 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4354 -1.7338 2.3993 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3600 -0.2451 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 18 1 0 + 18 19 1 0 + 11 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 10 24 1 0 + 24 25 1 0 + 7 25 2 0 + 5 26 1 0 + 26 27 1 0 + 26 28 2 0 + 2 28 1 0 +M END +> <mr_id> (12) +13932 + +> <SMI> (12) +Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 + +> <distance> (12) +0.36709051662498132 + +> <angle_0> (12) +0.026293595667783838 + +> <angle_1> (12) +61.267179410586607 + +> <angle_2> (12) +58.240443968469599 + +> <angle_3> (12) +0.0096288941123059621 + +$$$$ + + RDKit 3D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + -0.4703 3.2323 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4005 2.2730 -1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8898 1.1139 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4684 0.8735 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9294 -0.3028 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2914 -0.5036 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1609 0.4995 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5627 0.2659 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0870 -0.8911 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4492 -1.0955 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3405 -0.1612 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2354 -0.4270 0.1529 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8201 0.9885 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4597 1.2027 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9334 2.3308 -1.1538 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7548 -1.6487 0.8557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9060 -2.5781 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5809 -2.3576 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0431 -1.2573 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2942 -1.0158 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7719 0.1495 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1280 0.4166 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0376 -0.5427 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4635 -0.1361 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8294 0.0799 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1959 0.6832 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0860 0.3228 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2534 1.3869 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7704 -0.9388 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4318 -1.0168 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 8 14 1 0 + 14 15 1 0 + 6 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 29 30 1 0 + 24 30 1 0 +M END +> <mr_id> (13) +13669 + +> <SMI> (13) +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 + +> <distance> (13) +0.17066276246947323 + +> <angle_0> (13) +5.4170053269775131 + +> <angle_1> (13) +2.4967090719408764 + +> <angle_2> (13) +5.4093642609558881 + +> <angle_3> (13) +72.826054751973302 + +$$$$ + + RDKit 3D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 4.7682 3.4427 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2464 2.1706 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5941 1.9722 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 0.7883 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1990 -0.2155 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7362 -1.3358 -0.7733 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8498 -0.0229 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9646 -1.0581 -0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5642 -0.9122 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1479 0.1583 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6102 -1.8866 -0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2213 -1.6367 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7446 -2.5485 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0795 -2.2638 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4979 -1.0651 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5209 -0.1567 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1905 -0.4416 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9320 -0.8094 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7094 -1.7373 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0182 -1.5042 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6250 -0.3391 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8349 0.6025 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0910 1.8077 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0042 2.3224 -0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9760 1.4513 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6582 1.7048 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4856 0.3636 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3872 1.1492 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 18 27 1 0 + 22 27 2 0 + 7 28 2 0 + 2 28 1 0 +M END +> <mr_id> (14) +4343227 + +> <SMI> (14) +Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 + +> <distance> (14) +0.51920716265309841 + +> <angle_0> (14) +21.545141533927886 + +> <angle_1> (14) +21.192440058012373 + +> <angle_2> (14) +20.336466210973715 + +$$$$ + + RDKit 3D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 6.4585 -0.0450 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2419 -0.6842 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4559 -0.5855 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8245 -2.1262 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3897 -1.9503 1.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9149 -0.8693 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6610 -0.5249 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4946 0.5832 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2498 1.0136 -0.9367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0280 0.3595 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0154 -0.6830 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2406 0.8128 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3417 1.9431 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5388 2.3773 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6644 1.6512 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5792 0.5594 -1.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4277 0.1128 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3822 -1.0461 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5913 -1.7893 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6176 -0.9823 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6323 -0.3166 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5720 0.4230 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5287 0.5208 2.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5394 -0.1298 2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5812 -0.8763 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6063 1.3443 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8698 1.0161 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0269 -0.1084 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +> <distance> (15) +0.58218233257564955 + +> <angle_0> (15) +61.899512816329789 + +> <angle_1> (15) +15.760274654858145 + +$$$$ + + RDKit 3D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + -10.6197 0.2768 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5902 0.4974 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3449 -0.0735 -2.0621 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2794 0.0803 -3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1080 -0.7662 -2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3599 -1.3297 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1510 -1.9324 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0594 -0.9354 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2676 0.3776 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2165 1.2679 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9956 0.8706 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9817 1.8611 -0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3261 1.5443 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5261 0.3552 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3497 2.5256 0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6482 2.1604 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6632 3.0463 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9056 2.6945 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1444 1.3835 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4002 1.0627 2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3845 0.6517 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4083 -0.6785 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3597 -1.1487 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3733 -2.5206 -0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3945 -3.4273 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2621 -0.2743 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2052 1.0058 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2948 1.4909 0.9782 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1177 0.4738 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8688 0.8496 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8415 -0.4496 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8552 -1.3854 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6683 -2.8102 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5521 -3.1881 1.2815 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3917 -2.9317 0.8366 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7423 -3.6069 -0.8173 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7204 -0.2626 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8867 0.5545 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 21 28 1 0 + 19 29 1 0 + 29 30 2 0 + 16 30 1 0 + 11 31 1 0 + 31 32 2 0 + 8 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 6 37 1 0 + 37 38 1 0 + 3 38 1 0 +M END +> <mr_id> (16) +4210240 + +> <SMI> (16) +CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 + +> <distance> (16) +0.66650507379576762 + +> <angle_0> (16) +18.072995399199147 + +> <angle_1> (16) +4.3817073928959456 + +> <angle_2> (16) +32.3858051930263 + +$$$$ + + RDKit 3D + + 37 40 0 0 0 0 0 0 0 0999 V2000 + -7.6084 0.3077 4.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8503 0.9312 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6412 -0.0352 2.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5572 -1.0395 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5270 -2.2035 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5069 -3.1052 1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2948 -0.2679 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1029 -1.0901 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7286 -0.3771 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1105 0.8733 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7525 0.9713 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9213 -0.1233 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5696 -0.0189 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0065 1.2442 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6710 1.4125 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1619 0.2770 -1.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5618 0.3947 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4721 -0.6082 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7048 -0.0180 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0016 -0.6611 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7923 -0.8551 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3649 -0.4882 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0661 -1.4732 -1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9080 -1.7079 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1404 -2.3142 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9680 -2.5484 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5183 -2.1503 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3008 -1.5428 2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9588 -1.1916 3.4678 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5041 -1.3278 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5010 1.3189 -2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2246 1.5422 -1.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1385 2.6335 -1.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9477 3.7028 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2588 3.6017 -1.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8069 2.3769 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1488 2.2042 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 24 30 1 0 + 19 31 1 0 + 31 32 1 0 + 17 32 2 0 + 15 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 14 36 1 0 + 36 37 2 0 + 11 37 1 0 +M END +> <mr_id> (17) +4345887 + +> <SMI> (17) +CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 + +> <distance> (17) +0.93253810615431909 + +> <angle_0> (17) +3.8223282038632682 + +> <angle_1> (17) +51.323343558914836 + +$$$$ + + RDKit 3D + + 39 43 0 0 0 0 0 0 0 0999 V2000 + -2.2218 5.2428 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8427 3.9077 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1093 3.1890 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6901 1.9465 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0155 1.3795 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7563 2.0771 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1778 3.3174 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 0.1074 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9984 0.0027 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3717 -1.2745 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2258 -2.0087 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1201 -1.1127 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8268 -1.6393 -0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5844 -1.0555 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5001 0.1789 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3703 -1.8445 -0.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8507 -1.1707 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8950 0.1761 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0966 0.8625 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2591 0.1367 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4612 0.8044 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5208 2.1895 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0025 2.5427 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7164 1.7883 1.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7594 0.3777 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4517 -0.3375 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7854 0.1172 2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0278 1.1463 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0465 2.2775 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2198 -1.2352 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3643 -1.9527 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3302 -3.3087 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1182 -3.9621 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9664 -3.2433 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0084 -1.8763 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7841 -1.8131 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7608 -2.7923 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2073 -2.4951 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6729 -0.6457 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 8 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 29 1 0 + 20 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 17 35 1 0 + 30 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 +M END +> <mr_id> (18) +7815 + +> <SMI> (18) +Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C + +> <distance> (18) +0.60355986203865297 + +> <angle_0> (18) +16.117188879990671 + +> <angle_1> (18) +11.703219493945408 + +$$$$ + + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 5.0668 1.8512 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5659 1.7499 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6616 3.1008 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9140 1.0322 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6033 0.9009 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6964 1.2133 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0570 0.0479 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5687 -0.9277 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2989 -2.3830 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0165 -2.8315 0.6705 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3620 -2.3831 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5103 -3.2089 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6585 -2.7355 -0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0057 -1.5125 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2696 -0.9590 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6687 0.3374 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8445 1.0588 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0259 0.8478 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1821 2.2456 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3499 2.3914 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2948 1.4560 1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8338 0.1061 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0585 -0.0254 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 -0.9933 0.3278 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4913 -0.3793 0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 14 24 1 0 + 11 24 1 0 + 8 25 1 0 + 5 25 1 0 +M END +> <mr_id> (19) +4209966 + +> <SMI> (19) +CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 + +> <distance> (19) +0.64301296523438589 + +> <angle_0> (19) +29.931911357367035 + +$$$$ + + RDKit 3D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + 8.3136 0.3653 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6888 -0.6370 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6743 -1.3054 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3720 -0.5089 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9106 -0.4118 -0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8621 -0.4114 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2432 -0.0105 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5346 -0.3185 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1222 -0.2278 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8086 -0.1345 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8790 -0.1325 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4600 -0.0543 -1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9238 -0.0908 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1429 -0.1941 0.8794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2584 -0.2212 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5775 -0.3139 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3216 -0.0300 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3194 0.0738 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0381 0.1270 -1.8525 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6447 0.1302 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6216 0.2346 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 0.2807 -2.2912 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9318 0.2920 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2551 0.2450 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2557 0.1402 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9416 0.0807 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9348 -0.0206 2.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6516 -0.0768 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7876 -0.1722 2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +> <distance> (20) +0.11152559517420758 + +> <angle_0> (20) +49.911296910921052 + +> <angle_1> (20) +2.0973740465872597 + +> <angle_2> (20) +2.0587079370794452 + +$$$$ + + RDKit 3D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + -2.0659 -3.0894 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2508 -1.9509 1.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4261 -1.4886 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7212 -2.0245 1.8412 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8372 -1.3256 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3586 -0.2400 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3780 0.4521 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9086 0.1109 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3980 -0.9713 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3658 -1.6735 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0199 0.9512 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1158 0.7155 0.4570 F 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6442 2.2825 -0.1521 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2622 0.6752 -1.6674 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1737 -0.4141 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8600 -0.1856 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0561 0.7652 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2804 0.6961 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1881 1.6108 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5338 1.3584 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8030 1.4513 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0923 1.2106 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0486 0.8993 0.8075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 0.8018 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5357 1.0383 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9111 0.3902 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9580 0.2506 -2.7414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1710 -0.1372 -3.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9556 -0.2564 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1465 0.0770 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3764 -0.6808 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1342 0.3373 -1.2847 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8604 -0.9869 -3.1488 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4007 -1.7701 -1.0531 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8186 -0.3050 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0776 -1.2587 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 -1.1633 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 8 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 3 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 26 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 18 35 2 0 + 35 36 1 0 + 36 37 2 0 + 2 37 1 0 + 16 37 1 0 +M END +> <mr_id> (21) +4349584 + +> <SMI> (21) +Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 + +> <distance> (21) +0.80545390169099951 + +> <angle_0> (21) +49.637286679624957 + +> <angle_1> (21) +37.995659983157189 + +> <angle_2> (21) +22.217799231570989 + +$$$$ + + RDKit 3D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + -8.6376 -0.1674 1.5813 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3743 -0.0263 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0214 1.0614 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7025 1.1963 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.2617 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3933 0.4338 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4041 -0.4674 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7364 -1.4544 1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8156 -2.3090 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5480 -2.1614 1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1576 -1.1927 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1401 -1.0232 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4759 -0.0077 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7763 0.1355 -1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7662 -0.7590 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1178 -0.3938 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1311 -1.3786 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2058 -1.2901 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7914 -0.0106 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8985 0.0348 2.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7668 -0.9782 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1889 -2.2008 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0832 -2.3359 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5114 0.8949 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9378 1.9134 -2.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0305 2.8665 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1679 2.7750 -2.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4750 3.9223 -3.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7589 3.9894 -4.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7608 0.7195 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0910 -0.2950 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1448 -0.7902 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4387 -0.9626 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9328 -2.3136 2.5299 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 13 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 24 30 1 0 + 30 31 2 0 + 7 31 1 0 + 11 31 1 0 + 5 32 1 0 + 32 33 2 0 + 2 33 1 0 + 33 34 1 0 +M END +> <mr_id> (22) +902 + +> <SMI> (22) +Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl + +> <distance> (22) +0.53621735775930746 + +> <angle_0> (22) +0.42679971891731716 + +> <angle_1> (22) +17.062094800982475 + +> <angle_2> (22) +22.389206561666931 + +$$$$ + + RDKit 3D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + -0.2722 -2.6916 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3704 -2.9511 -0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9250 -2.8569 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1446 -1.9669 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8976 -0.6563 0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5287 -0.4938 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1942 -1.3857 -1.1471 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3406 -1.4209 -0.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9647 -2.5209 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0474 -0.5199 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7848 -0.9377 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4914 -0.0767 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4881 1.2392 1.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7685 1.7185 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5709 2.9570 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7620 2.9009 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4200 1.5709 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0408 0.8253 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9558 0.2550 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1475 -0.0152 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7663 1.6397 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0133 2.3985 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 2.9888 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 7 8 1 1 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 18 1 0 + 14 18 2 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 3 0 +M END +> <mr_id> (23) +4362208 + +> <SMI> (23) +C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N + +> <distance> (23) +0.69849332978647571 + +> <angle_0> (23) +45.457890069710075 + +> <angle_1> (23) +57.659773646085853 + +> <angle_2> (23) +23.55627977377614 + +$$$$ + + RDKit 3D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 5.6542 1.7242 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8316 2.5489 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5098 3.7510 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6909 4.5461 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1846 4.1196 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5074 2.9112 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8798 2.4004 2.7284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3168 2.1026 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6243 0.8963 0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2425 0.7173 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5400 1.7267 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5846 -0.5874 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1213 -1.8016 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3449 -2.8194 0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0389 -2.6651 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0533 -3.6884 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3211 -3.4589 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9026 -2.2713 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2584 -2.1842 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9840 -3.2963 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4380 -4.4959 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3155 -5.7086 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1238 -4.5444 0.5534 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9172 -0.9630 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3376 -0.9093 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6244 0.1255 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2484 1.4270 -1.1561 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3616 2.1214 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8907 3.4692 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9768 4.1230 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1750 1.3922 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1804 0.2839 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9305 -0.9930 0.1908 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 17 23 1 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 27 31 1 0 + 31 32 1 0 + 24 32 1 0 + 15 33 1 0 + 12 33 1 0 +M END +> <mr_id> (24) +4272835 + +> <SMI> (24) +Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 + +> <distance> (24) +0.52416629553445804 + +> <angle_0> (24) +63.059131434148583 + +> <angle_1> (24) +58.126723737161853 + +> <angle_2> (24) +0.33798212657667454 + +> <angle_3> (24) +37.756017475760018 + +$$$$ + + RDKit 3D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + 1.7323 -5.6643 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8651 -4.8177 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8233 -3.5076 1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6707 -2.7565 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5868 -3.2336 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5362 -2.4483 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5965 -2.9079 3.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7201 -2.1836 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8616 -0.9073 2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0523 -0.1300 3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0102 0.5092 3.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7805 -0.4121 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8630 0.9005 1.6243 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3711 1.1298 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8218 0.1437 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3030 0.4490 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3530 1.7496 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8268 2.0477 -3.4791 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8981 2.7370 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9160 4.4083 -1.8801 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4145 2.4336 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6345 -1.1751 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4490 -0.6989 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5910 -1.4858 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7154 -1.0049 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7469 0.2859 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7201 0.9971 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8632 0.8045 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8357 2.0081 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.5885 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4928 2.8965 -3.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5552 3.4698 -4.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3515 3.7746 -3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 3 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 14 21 1 0 + 12 22 2 0 + 6 22 1 0 + 22 23 1 0 + 23 24 2 0 + 4 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <mr_id> (25) +2423880 + +> <SMI> (25) +CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C + +> <distance> (25) +0.71566595552468648 + +> <angle_0> (25) +11.967769950569254 + +> <angle_1> (25) +11.987933510449023 + +> <angle_2> (25) +29.561378517716129 + +> <angle_3> (25) +32.440726143640362 + +> <angle_4> (25) +11.708606421711739 + +$$$$ + + RDKit 3D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 6.8436 -3.5287 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4839 -3.7852 1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7225 -2.6460 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0171 -1.9690 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1901 -0.8358 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8003 -0.8857 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1157 -2.0775 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7323 -2.0994 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0301 -3.2410 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3130 -3.2835 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9698 -2.1157 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3160 -0.9440 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0075 0.2915 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4148 0.2996 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0967 -0.8779 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4731 -0.9114 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2171 0.2530 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5216 1.4369 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2572 2.6717 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8786 3.7094 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1501 1.4829 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0742 -0.8914 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7636 0.2980 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1428 0.3298 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8535 1.5274 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1074 2.7255 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0842 3.8605 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3991 5.0638 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2550 6.1425 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 3 0 + 18 21 2 0 + 14 21 1 0 + 12 22 2 0 + 8 22 1 0 + 22 23 1 0 + 23 24 2 0 + 6 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 +M END +> <mr_id> (26) +2050 + +> <SMI> (26) +COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC + +> <distance> (26) +0.24784248491067765 + +> <angle_0> (26) +0.00042830634382147676 + +> <angle_1> (26) +2.0859167116595405e-05 + +> <angle_2> (26) +0.00034920323094084514 + +$$$$ + + RDKit 3D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 4.0669 3.5296 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2571 2.7749 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0337 2.4514 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2777 1.2838 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1937 0.3182 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6619 0.3181 0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3259 0.8657 1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0910 1.7473 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5749 -1.0453 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3182 -2.1698 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6635 -2.1591 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7169 -3.3715 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3760 -3.4620 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2306 -4.6821 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3804 -2.3051 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7112 -2.4251 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2396 -3.5426 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4791 -1.3332 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8744 -0.0986 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6011 -0.0593 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2365 -1.0785 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8353 0.9802 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1005 0.8368 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0806 1.8023 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8433 2.9736 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6182 3.1633 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6343 2.1557 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1652 2.5314 -1.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 2 8 1 0 + 5 9 1 1 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 9 21 1 0 + 15 21 2 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 22 27 1 0 + 27 28 1 0 +M END +> <mr_id> (27) +3645 + +> <SMI> (27) +CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl + +> <distance> (27) +0.42943765277401802 + +> <angle_0> (27) +47.822272834495841 + +> <angle_1> (27) +66.435193193214261 + +> <angle_2> (27) +7.3105073514314691 + +> <angle_3> (27) +7.8159792190986694 + +> <angle_4> (27) +25.27220321646508 + +$$$$ + + RDKit 3D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 2.1894 -4.8783 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2884 -3.5243 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1097 -2.8500 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1253 -3.4447 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2918 -2.7650 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5017 -3.3257 1.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6552 -2.6823 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5986 -1.3900 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4289 -0.7602 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3095 0.5737 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4263 1.3645 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2730 2.6553 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3765 3.4494 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6291 2.9018 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7470 3.6223 -1.4957 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8236 1.6160 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3894 0.8807 -0.5877 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6897 0.8536 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2706 -1.4457 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0258 -0.8707 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1562 -1.5420 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3857 -0.9484 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4883 0.3900 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9182 0.8342 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6379 0.7740 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9953 1.2135 1.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0080 2.6247 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7763 2.9150 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4572 2.0399 -1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4161 1.3001 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7353 0.4186 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 11 18 1 0 + 9 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 26 31 1 0 +M END +> <mr_id> (28) +7006 + +> <SMI> (28) +COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 + +> <distance> (28) +0.21113086454689611 + +> <angle_0> (28) +0.76632377480989311 + +> <angle_1> (28) +0.78248475376932436 + +> <angle_2> (28) +0.63521220464185935 + +$$$$ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 8.3665 -0.0160 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9205 0.0841 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5925 0.3965 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1790 0.4887 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8601 0.7989 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9170 1.0257 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5139 1.3552 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7448 0.1791 -0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4197 0.2213 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2739 1.3950 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6062 1.3986 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2997 0.2178 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7497 0.1548 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5859 0.1605 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2638 1.2779 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9887 1.1923 0.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0615 0.0470 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8448 -0.0075 2.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3924 -1.0395 1.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6497 -1.0101 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9399 -2.1833 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6016 -0.9632 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2642 -0.9687 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3598 -2.1766 -0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3323 -3.3966 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3296 0.9336 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6508 0.6229 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 14 20 1 0 + 20 21 1 0 + 12 22 1 0 + 22 23 2 0 + 9 23 1 0 + 23 24 1 0 + 24 25 1 0 + 6 26 1 0 + 26 27 2 0 + 3 27 1 0 +M END +> <mr_id> (29) +4362210 + +> <SMI> (29) +COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 + +> <distance> (29) +0.95827195516122132 + +> <angle_0> (29) +15.984347020914146 + +> <angle_1> (29) +0.23614728961269682 + +> <angle_2> (29) +57.712647220814709 + +> <angle_3> (29) +64.344295273348635 + +$$$$ + + RDKit 3D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 2.3286 -2.6267 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1473 -1.5946 1.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2844 -0.8275 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5602 0.3709 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6638 1.1292 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5324 0.7076 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6821 1.2124 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3614 2.4686 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1024 0.3563 -1.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2806 0.5114 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2524 -0.6469 -1.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2803 -0.4836 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1567 -1.2321 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8555 -1.4584 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3903 -2.1124 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9150 -1.8754 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6883 -1.0372 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2546 -0.3986 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0941 0.4734 1.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4328 0.7756 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1537 1.6494 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4671 1.9810 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1259 1.4586 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5361 1.7733 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4280 0.5881 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1133 0.2571 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2621 -0.0966 -1.5084 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3848 -0.9868 -1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2764 -0.9323 -2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7583 1.2154 -2.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0118 -0.6193 1.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 6 12 1 0 + 12 13 1 0 + 3 13 2 0 + 2 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 20 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 18 31 2 0 + 14 31 1 0 +M END +> <mr_id> (30) +4303161 + +> <SMI> (30) +CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 + +> <distance> (30) +0.95899927933416274 + +> <angle_0> (30) +70.776430781704221 + +> <angle_1> (30) +6.9494762955453151 + +> <angle_2> (30) +29.699134991641017 + +> <angle_3> (30) +21.764596788996979 + +> <angle_4> (30) +35.417730953135283 + +$$$$ + + RDKit 3D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + -8.4814 0.6318 3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0133 0.5596 2.9559 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5081 1.9186 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1363 2.4791 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1868 2.2895 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6437 2.5627 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5158 1.5916 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2263 1.9084 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2342 1.0092 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4801 -0.2149 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7670 -0.5344 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8035 0.3709 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3703 -1.1669 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5666 -2.2840 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0494 -0.8271 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0324 -1.7135 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2097 -2.9393 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8211 -3.8139 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1016 -3.4830 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2370 -4.4619 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3403 -2.2622 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6513 -1.9395 -0.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9988 -0.6836 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0569 0.2423 0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3587 1.4230 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6837 1.6888 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6481 0.7351 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2672 -0.4138 0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0157 1.0351 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3839 2.2246 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7154 2.4754 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6677 1.5117 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2827 0.3604 1.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9915 0.0943 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3077 -1.3836 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6579 0.9014 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7116 0.1084 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 7 12 1 0 + 10 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 23 28 1 0 + 27 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 29 34 1 0 + 21 35 2 0 + 16 35 1 0 + 5 36 1 0 + 36 37 1 0 + 2 37 1 0 +M END +> <mr_id> (31) +2087 + +> <SMI> (31) +CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 + +> <distance> (31) +0.64258755577353022 + +> <angle_0> (31) +3.3210457878649953 + +> <angle_1> (31) +12.931972470655383 + +$$$$ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + -2.2024 1.1996 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3292 0.0812 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0301 0.1638 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5087 -1.0874 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8370 -1.5579 -0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8979 -0.6001 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2222 -0.9876 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2334 -0.0527 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9824 1.3006 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6573 1.6824 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6409 0.7523 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2902 2.4650 0.1614 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5188 1.8389 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8548 3.6901 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7623 2.9738 -1.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5625 -1.8838 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7017 -1.1943 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9579 -1.8122 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0915 -3.0479 -0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1709 -1.0276 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0607 -1.0131 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7180 -1.7235 -2.3554 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2401 -0.3122 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5305 0.3844 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6817 0.4003 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5086 -0.3109 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6804 -0.3211 2.0468 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 6 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 4 16 2 0 + 16 17 1 0 + 2 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 +M END +> <mr_id> (32) +4197090 + +> <SMI> (32) +Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F + +> <distance> (32) +0.5164946591701286 + +> <angle_0> (32) +6.9516061053995495 + +> <angle_1> (32) +4.1855429533964541 + +> <angle_2> (32) +44.538631898634556 + +> <angle_3> (32) +51.461253956856879 + +$$$$ + + RDKit 3D + + 40 44 0 0 0 0 0 0 0 0999 V2000 + 10.0775 -4.0110 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4072 -2.3808 -0.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5121 -2.1439 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1591 -1.2934 -0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7051 -2.3010 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1019 -1.0365 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3966 0.2049 -0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9190 0.2255 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5150 0.8112 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7996 1.6422 -2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5585 1.8063 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5984 1.0634 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7834 0.4936 -0.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6144 0.8465 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0555 0.1619 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2139 -0.1942 2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8630 0.1149 2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0107 -0.2803 3.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3083 -0.0469 3.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7644 0.6007 2.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9240 1.0211 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4532 1.7699 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8929 1.8395 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5481 0.8673 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9099 0.8199 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6497 1.7024 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0108 1.5649 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7968 0.6643 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5850 -0.7658 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5902 -1.6800 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3669 -3.0347 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1662 -3.4853 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1661 -2.5498 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9108 -2.8962 -0.9457 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3905 -1.2444 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0108 2.6548 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9350 3.8010 -1.9066 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6124 2.7137 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4162 0.7970 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2849 1.1571 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 9 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 29 35 1 0 + 26 36 1 0 + 36 37 1 0 + 36 38 2 0 + 23 38 1 0 + 21 39 1 0 + 17 39 1 0 + 39 40 2 0 + 14 40 1 0 +M END +> <mr_id> (33) +2424686 + +> <SMI> (33) +CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 + +> <distance> (33) +1.0134371241903675 + +> <angle_0> (33) +24.147545727793705 + +> <angle_1> (33) +28.028352372577782 + +> <angle_2> (33) +5.7710971238846867 + +$$$$ + + RDKit 3D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + 4.6561 3.9065 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9485 2.6025 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4187 1.7988 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0420 2.0666 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1551 0.7211 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3978 0.1262 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 -1.3310 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9060 -1.7864 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8183 -1.2839 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2935 -1.9874 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6659 -1.7064 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2791 -0.5563 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6751 -0.7743 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5862 0.0917 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8768 -2.1649 -1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6290 -2.7568 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4886 -4.0032 -1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7304 0.7676 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4778 1.2117 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3183 2.4370 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9232 3.2127 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8798 2.6736 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7950 1.3072 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4224 2.8797 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7571 4.0808 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0095 4.2252 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9296 3.2000 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5653 2.0385 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3258 1.8432 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2493 -2.9506 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3548 -3.9349 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3344 -4.7992 2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7090 -4.6599 2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3045 -3.6796 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5886 -2.8160 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 11 16 1 0 + 16 17 2 0 + 12 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 5 23 1 0 + 20 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 18 29 1 0 + 24 29 1 0 + 10 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 8 35 1 0 + 30 35 1 0 +M END +> <mr_id> (34) +67 + +> <SMI> (34) +CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 + +> <distance> (34) +0.9067968957539202 + +> <angle_0> (34) +12.919661613527804 + +$$$$ + + RDKit 3D + + 41 45 0 0 0 0 0 0 0 0999 V2000 + -3.8837 -3.7454 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -2.4434 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6434 -1.3370 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3104 -1.5128 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5630 -0.4023 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2297 -0.5739 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4876 0.5210 -0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0247 1.7617 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3199 1.8917 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1065 0.8723 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4227 0.9945 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2086 -0.0808 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5590 0.0896 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1019 1.4075 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9712 1.9643 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7008 1.1296 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1037 1.0992 -1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6286 2.4548 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3885 3.2381 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4282 2.7498 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4874 1.2483 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2529 0.6839 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3718 -1.8699 -0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -2.6568 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7887 -3.2522 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6561 -2.6791 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3241 -2.9003 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9492 -2.3519 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7887 -1.9271 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0483 -1.7517 1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 -1.3284 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8221 -0.5791 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0565 -0.4184 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1200 0.2906 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9996 0.8725 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0626 1.5815 1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9896 2.1949 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0202 2.8844 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6404 1.1367 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7923 0.7298 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7183 0.0138 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +> <distance> (35) +0.77266088281599687 + +> <angle_0> (35) +14.150100561002294 + +> <angle_1> (35) +21.93457092002464 + +$$$$ + + RDKit 3D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + 9.3174 0.9176 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2908 0.0883 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5738 -0.8433 1.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9440 0.3428 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6626 1.3776 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3851 1.6113 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3233 0.8193 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0030 1.0718 -1.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9554 0.2063 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1670 -0.8075 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2102 -1.6548 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0790 -1.4067 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0958 -2.3698 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3017 -1.7656 1.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0542 -0.8083 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2149 -0.4492 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0625 0.5652 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7731 1.5182 0.1721 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2421 0.7671 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5408 -0.1056 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6782 -1.1445 3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5380 -1.3384 2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6994 -2.3809 2.6529 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8154 -0.2252 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9573 0.0968 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8266 0.6502 -2.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2457 1.0998 -3.6617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5957 0.8950 -3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4373 0.5654 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5831 0.0137 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2702 -0.3359 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7122 0.4729 -1.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5935 -0.2185 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8728 -0.4491 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> <mr_id> (36) +4297285 + +> <SMI> (36) +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +> <distance> (36) +0.64716140861609839 + +> <angle_0> (36) +2.6924651290610671 + +> <angle_1> (36) +22.520493131956616 + +> <angle_2> (36) +39.845642308232193 + +> <angle_3> (36) +2.3384482013466448 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,964 @@ +CCOC(=O)c1ccccc1 + RDKit 3D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 6.3781 -1.3795 25.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2779 -2.0723 24.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5337 -1.4039 23.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5716 -1.8142 23.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4148 -2.8154 22.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8522 -1.0709 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9075 -1.4723 22.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1179 -0.7755 22.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2869 0.3279 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2452 0.7375 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0327 0.0425 23.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2136 -0.3230 24.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3975 -1.8984 25.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8482 -1.4040 26.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4291 -3.1299 24.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7938 -2.0478 23.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7998 -2.3259 21.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9263 -1.0913 21.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2257 0.8667 23.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3778 1.5937 24.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2396 0.3761 24.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 6 1 0 + 1 12 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 7 17 1 0 + 8 18 1 0 + 9 19 1 0 + 10 20 1 0 + 11 21 1 0 +M END +> <EmbedRMS> (1) +0.016243762993699434 + +> <Hit> (1) +1 + +> <TETHERED ATOMS> (1) +4,6,7,8,9,10,11 + +$$$$ +COc1ccc(CCNS(C)(=O)=O)cc1 + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + 15.6468 0.7693 22.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4981 1.0647 23.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2995 0.3369 23.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1226 -0.7755 22.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9106 -1.4669 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8580 -1.0534 23.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5855 -1.8494 23.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0 + 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0382 0.0458 23.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2493 0.7390 23.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0196 -0.2499 22.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4454 1.5026 22.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3991 0.8459 21.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9170 -1.1160 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7953 -2.3308 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3289 -2.2403 22.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7483 -1.1923 23.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2948 -2.6558 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3297 -3.8334 23.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2444 0.3611 24.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3766 1.5888 24.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 6 14 1 0 + 14 15 2 0 + 15 3 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 4 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 11 25 1 0 + 11 26 1 0 + 11 27 1 0 + 14 28 1 0 + 15 29 1 0 +M CHG 1 9 -1 +M END +> <EmbedRMS> (2) +0.05848793056987064 + +> <Hit> (2) +1 + +> <TETHERED ATOMS> (2) +11,10,12,13,9,8,7,6,5,4,3,15,14 + +$$$$ +COc1ccc(CCNS(C)(=O)=O)cc1 + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 15.6500 0.7745 22.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4994 1.0676 23.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3018 0.3384 23.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1283 -0.7736 22.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9177 -1.4662 22.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8631 -1.0535 23.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5910 -1.8464 23.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7319 -2.9878 24.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4172 -3.5151 24.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4614 -4.3563 26.0703 S 0 0 0 0 0 6 0 0 0 0 0 0 + 9.8464 -5.4816 26.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1797 -5.1183 26.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5195 -3.3785 27.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0394 0.0442 23.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2496 0.7385 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4472 1.5087 22.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4044 0.8516 21.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0239 -0.2443 22.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9246 -1.1126 21.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8051 -2.3292 21.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3593 -2.2665 22.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7534 -1.1682 23.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3491 -3.8030 23.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2490 -2.5997 25.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7470 -2.7249 24.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7689 -6.0877 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8374 -6.1545 25.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7962 -4.9087 26.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2427 0.3581 24.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3745 1.5879 24.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 6 14 1 0 + 14 15 2 0 + 15 3 1 0 + 1 16 1 0 + 1 17 1 0 + 1 18 1 0 + 4 19 1 0 + 5 20 1 0 + 7 21 1 0 + 7 22 1 0 + 8 23 1 0 + 8 24 1 0 + 9 25 1 0 + 11 26 1 0 + 11 27 1 0 + 11 28 1 0 + 14 29 1 0 + 15 30 1 0 +M END +> <EmbedRMS> (3) +0.06411415632723867 + +> <Hit> (3) +1 + +> <TETHERED ATOMS> (3) +11,10,12,13,9,8,7,6,5,4,3,15,14 + +$$$$ +COc1ccccc1 + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 9.2910 -2.8601 22.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6156 -1.7239 23.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8519 -1.0617 23.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9053 -1.4711 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1176 -0.7769 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2888 0.3269 23.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2477 0.7385 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0348 0.0453 23.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2525 -3.1766 22.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3566 -2.6033 21.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9784 -3.6998 22.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7975 -2.3221 21.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9254 -1.0945 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2285 0.8638 23.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3812 1.5941 24.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2327 0.3699 24.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 3 1 0 + 1 9 1 0 + 1 10 1 0 + 1 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 +M END +> <EmbedRMS> (4) +0.015393883556283685 + +> <Hit> (4) +1 + +> <TETHERED ATOMS> (4) +3,4,5,6,7,8 + +$$$$ +COc1ccc(CCNS(C)(=O)=O)cc1OC + RDKit 3D + + 33 33 0 0 0 0 0 0 0 0999 V2000 + 15.6470 0.7548 22.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5036 1.0568 23.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2994 0.3354 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1197 -0.7771 22.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9096 -1.4674 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8585 -1.0543 23.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5862 -1.8515 23.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7475 -3.0137 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4630 -4.3498 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0 + 9.8448 -5.4798 26.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1796 -5.1103 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5187 -3.3733 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0365 0.0437 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2538 0.7472 23.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4663 1.8570 24.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5010 2.3842 25.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4497 1.4855 22.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0172 -0.2651 22.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3944 0.8302 21.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9125 -1.1193 21.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7943 -2.3314 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3320 -2.2449 22.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7470 -1.1951 23.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3309 -3.8339 23.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2936 -2.6536 25.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7602 -6.0883 27.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -6.1503 25.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7964 -4.9102 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2275 0.3375 24.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9365 3.2587 26.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2258 1.6174 26.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5986 2.7165 25.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 6 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 15 3 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 4 21 1 0 + 5 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 + 14 30 1 0 + 17 31 1 0 + 17 32 1 0 + 17 33 1 0 +M CHG 1 9 -1 +M END +> <EmbedRMS> (5) +0.05867780919103782 + +> <Hit> (5) +1 + +> <TETHERED ATOMS> (5) +11,10,12,13,9,8,7,6,5,4,3,15,14 + +$$$$ +COc1ccc(CCNS(C)(=O)=O)cc1OC + RDKit 3D + + 34 34 0 0 0 0 0 0 0 0999 V2000 + 15.6504 0.7601 22.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5049 1.0598 23.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3018 0.3370 23.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1254 -0.7752 22.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9167 -1.4667 22.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8636 -1.0544 23.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5917 -1.8486 23.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7320 -2.9878 24.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4172 -3.5149 24.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4614 -4.3561 26.0703 S 0 0 0 0 0 6 0 0 0 0 0 0 + 9.8464 -5.4815 26.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1797 -5.1182 26.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5195 -3.3784 27.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0376 0.0421 23.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2541 0.7467 23.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4636 1.8555 24.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4957 2.3803 25.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0215 -0.2596 22.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4516 1.4916 22.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3998 0.8360 21.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9201 -1.1159 21.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8042 -2.3298 21.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7523 -1.1712 23.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3623 -2.2711 22.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2479 -2.5977 25.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3500 -3.8036 23.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7474 -2.7244 24.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7962 -4.9085 26.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8375 -6.1543 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7689 -6.0877 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2258 0.3343 24.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2195 1.6118 26.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5942 2.7125 25.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9290 3.2543 26.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 6 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 15 3 1 0 + 1 18 1 0 + 1 19 1 0 + 1 20 1 0 + 4 21 1 0 + 5 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 0 + 8 26 1 0 + 9 27 1 0 + 11 28 1 0 + 11 29 1 0 + 11 30 1 0 + 14 31 1 0 + 17 32 1 0 + 17 33 1 0 + 17 34 1 0 +M END +> <EmbedRMS> (6) +0.06429117213208631 + +> <Hit> (6) +1 + +> <TETHERED ATOMS> (6) +11,10,12,13,9,8,7,6,5,4,3,15,14 + +$$$$ +COc1ccc(CCNS(C)(=O)=O)c(Cl)c1 + RDKit 3D + + 30 30 0 0 0 0 0 0 0 0999 V2000 + 14.8719 2.1270 23.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5424 0.9915 23.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3043 0.3324 23.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1200 -0.7724 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9083 -1.4608 22.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8537 -1.0486 23.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5902 -1.8657 23.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7469 -3.0108 24.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4272 -3.5073 24.5474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4610 -4.3514 26.0684 S 0 0 0 0 0 6 0 0 0 0 0 0 + 9.8440 -5.4801 26.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1779 -5.1121 26.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5183 -3.3736 27.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0400 0.0526 23.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7900 0.5850 25.1117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2554 0.7419 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9102 2.4416 23.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8098 1.8701 24.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1853 2.9681 23.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9243 -1.1011 21.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7948 -2.3235 21.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3757 -2.2858 22.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7201 -1.2289 23.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3604 -3.8279 23.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2734 -2.6276 25.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1127 -4.1893 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7949 -4.9093 26.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8377 -6.1512 25.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7610 -6.0879 27.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3788 1.5872 24.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 6 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 3 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 4 20 1 0 + 5 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 9 26 1 0 + 11 27 1 0 + 11 28 1 0 + 11 29 1 0 + 16 30 1 0 +M END +> <EmbedRMS> (7) +0.0601537677163591 + +> <Hit> (7) +1 + +> <TETHERED ATOMS> (7) +11,10,12,13,9,8,7,6,5,4,3,16,14 + +$$$$ +COc1ccc(CCNS(C)(=O)=O)c(Cl)c1 + RDKit 3D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + 14.8717 2.1268 23.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5419 0.9913 23.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3039 0.3321 23.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1193 -0.7728 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9074 -1.4613 22.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8531 -1.0494 23.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5892 -1.8665 23.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7467 -3.0127 24.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4289 -3.5059 24.5473 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4622 -4.3500 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0 + 9.8443 -5.4796 26.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1790 -5.1106 26.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5181 -3.3731 27.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0398 0.0522 23.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7907 0.5848 25.1131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2552 0.7417 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1850 2.9679 23.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9099 2.4414 23.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8099 1.8700 24.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9232 -1.1015 21.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7937 -2.3240 21.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3728 -2.2847 22.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7199 -1.2294 23.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2824 -2.6381 25.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3392 -3.8364 23.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8385 -6.1504 25.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7601 -6.0879 27.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7958 -4.9097 26.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3788 1.5871 24.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 10 12 2 0 + 10 13 2 0 + 6 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 3 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 4 20 1 0 + 5 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 0 + 8 25 1 0 + 11 26 1 0 + 11 27 1 0 + 11 28 1 0 + 16 29 1 0 +M CHG 1 9 -1 +M END +> <EmbedRMS> (8) +0.05979090391071048 + +> <Hit> (8) +1 + +> <TETHERED ATOMS> (8) +11,10,12,13,9,8,7,6,5,4,3,16,14 + +$$$$ +NCCNC(=O)c1ccccc1 + RDKit 3D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 6.2442 -4.6613 24.4475 N 0 0 0 0 0 4 0 0 0 0 0 0 + 7.5511 -4.0056 24.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3997 -2.4863 24.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7097 -1.8381 24.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5721 -1.8218 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2441 -2.4673 22.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8517 -1.0709 23.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9033 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3813 -5.6938 24.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6869 -4.3199 25.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7271 -4.4664 23.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1442 -4.4046 23.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0989 -4.2361 25.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7982 -2.1026 25.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8609 -2.2317 23.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0190 -1.3924 25.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7922 -2.3257 21.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9224 -1.0941 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3805 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2368 0.4096 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 4 20 1 0 + 8 21 1 0 + 9 22 1 0 + 10 23 1 0 + 11 24 1 0 + 12 25 1 0 +M CHG 1 1 1 +M END +> <EmbedRMS> (9) +0.016207616209657 + +> <Hit> (9) +1 + +> <TETHERED ATOMS> (9) +5,7,8,9,10,11,12 + +$$$$ +NCCNC(=O)c1ccccc1 + RDKit 3D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 5.7941 0.2299 23.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6535 0.4470 22.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1173 0.2071 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3075 -1.1798 22.9875 N 0 0 0 0 0 2 0 0 0 0 0 0 + 9.5802 -1.8184 23.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6176 -3.0712 23.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8492 -1.0606 23.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9038 -1.4748 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1152 -0.7787 22.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2856 0.3278 23.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2462 0.7372 23.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0338 0.0424 23.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8025 0.3335 23.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9692 1.0004 24.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3588 -0.2495 21.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5309 1.4890 21.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4087 0.8941 23.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7483 0.4192 21.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7852 -2.3318 21.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9229 -1.0983 21.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2252 0.8650 23.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3844 1.5865 24.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2543 0.3475 24.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 8 19 1 0 + 9 20 1 0 + 10 21 1 0 + 11 22 1 0 + 12 23 1 0 +M CHG 1 4 -1 +M END +> <EmbedRMS> (10) +0.015511451944884751 + +> <Hit> (10) +1 + +> <TETHERED ATOMS> (10) +5,7,8,9,10,11,12 + +$$$$ +NCCNC(=O)c1ccccc1 + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 9.2631 -5.6224 23.5320 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.1387 -4.6857 23.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1880 -3.7742 22.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3868 -2.9416 22.2841 N 0 0 0 0 0 2 0 0 0 0 0 0 + 9.5703 -1.8167 23.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6348 -1.4593 23.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8513 -1.0706 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9072 -1.4719 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1177 -0.7754 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2874 0.3279 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2463 0.7380 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0338 0.0436 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2669 -6.2023 22.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1629 -6.2551 24.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1664 -5.1023 23.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1851 -5.2581 23.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1448 -4.0715 24.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2838 -3.1288 22.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1894 -4.3970 21.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8024 -2.3256 21.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9261 -1.0918 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2264 0.8663 23.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3795 1.5941 24.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2414 0.3781 24.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 1 15 1 0 + 2 16 1 0 + 2 17 1 0 + 3 18 1 0 + 3 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M CHG 2 1 1 4 -1 +M END +> <EmbedRMS> (11) +0.01607866657479701 + +> <Hit> (11) +1 + +> <TETHERED ATOMS> (11) +5,7,8,9,10,11,12 + +$$$$ +NCCNC(=O)c1ccccc1 + RDKit 3D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 8.2348 -4.3715 25.6434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5502 -4.0150 24.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4036 -2.4956 24.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7113 -1.8408 24.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5721 -1.8219 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2431 -2.4653 22.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8517 -1.0709 23.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9032 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5973 -4.1537 26.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3696 -5.4085 25.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5411 -4.4837 24.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1271 -4.4044 23.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8579 -2.2372 23.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7989 -2.1220 25.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0183 -1.3902 25.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7921 -2.3257 21.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9224 -1.0942 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3806 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2368 0.4098 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 7 1 0 + 1 13 1 0 + 1 14 1 0 + 2 15 1 0 + 2 16 1 0 + 3 17 1 0 + 3 18 1 0 + 4 19 1 0 + 8 20 1 0 + 9 21 1 0 + 10 22 1 0 + 11 23 1 0 + 12 24 1 0 +M END +> <EmbedRMS> (12) +0.01620257377721421 + +> <Hit> (12) +1 + +> <TETHERED ATOMS> (12) +5,7,8,9,10,11,12 + +$$$$ +CS(=O)(=O)NCCc1ccc(C(=O)O)cc1 + RDKit 3D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0 + 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0 + 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5855 -1.8497 23.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8579 -1.0535 23.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9103 -1.4667 22.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1220 -0.7752 22.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3024 0.3365 23.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5861 1.0723 23.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5364 0.7144 22.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7616 2.1704 23.9942 O 0 0 0 0 0 1 0 0 0 0 0 0 + 12.2481 0.7399 23.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0377 0.0453 23.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2947 -2.6556 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3297 -3.8335 23.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3292 -2.2408 22.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7481 -1.1927 23.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7954 -2.3307 21.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9196 -1.1138 21.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3604 1.5876 24.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2432 0.3597 24.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 15 16 2 0 + 16 8 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 9 24 1 0 + 10 25 1 0 + 15 26 1 0 + 16 27 1 0 +M CHG 2 5 -1 14 -1 +M END +> <EmbedRMS> (13) +0.058548333509641205 + +> <Hit> (13) +1 + +> <TETHERED ATOMS> (13) +1,2,3,4,5,6,7,8,9,10,11,15,16 + +$$$$ +CS(=O)(=O)NCCc1ccc(C(=O)O)cc1 + RDKit 3D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + 9.8444 -5.4803 26.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4617 -4.3513 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0 + 7.1785 -5.1119 26.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5189 -3.3740 27.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4280 -3.5065 24.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7477 -3.0117 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5866 -1.8490 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8584 -1.0528 23.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9111 -1.4662 22.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1227 -0.7748 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3028 0.3368 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5865 1.0726 23.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5371 0.7148 22.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7618 2.1705 23.9953 O 0 0 0 0 0 1 0 0 0 0 0 0 + 12.2483 0.7401 23.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0378 0.0456 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8378 -6.1513 25.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7956 -4.9099 26.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7613 -6.0882 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1092 -4.1867 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2855 -2.6444 25.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3518 -3.8250 23.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7479 -1.1923 23.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3325 -2.2424 22.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7964 -2.3301 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9206 -1.1134 21.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3604 1.5876 24.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2430 0.3597 24.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 11 15 1 0 + 15 16 2 0 + 16 8 1 0 + 1 17 1 0 + 1 18 1 0 + 1 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 9 25 1 0 + 10 26 1 0 + 15 27 1 0 + 16 28 1 0 +M CHG 1 14 -1 +M END +> <EmbedRMS> (14) +0.05891078568463065 + +> <Hit> (14) +1 + +> <TETHERED ATOMS> (14) +1,2,3,4,5,6,7,8,9,10,11,15,16 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pyrimethamine.mol Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,66 @@ +1-pyrimethamine + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 + -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 + -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 + -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 + -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 + -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 + 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 + 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 + 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 + 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 + 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 + 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 + -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 + -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 + 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 + 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 + 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 + 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 + 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 + 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 + 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 + -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 + -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 + -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 + -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 + 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 + -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 + -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 + 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 + 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ref_mol.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,49 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 3.9712 0.1501 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5166 0.3848 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6474 -0.7021 0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2473 -0.5387 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2286 -0.2315 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4500 0.4259 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3911 0.0755 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0310 -0.7738 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6867 -1.0391 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6323 0.7131 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0373 1.5357 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 2 11 2 0 + 9 4 1 0 +M END +> <Amides> (1) +[{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }] + +> <N-Alkylation> (1) +[{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }] + +> <SNAr> (1) +[{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }] + +> <chain> (1) +A + +> <cmpd_id> (1) +CMPD_FIVE + +> <model_id> (1) +4CUT + +> <path_to_pdb> (1) +WONKA_DATA/4CUT.pdb + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rxn_maker_output1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,77800 @@ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2159 1.5741 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7136 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8967 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 19 23 2 0 + 8 3 1 0 + 23 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.3157 -3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1865 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0574 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5505 -0.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4214 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7991 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3060 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4352 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9420 0.7779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 2.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7985 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4219 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2003 -1.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9151 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7859 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2790 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9013 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3944 0.2743 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2653 -0.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0167 1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0304 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 18 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 15 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 3 0 + 11 6 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 15 17 2 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2593 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 -1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 -0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7122 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 0.5286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 -1.2226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 1.7258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.6283 -3.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5819 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5355 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0150 -1.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9686 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4427 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9631 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0095 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5300 0.7637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7769 2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2831 -0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9495 1.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9031 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3827 0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8622 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3418 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2953 -0.5644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 3 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.1342 -2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 -1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 -1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 -1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2517 0.1494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.4962 -2.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7467 -1.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9896 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3383 -1.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5812 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4754 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1267 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8838 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5351 1.0993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1917 2.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1214 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8136 1.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0565 0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4052 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6481 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5423 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7852 -1.6031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5996 2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 1 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5996 2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 3 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.3703 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9943 -0.3079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.9851 -3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8150 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6450 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1420 -0.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9720 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3049 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8078 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9779 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4808 0.7353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5748 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3868 -0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0162 0.8293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8462 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1791 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3432 -0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1732 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6702 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3373 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8344 -0.0441 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5074 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1745 2.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0103 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 0.2400 -2.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0957 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4314 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6904 -1.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0261 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1028 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8438 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5081 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2491 1.3015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0646 2.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4337 0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0099 2.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3456 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4223 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7579 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8346 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1703 -2.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5756 -3.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0169 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9402 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6045 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5278 3.7478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 15 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5375 2.2426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 2.1150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.9653 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1468 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3284 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7195 -1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9010 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6915 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3005 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1189 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7278 1.0372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2891 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1666 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3368 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8448 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2358 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4174 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2079 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3894 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7805 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9900 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8084 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0179 2.3580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2503 0.7891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5384 2.3334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0781 1.7306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0781 1.7306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0325 0.2941 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9233 -1.8425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0548 -1.5488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.1550 -3.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2566 -2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3581 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7906 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8922 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5613 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1289 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0273 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5948 0.9035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0397 2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1498 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8377 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1686 2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9393 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6084 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7100 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1425 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4734 -0.2428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3718 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7027 2.2384 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5200 -1.5354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3278 0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0653 1.5831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0382 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8574 0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 16 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 8 3 1 0 + 18 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 8 3 1 0 + 18 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 1 + 15 17 1 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 8 3 1 0 + 18 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8574 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 17 18 1 0 + 8 3 1 0 + 16 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.4030 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2417 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8388 -0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5973 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7587 2.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6775 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9190 -2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2746 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1133 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2896 -0.9703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8206 -2.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7585 0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6924 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8537 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2566 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4981 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3367 1.5723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9339 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7725 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6112 2.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -3.4992 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3564 1.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9436 2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6263 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0391 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4834 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7534 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6105 -2.9762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1662 -2.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0706 -0.0252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5746 1.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4333 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3422 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6121 1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0249 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1678 1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8978 0.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4850 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2151 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9452 -3.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.1993 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9715 0.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1040 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4642 -1.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8763 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5161 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3836 0.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 -1.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0718 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7042 -2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4395 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4320 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6598 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0200 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1524 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9247 1.6097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5645 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3368 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1091 2.7009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4737 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1605 0.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1316 -1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8762 0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9051 2.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5629 0.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5340 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8183 -2.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2207 -2.0296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0636 -1.2547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8385 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2887 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3480 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6612 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9455 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9166 1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6034 1.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3190 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0058 1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3075 2.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 2 3 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 3 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -1.9861 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5773 -0.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6227 0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0770 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1224 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4858 -0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1230 0.1266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4905 1.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2445 -1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3313 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7401 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1944 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2398 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8310 -0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3767 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9679 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5590 -3.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 2 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.5935 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1369 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0984 -3.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7188 -0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7574 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2140 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2525 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7091 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7476 1.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7378 -0.4874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0960 -1.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3795 0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1944 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2329 -1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6895 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1075 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0690 1.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6124 1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5739 2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5353 3.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 4 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 8.2464 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1274 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4331 -1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7028 0.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5839 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1593 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0403 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6157 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5032 -1.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9279 -0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3974 -2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4583 0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3525 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4714 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8960 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2017 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0828 1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6581 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5392 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4203 2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7714 2.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 3 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.5880 -3.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5197 -2.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6275 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0573 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1650 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8430 1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4133 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3055 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1242 0.9213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3294 2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5779 -0.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5540 1.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8760 2.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6618 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0915 0.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3398 -1.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4475 -2.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 1.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9943 0.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -0.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 -1.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.5987 -3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4593 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3199 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8141 -0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6747 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0410 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5467 1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6862 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1919 0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3229 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0609 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3024 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6572 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5178 -1.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2909 1.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7852 1.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.8707 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7113 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5520 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6631 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7595 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2876 -2.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2796 -0.7433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0350 -2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5242 0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2003 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1521 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6320 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1602 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2084 1.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7284 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7766 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1752 3.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.7087 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6622 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2083 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1618 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5691 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7079 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6613 -1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0687 -2.5285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7926 -0.7158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1616 -2.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 0.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2465 -0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2930 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7469 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1543 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1077 1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6538 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6073 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5608 3.2460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.8026 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3887 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2480 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8341 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6934 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2795 -0.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1388 -1.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2752 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7760 -2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7743 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6891 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8298 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2437 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5169 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3762 1.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9623 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8216 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -6.0250 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6559 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5022 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1332 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9178 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 1.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3950 2.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6666 0.4340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2126 -0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8819 -0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7282 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9435 -2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3126 -2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4663 -0.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2510 0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4047 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5584 3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0715 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8562 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4406 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 6.9637 -0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5163 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4517 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0043 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6214 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1740 0.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3381 -0.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9445 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7316 -1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7855 0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1684 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6158 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6804 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2975 -0.2903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8501 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4672 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0843 -3.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6860 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3031 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1334 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.7651 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3578 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1038 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6965 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5433 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1360 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7973 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6440 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8980 -3.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7633 -1.0371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2441 0.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2825 -2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1706 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3239 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7311 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9851 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8319 1.4797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4246 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2713 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1180 2.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2045 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 21 2 0 + 21 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.3084 -2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6835 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5519 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9270 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4336 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8087 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5651 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0717 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2033 -0.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2901 -0.7484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1495 0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4307 -2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7835 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6520 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1454 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7703 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9018 0.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4084 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5400 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6715 3.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1901 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 21 2 0 + 21 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1522 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0452 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2875 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6367 -1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8789 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7720 0.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4227 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1805 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8313 1.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7243 2.8804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4110 0.5435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4298 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2517 1.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6532 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5462 -1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7885 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1377 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2447 -0.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0024 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1094 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2164 3.3506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -4.8489 -3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6775 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9032 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3003 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5259 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3545 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9574 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7318 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3347 -0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1633 0.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2338 0.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6878 -1.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7799 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6309 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8566 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2537 -2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4251 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1994 -0.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8023 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5767 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3510 3.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.0424 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3124 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6386 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9087 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8525 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5264 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2563 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9301 1.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8740 2.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3400 0.4001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4581 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 1.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6100 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5539 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8240 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1502 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2063 -0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9362 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9924 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0485 3.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.7370 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0727 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5067 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8425 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7443 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3104 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9746 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5406 -0.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4424 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9915 0.0354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5514 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4317 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4255 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7613 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1953 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2934 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9576 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5237 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1879 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8521 3.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 5.1639 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9434 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5780 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3575 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5023 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2818 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4267 3.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0836 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4626 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7046 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4490 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6695 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0349 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1798 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9593 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5939 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3733 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1528 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0883 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4537 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -6.8427 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3456 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6768 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1797 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3513 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8541 0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0257 -0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4715 -0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3793 0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5637 -2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9687 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7971 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2942 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9630 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1346 0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6374 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8090 2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9806 3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0200 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5172 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1859 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.7728 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3647 -0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1086 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7005 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5487 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8048 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6530 -1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9092 -2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7551 -0.9682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2379 0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2722 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1631 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3150 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7230 -0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9792 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8273 1.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4193 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2674 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1156 2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2129 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 2 0 + 20 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.5384 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8637 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6866 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0120 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5144 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6915 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3711 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1265 -0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0409 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2121 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6241 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4470 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9445 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6192 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7963 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2987 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4758 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6529 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3662 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 2 0 + 20 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 6.6331 -1.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3034 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9736 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7077 -1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3779 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3141 1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0157 1.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0795 3.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2816 1.0178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4771 -0.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0862 2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5476 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8774 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1433 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0795 -1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7498 -2.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4838 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1540 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1757 -2.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5801 1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9098 1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -8.1810 -0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6885 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1960 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5790 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0865 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2109 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7183 0.3633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1573 -0.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6498 -0.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5005 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7992 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1424 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0180 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5105 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1275 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2519 0.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7593 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8837 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0081 3.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8278 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3203 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 5.5200 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0653 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3278 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 20 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -7.0936 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1318 0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 20 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 5.4631 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3768 -0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0368 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7830 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4430 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3567 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0167 1.8612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0696 3.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2371 1.0377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4136 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0606 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4908 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8308 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0846 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9983 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6583 -2.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4045 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0645 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2756 -2.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6104 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9505 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.6204 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7038 -0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2172 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6472 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1606 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2440 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7574 0.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1592 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6458 -0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4456 0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8460 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1324 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0490 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5356 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1056 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1889 1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7023 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7857 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8691 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8140 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3005 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 0.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8607 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4788 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2825 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9007 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7044 -1.7818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6774 -1.1983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2610 -2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0939 0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0593 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2555 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6374 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8229 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2448 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0485 1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1477 2.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7151 0.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9114 1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7259 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 3 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 1 0 + 18 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3908 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8449 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1236 0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 3 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.1319 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0995 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0670 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5435 -1.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5110 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0021 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5257 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5581 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0817 0.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3465 2.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3947 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3623 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8534 -1.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8387 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9850 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2498 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 3 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 -1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 3 + 16 17 1 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 3 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.7616 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5536 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3455 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2347 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4564 0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0580 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1375 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2366 -1.1358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8382 -2.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3650 0.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6107 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8187 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1928 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3588 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1507 1.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7767 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6394 2.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5158 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.3880 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1373 1.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2291 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5717 -0.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9785 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8066 -2.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1503 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7278 -1.8141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6147 -1.1451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2838 -2.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0543 0.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9573 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2079 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5505 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6423 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3916 1.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0491 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7984 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4522 2.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.3746 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3439 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7722 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8848 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8540 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2823 -1.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3949 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9665 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3641 -1.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0950 -0.8741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4428 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7472 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5541 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5849 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0440 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4416 1.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9825 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9517 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9209 3.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 2 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.0263 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0282 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4959 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4979 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9656 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9676 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5018 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0341 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0321 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5625 0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9052 0.3806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2148 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5956 1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3729 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8387 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3064 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3083 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8426 -0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3749 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9091 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4434 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 2 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 9 4 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9943 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.1564 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7334 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4325 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0094 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8872 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7086 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8308 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2855 -2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8367 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1586 -0.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9589 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3820 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5042 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2033 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 2.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6581 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2350 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1881 2.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1644 -3.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0862 -1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0080 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4937 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4156 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8517 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4442 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9585 0.9284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1652 2.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7518 -0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5272 1.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4490 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8852 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3213 -2.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9347 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8566 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3423 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9061 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9843 1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4986 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 3 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.4747 -3.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3353 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1959 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6902 -0.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5508 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9171 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4229 1.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5623 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0680 0.6880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1990 2.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9370 -0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5737 0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2869 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7811 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2754 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7697 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6303 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1245 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7582 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8976 1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4033 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 3 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.7727 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.5496 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.9606 -3.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2396 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6542 -1.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7937 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5187 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1042 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9646 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5501 0.8994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0493 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0510 -0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1356 1.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0039 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4184 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6934 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5580 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9725 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1120 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8370 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5265 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1255 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6669 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1759 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2759 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5970 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7646 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.8026 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3887 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2480 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8341 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6934 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2795 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1388 -1.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2752 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7760 -2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7743 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6891 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8298 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2437 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5169 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3762 1.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9623 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8216 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6794 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.3647 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9565 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 8.3757 1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2550 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8312 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7105 -0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0135 -1.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2867 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1659 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7422 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3786 -1.3799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8023 -0.9078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2745 -2.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3302 0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2261 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3469 -1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7706 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0736 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9529 1.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5291 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4083 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2876 3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.6798 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2386 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5181 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7166 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6358 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1946 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1138 -1.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3274 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7433 -2.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9114 0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7685 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8494 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2905 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6508 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5700 1.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1288 0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0480 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9672 3.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.7465 -2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9099 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0734 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4750 -1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6384 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4002 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9985 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8351 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4334 0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9676 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0318 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1317 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5333 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6968 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0984 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2619 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0236 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6635 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8911 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9498 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0085 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1177 1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7819 -0.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3828 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2149 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8158 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3521 -1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7513 -0.9943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2921 -2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2105 0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1504 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3183 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7174 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9486 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7807 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3816 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2137 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0458 2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2503 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0548 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.6843 2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9776 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3982 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4296 0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8817 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2456 -1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6662 -0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1478 -2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1847 0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0868 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2142 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6348 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9281 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8007 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3801 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2528 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1255 2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8458 -3.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8845 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9231 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3797 -1.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4183 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0004 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5439 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5052 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0487 0.8333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4071 2.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6903 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4079 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4465 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9031 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2972 1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0031 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3493 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5954 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4954 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1492 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -8.1810 -0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6885 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1960 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5790 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0865 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2109 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7183 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1573 -0.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6498 -0.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5005 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7992 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1424 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0180 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5105 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1275 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2519 0.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7593 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8837 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0081 3.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8278 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3203 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 2 0 +M END +$$$$ + + RDKit 2D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 + 16 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4154 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9321 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3836 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5139 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5790 -0.9410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9043 -0.7178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1275 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6812 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3876 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3225 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8058 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3543 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4194 1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9361 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0012 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0663 3.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5456 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6107 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0289 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4154 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9321 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3836 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5139 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5790 -0.9410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9043 -0.7178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1275 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6812 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3876 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3225 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8058 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3543 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4194 1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9361 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0012 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0663 3.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5456 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6107 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0289 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 3 0 + 11 6 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + -0.3539 -2.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4831 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6123 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0320 -1.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1612 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8707 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4510 1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3218 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9021 1.0268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4179 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3863 2.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5176 1.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6468 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0665 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1957 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0172 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5456 1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2563 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4855 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9052 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3563 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 15 14 1 1 + 15 16 1 0 + 17 16 1 1 + 17 18 1 0 + 19 18 1 6 + 19 20 1 0 + 19 21 1 0 + 8 3 1 0 + 17 13 1 0 + 21 13 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 1 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 1 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -1.5279 -3.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5222 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5165 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9863 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9806 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5052 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0354 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0411 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5713 0.8916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8709 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2717 -0.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1015 1.1912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8928 0.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1924 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3155 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7852 -0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7796 -1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2493 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7248 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7305 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2607 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 6 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 15 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.5896 -2.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4991 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5877 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0257 -1.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1143 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7650 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3270 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1996 1.0615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2272 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6265 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6376 1.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7263 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8991 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0719 -2.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1022 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9316 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 3 0 + 13 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -6.9889 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6212 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4039 -0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0362 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8858 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8189 -0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7444 0.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6993 0.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2920 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1065 1.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1429 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5120 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9557 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0302 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6611 0.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2175 0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8483 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4792 3.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4707 -1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9748 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 1 0 + 20 6 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -5.9905 0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7709 -0.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4049 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2585 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1852 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1135 0.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3313 0.0674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0721 -1.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7346 1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7760 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1491 -1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5938 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6655 -1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2924 0.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8477 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4746 2.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1016 3.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8333 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3377 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 19 5 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.2352 -3.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1777 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1202 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6021 -1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5446 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0053 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5809 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0991 0.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3319 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1337 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3827 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3252 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6381 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6662 2.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9229 -0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8118 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3397 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.1213 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2997 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2535 -1.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2005 -0.9161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5691 -2.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1680 0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6545 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7007 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1548 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5626 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5164 1.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0624 0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0162 1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0300 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0995 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5535 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6523 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2594 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 2 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8090 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0444 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9919 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4599 -0.9235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8369 -2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0829 0.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9118 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9642 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4160 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8155 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7630 1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3112 0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2588 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2064 3.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9142 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4075 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0308 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1610 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6677 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 2 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0661 -1.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 17 19 0 0 0 0 0 0 0 0999 V2000 + 0.5573 -2.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6013 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7600 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1643 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3229 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0772 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6729 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5143 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1099 1.0522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6370 2.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4172 -0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2944 1.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4531 0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5987 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0916 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9460 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5014 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 8 3 1 0 + 16 13 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3184 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 + 16 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -4.2872 -3.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0526 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8179 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9836 0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7490 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3486 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1829 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2518 -0.5468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3078 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1958 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0861 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3143 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5723 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7380 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2195 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1635 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6260 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2004 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7025 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 21 13 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 3.0925 3.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0672 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0418 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3280 -0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3027 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9911 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7050 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7303 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4441 0.4146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3277 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2160 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8420 1.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1536 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3355 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8078 -1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1676 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9857 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5134 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7854 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 15 14 1 6 + 15 16 1 0 + 16 17 1 0 + 18 17 1 6 + 18 19 1 0 + 8 3 1 0 + 18 13 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8031 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3596 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9912 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2846 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6529 -2.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4727 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7661 -1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6774 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0854 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2694 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1208 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1959 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6393 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0077 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9327 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4892 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4142 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3391 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 1 0 + 17 19 2 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4692 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1998 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9304 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6036 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5462 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8156 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1424 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7582 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3343 -1.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9925 -1.2389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6922 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2928 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3193 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5887 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9155 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9729 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7036 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3768 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1074 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1620 2.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.0141 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5352 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9844 -1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6221 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0564 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4076 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7343 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0810 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8716 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8865 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3505 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7996 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7848 1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3059 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2910 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 1 0 + 16 18 2 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 6 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 1 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 6 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.7041 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6429 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3143 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 0.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2530 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5204 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9244 -2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3429 -1.3204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1453 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4595 -0.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6102 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9388 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2061 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1449 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8163 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5490 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2204 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1082 2.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 1 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8031 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3596 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9912 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2846 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6529 -2.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4727 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7661 -1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6774 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0854 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2694 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1208 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1959 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6393 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0077 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9327 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4892 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4142 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3391 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 1 0 + 17 19 2 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4692 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1998 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9304 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6036 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5462 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8156 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1424 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7582 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3343 -1.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9925 -1.2389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6922 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2928 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3193 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5887 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9155 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9729 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7036 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3768 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1074 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1620 2.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.3746 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3439 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7722 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8848 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8540 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2823 -1.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3949 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9665 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3641 -1.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0950 -0.8741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4428 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7472 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5541 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5849 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0440 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4416 1.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9825 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9517 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9209 3.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 6 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 2 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.7112 -2.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8019 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8925 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3297 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4204 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0739 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6367 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5460 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1089 0.9530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5385 2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6793 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3283 1.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4189 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8561 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9467 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6002 -1.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3839 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7304 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4745 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0411 0.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.0141 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5352 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9844 -1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6221 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0564 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4076 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7343 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0810 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8716 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8865 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3505 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7996 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7848 1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3059 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2910 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 6 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 1 0 + 16 18 2 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 6 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.1361 -2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9159 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0907 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4858 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7060 -1.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6607 0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4405 2.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0557 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4792 -0.0312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0720 1.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0304 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8743 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0945 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4895 2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6644 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4442 0.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0491 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8289 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6087 -3.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 2 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2910 -3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3059 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3208 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7848 -1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7996 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3505 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8865 1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8716 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4076 0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7343 2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0810 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0564 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6221 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5352 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9844 1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0141 -0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.7198 2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3481 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1879 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8163 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6047 0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6561 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2394 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2845 -2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9271 -1.3337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8115 -2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0427 -0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1386 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5103 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7219 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5617 1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1901 1.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9785 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6068 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7648 2.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 6 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 15 17 2 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.1564 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7334 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4325 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0094 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8872 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7086 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8308 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2855 -2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8367 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1586 -0.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9589 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3820 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5042 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2033 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 2.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6581 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2350 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1881 2.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 6 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.7041 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6429 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3143 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 0.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2530 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5204 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9244 -2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3429 -1.3204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1453 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4595 -0.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6102 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9388 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2061 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1449 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8163 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5490 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2204 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1082 2.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 6 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.0177 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1080 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5130 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9506 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1982 -2.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5455 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2979 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3881 -1.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0169 -1.0067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5421 -2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4916 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4219 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5793 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9843 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2320 0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0746 1.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6696 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3548 2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 6 + 3 5 1 0 + 5 6 1 6 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 18 20 2 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 3.9204 3.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7194 1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5184 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7052 -0.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5042 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1164 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9296 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1306 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9437 0.5275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0264 -0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8610 1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2431 1.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6309 0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9862 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4820 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6260 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9022 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5469 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0511 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9071 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 13 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6507 1.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4371 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3219 -1.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 17 13 2 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.4337 -3.1385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3884 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3430 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8223 -1.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7770 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2523 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7729 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8183 0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3390 0.8290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5872 2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0908 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1403 1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8090 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2926 2.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5409 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8836 0.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2107 0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9896 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1639 -2.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5942 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.1722 -3.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7503 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3284 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8161 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3943 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4847 1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9969 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4188 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0690 0.2094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2603 1.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1224 -1.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5567 0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1348 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6226 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5322 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9540 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4663 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8882 2.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.7860 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2239 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6618 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1232 -0.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5611 1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5376 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0762 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6383 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1769 0.1111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1612 1.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5150 -1.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2845 -0.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7224 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1838 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2073 -0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7694 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7929 1.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3080 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8701 2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 8 3 1 0 + 18 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 17 18 1 0 + 17 19 2 0 + 8 3 1 0 + 16 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 15 13 1 6 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.2792 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2782 0.1706 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.2771 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3953 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1611 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7356 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4272 1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6185 -1.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9268 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8070 -0.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2739 -2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3401 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2325 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3496 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7751 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0834 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9663 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5408 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4237 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3066 3.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M CHG 1 2 1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1255 0.3063 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6669 0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1759 -0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M CHG 1 2 1 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8344 -1.1023 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.6626 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9935 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3372 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 2 0 + 21 2 1 0 + 18 13 1 0 +M CHG 1 2 1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9711 -1.2768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2593 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 -1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 -0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7122 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 0.5286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 -1.2226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 1.7258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 5.9785 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9981 0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5247 1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0317 2.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5444 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0710 0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0907 -0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3827 -0.6978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6640 -2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1013 0.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8561 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8364 -1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3098 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8028 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8225 1.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3491 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3688 2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3884 3.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0374 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5305 -2.9585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4541 -1.0488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6208 -2.0349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.2263 -2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2711 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 -1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8152 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4055 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4517 1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1834 -1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6827 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5020 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 1.0486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8687 -0.7726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 2.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 3.8293 3.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5587 2.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6139 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9397 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3434 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3986 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1280 -1.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1977 -1.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8994 -2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4961 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5235 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7941 -1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1198 -0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1750 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9045 1.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5787 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3082 1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0376 2.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7243 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0501 -2.4776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -3.1017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4260 -0.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9687 -0.9572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1503 -2.0497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8762 0.8612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 1 0 + 16 18 1 0 + 16 19 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 0.3190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 -1.4033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 1.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 14 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 0.3190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 -1.4033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 1.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 14 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.4715 -3.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3747 -2.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2778 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7666 -1.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6697 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0841 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5954 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6922 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2034 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3868 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0201 -0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2853 0.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8709 2.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1885 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6772 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1660 -0.0183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8605 -1.6904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4939 1.2872 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8626 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4094 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5346 -1.0309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4014 1.0862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4175 -1.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8626 0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4094 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5346 -1.0309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4014 1.0862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4175 -1.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.2396 -2.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9250 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0895 -0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4906 -1.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6551 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4187 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0177 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8531 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4521 1.0715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9880 2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0838 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9489 1.6074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1135 0.6620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1681 -0.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0589 1.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2781 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3327 -1.4480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2235 0.8812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4427 -1.2288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 1 0 + 16 18 1 0 + 16 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.7819 -2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8944 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0069 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4345 -1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5470 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2319 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8043 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6918 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2642 1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7246 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8038 -0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1634 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2759 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7035 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8160 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5009 -1.4147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2436 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5587 1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3561 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9608 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4668 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0733 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 17 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.9643 -3.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7073 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4503 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9502 -0.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6932 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9363 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4363 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6933 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1933 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1852 2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2014 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3067 0.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1949 1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6189 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8372 2.3162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6109 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1818 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7106 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7083 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 -2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 1 0 + 17 18 1 1 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3754 -3.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2246 -1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0737 -0.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5692 -0.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4183 0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7721 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2767 1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4275 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9321 0.7573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0492 2.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8149 -0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5633 0.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4125 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7663 -1.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9079 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6921 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1506 0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2915 1.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2677 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8817 -1.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 15 13 1 6 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.2467 1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2857 0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4006 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0908 -0.7279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2518 -2.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0702 0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5821 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4672 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9585 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5648 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6797 0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1883 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3033 2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4182 3.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5316 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6320 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1233 -0.5002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2145 -1.7799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 16 2 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4833 -2.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7676 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0185 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3608 -1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6117 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5202 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1779 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9270 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5846 1.1658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2540 2.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0847 -0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7577 1.8352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0086 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3077 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7776 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2475 0.1358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0768 -1.6332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4785 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3905 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3108 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2312 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7171 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6375 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0719 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5860 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6656 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1797 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3845 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9748 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3063 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2267 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7126 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6330 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0674 -2.6369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1189 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6845 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7641 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2782 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3578 2.5105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.4038 -3.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3304 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2570 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7418 -1.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6684 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1101 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6252 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6987 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2138 0.7806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4264 2.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0012 -0.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2710 0.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1976 -0.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6393 -1.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6825 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6090 -1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0507 -2.5456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0939 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6522 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7256 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2408 1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3142 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3905 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3108 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2312 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7171 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6375 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0719 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5860 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6656 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1797 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3845 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9748 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3063 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2267 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7126 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6330 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0674 -2.6369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1189 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6845 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7641 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2782 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3578 2.5105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0916 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1571 2.5425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0385 -2.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2178 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3971 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7895 -1.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9689 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7558 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3634 1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1840 0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7916 1.0156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3495 2.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2338 -0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6008 1.5735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8139 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7801 0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5670 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7463 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5332 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1387 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3518 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1725 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3856 2.6892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0916 -0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1571 2.5425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.1528 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3733 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5939 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9593 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1798 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0349 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6695 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4490 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0836 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7046 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4626 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2818 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4267 3.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5023 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3575 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5780 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9434 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1639 -1.8646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0883 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4537 1.1214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.9806 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8090 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6374 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1346 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9630 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2942 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7971 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9687 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4715 0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5637 2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3793 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0257 0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 -0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3513 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1797 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6768 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3456 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8427 -0.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5172 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1859 2.3645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0200 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.9851 -3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8150 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6450 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1420 -0.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9720 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3049 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8078 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9779 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4808 0.7353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5748 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3868 -0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0162 0.8293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8462 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1791 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3432 -0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1732 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6702 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3373 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8344 -0.0441 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5074 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1745 2.4548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0103 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.9806 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8090 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6374 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1346 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9630 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2942 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7971 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9687 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4715 0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5637 2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3793 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0257 0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3513 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1797 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6768 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3456 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8427 -0.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5172 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1859 2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0200 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.7478 -3.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6166 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4854 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9787 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8475 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2229 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7296 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3674 0.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5084 2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2264 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1259 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9947 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3701 -1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4881 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3569 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4748 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9682 0.1834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6060 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1127 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2439 2.3470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.7392 -3.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6046 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4701 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9638 -1.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8293 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2011 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7073 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8419 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3481 0.6218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4851 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2112 -0.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1456 0.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0111 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5048 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 -1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8640 -1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4923 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9860 0.0815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6268 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1331 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2676 2.2578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8586 -3.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6559 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4532 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9522 -0.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7495 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0478 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5488 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7515 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2525 0.6629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3077 2.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1973 -0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2465 0.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0438 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3421 -1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5428 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3401 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5407 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7434 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4451 2.2095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2444 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4471 2.0991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8523 -3.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6458 -2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4393 -0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9384 -0.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7319 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0263 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5272 1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7337 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2345 0.5772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2852 2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1838 -0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2646 0.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0581 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5573 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3508 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8499 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5556 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7621 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4677 2.1038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2629 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4694 2.0023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5375 2.2426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 2.1150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.3800 -3.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2766 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1732 -0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6629 -0.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5595 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9664 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4766 1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5800 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0903 0.8954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2655 2.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9151 -0.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3994 1.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2960 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7029 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7869 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5995 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7858 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6823 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1721 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7652 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8686 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3789 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4823 2.6235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.9653 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1468 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3284 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7195 -1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9010 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6915 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3005 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1189 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7278 1.0372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2891 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1666 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3368 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8448 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2358 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4174 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2079 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3894 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7805 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9900 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8084 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0179 2.3580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.1550 -3.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2566 -2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3581 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7906 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8922 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5613 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1289 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0273 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5948 0.9035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0397 2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1498 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8377 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1686 2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9393 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6084 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7100 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1425 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4734 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3718 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7027 2.2384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0916 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1571 2.5425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.7352 -3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6390 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5428 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0315 -0.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9353 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3504 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8618 1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9580 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4693 0.7702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6534 2.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2852 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0194 0.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9232 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3383 -1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4118 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3156 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8043 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7081 -2.2688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3891 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4853 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0702 2.8881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9967 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.7266 -3.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6277 -2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5287 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0178 -1.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9188 0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8417 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9407 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4516 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6323 2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2709 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0375 0.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9385 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4276 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3286 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8177 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7187 -2.3593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4057 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5047 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0927 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0156 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8344 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5035 2.4448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.7421 -3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3741 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8721 -0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6881 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0061 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5081 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6921 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1941 0.6478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2715 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1167 -0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3039 0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9859 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1199 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4379 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6179 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4339 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9319 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6139 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7979 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4799 2.2933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2999 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6227 0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1598 0.5091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2503 0.7891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5384 2.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.2859 -3.0641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2594 -1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2328 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7078 -1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6813 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1796 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7046 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7311 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2561 0.9044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5285 2.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9837 -0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7810 1.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1924 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6675 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6409 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1159 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0894 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5644 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0661 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0926 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5943 2.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6176 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.3908 -3.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4879 -2.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5850 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0194 -1.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1165 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7792 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3447 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2476 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8132 0.6775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2518 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3746 -0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6212 1.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9586 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3930 3.0163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1385 3.6007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7183 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3809 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4780 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9125 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2498 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6843 -0.0525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1527 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.0257 -2.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2323 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4389 -0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8139 -1.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0205 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8520 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4770 1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2704 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8953 1.1062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4947 2.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2960 -0.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5203 1.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6863 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5178 -0.6761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0613 1.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2679 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0994 -0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3060 -1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6811 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8496 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2246 0.8302 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6430 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.1156 -2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2674 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4193 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8273 -1.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9792 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7230 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3150 1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1631 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7551 0.9682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2722 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2379 -0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6530 1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9092 2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8048 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5487 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7005 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1086 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3647 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7728 0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2129 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1940 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5384 2.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0325 0.2941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9233 -1.8425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.5872 -3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5016 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4160 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9029 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8173 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2447 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7578 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8434 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3564 0.8922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5538 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1591 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1305 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0449 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4723 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3867 -2.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5319 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9332 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5058 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9928 0.6898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5914 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1045 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0548 -1.5488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.2726 -3.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2828 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2929 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7583 -1.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7684 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3131 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8477 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8376 0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3722 0.9268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6925 2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0519 -0.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9068 1.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1033 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3520 -1.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5687 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5788 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0442 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0543 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5197 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9750 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4404 0.6310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9649 1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 0.0872 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1436 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7323 -2.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9631 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8360 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4781 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2473 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8894 0.6915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5266 2.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2521 -0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4686 1.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5957 2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9536 3.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6352 3.6807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6994 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5723 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8031 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1610 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3918 -2.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2881 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0573 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8202 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0872 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3543 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6831 -1.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9502 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8885 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5597 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2926 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9638 1.1044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6598 2.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2679 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6350 1.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6320 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5703 -0.5012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9608 1.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2279 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1662 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4333 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7621 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0292 -1.5177 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8238 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5567 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5200 -1.5354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3278 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0653 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 3 0 + 11 6 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 8 3 1 0 +M CHG 1 14 1 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 8 3 1 0 +M CHG 1 12 1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M CHG 1 20 -1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M CHG 1 20 -1 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.7542 -2.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5862 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9266 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1799 -1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5203 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6075 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3542 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0138 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7605 1.3001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5848 2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0637 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4927 2.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8331 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0864 2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9203 -0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2607 -0.7196 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5875 -2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 0.6208 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6012 -1.3929 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 16 19 1 0 + 8 3 1 0 +M CHG 2 18 -1 19 -1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M CHG 1 20 -1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 7 9 2 3 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 7 9 2 3 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 7 9 2 3 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 4.8959 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5650 -0.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4989 0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7636 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0945 0.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6975 2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3003 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3665 -3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2952 -1.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6261 -1.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3181 -2.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9341 0.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9569 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2216 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5524 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6186 1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3539 1.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0230 1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7583 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4936 2.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -6.5632 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0632 0.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3148 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3116 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8116 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8098 -2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8134 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3116 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5632 0.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9368 0.5857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9350 2.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4368 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1852 1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6852 1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4368 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6884 -0.7088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1884 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4399 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6915 -3.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 6.3858 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8915 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2582 0.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1192 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6134 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7640 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1307 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6365 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0032 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8641 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4910 -2.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3520 -1.2738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5803 -2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1237 -0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2129 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7071 -0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5681 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9348 2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4406 2.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5796 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0854 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4088 1.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.1450 2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2760 1.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9002 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3936 -0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0178 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5111 -1.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7826 1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9136 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4203 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4488 -0.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9421 -0.8103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0835 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4355 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3045 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7979 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4221 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5531 0.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0597 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1907 1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3216 3.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 7.2987 0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8416 1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8045 0.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2244 -1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6814 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3474 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3103 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8532 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1839 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6410 -0.8691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9973 -2.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2846 0.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0980 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1352 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5922 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0121 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9750 1.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5179 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4808 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4436 3.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5839 0.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9761 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -6.2087 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1978 1.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6521 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7327 1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7218 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2566 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2457 0.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7001 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6195 -3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0847 -3.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2194 0.3279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8981 1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5408 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6846 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1389 2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6041 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6150 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1607 -0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6955 -0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2412 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7869 -3.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 7 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 9.7998 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6415 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8879 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2370 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0787 -0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6742 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5160 -0.6242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1114 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9532 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4514 -0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6096 -1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0142 -0.9512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5407 -2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4878 0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4188 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5770 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9816 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2279 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0697 1.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6652 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5069 2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3487 2.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.8633 -2.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0907 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3181 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6785 -1.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9059 -0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7728 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4123 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1850 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8245 1.1306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4563 2.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1927 -0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4640 1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7633 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1238 1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3512 0.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7116 1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9390 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2995 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2181 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4454 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3123 -3.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.5576 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3609 -1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9793 -0.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7944 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9910 1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7827 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4011 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2044 -1.6452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1772 -1.0611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7613 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5931 0.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5588 -0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7554 -1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1370 -0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3220 0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1253 1.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7437 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5471 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3504 2.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 4.0186 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8611 -2.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4561 -2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2987 -1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1063 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2637 -1.2081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2179 -2.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3096 -0.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4212 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8262 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9836 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7360 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3310 2.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1736 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7686 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3635 2.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1087 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9513 0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5137 -0.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7613 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2408 1.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2819 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0089 2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 2 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 0.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -6.6421 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4013 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0510 0.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9416 1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1825 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8101 -0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4598 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2189 -0.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3283 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6786 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7880 -4.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1313 0.0882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4781 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7846 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4816 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5910 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9413 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1822 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0728 0.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7225 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6131 -1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5037 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 8 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 8.8166 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3851 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2811 0.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6086 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0400 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8497 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7457 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3143 0.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2103 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2211 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3251 -1.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7566 -0.9310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2049 -2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3082 0.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1880 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2920 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7234 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0508 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9468 1.4295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5154 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4114 1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3074 3.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6798 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1965 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2619 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8107 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2940 -1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7785 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2297 1.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8439 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6394 -0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8622 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4167 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1228 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0574 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5408 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0896 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1550 1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6716 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7370 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8025 3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6798 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1965 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2619 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8107 -1.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2940 -1.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7785 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2297 1.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8439 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6394 -0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8622 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4167 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1228 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0574 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5408 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0896 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1550 1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6716 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7370 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8025 3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.4607 1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5754 0.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1815 -1.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6728 -1.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0841 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4781 1.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1988 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2925 -0.7669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4537 -2.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1312 0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7838 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6691 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1604 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7664 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8811 0.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3898 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5045 1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6192 3.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.1796 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1724 -2.2150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2938 -2.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3011 -1.4200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4126 -2.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1896 -0.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3083 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7745 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7818 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3228 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8566 2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8493 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3831 1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0831 1.7526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6314 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6241 0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0976 -0.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5566 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9846 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1285 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0156 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 -0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6761 -1.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0224 0.8764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.9191 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6078 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2965 0.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2716 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5580 -2.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9603 -2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3261 -1.2301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0976 -2.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4453 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6125 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9238 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2102 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1854 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8740 1.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5876 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2763 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0350 2.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 3 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.6040 -3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2742 -2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9444 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4416 -0.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1118 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2847 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7874 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1173 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3800 0.4363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4706 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2894 -1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8773 0.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7043 1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5314 2.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5474 -0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7203 -2.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0447 -1.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 3 0 + 12 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -4.0983 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 -2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 -2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 3 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.5549 2.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5312 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5076 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0462 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6085 1.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0226 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4603 -2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9217 -2.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4367 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4387 -0.5651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7770 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1005 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9001 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9237 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3851 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8228 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7992 1.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3378 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3142 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2906 3.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 2 0 + 6 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 7.5460 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3591 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1721 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7844 -0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5836 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5974 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2097 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0089 0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0227 -1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3650 -1.0547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9344 -2.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7956 0.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7527 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9397 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3274 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5282 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3413 1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9535 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7666 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5796 2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4878 -2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.2243 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0777 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9310 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0447 1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5213 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5352 2.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1106 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6201 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0967 -2.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6531 -3.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3659 -0.6258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6301 -2.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1018 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8425 -0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8095 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2861 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7956 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8285 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3520 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3849 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4179 3.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 7 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 4.6425 -1.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7335 -0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8246 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1565 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9659 0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0367 -1.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4205 -1.0821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9993 -2.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8416 0.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8043 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9975 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3813 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5719 0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3787 1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9949 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8017 1.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6085 2.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9268 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3106 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7361 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 2 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -3.6155 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2785 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9415 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9585 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5985 0.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9143 1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7364 2.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1006 0.4055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1802 1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0210 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3973 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0773 1.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5752 1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3931 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7130 -0.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2152 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5352 -2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8552 -3.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 5 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.3081 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3267 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3452 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4610 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1923 -1.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7752 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4924 0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6408 -1.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7763 -1.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2679 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2847 0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1934 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3278 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7449 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0277 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8934 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4762 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3419 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2075 2.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 4.6127 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6491 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1717 0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6580 1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6217 2.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2081 -0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7217 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1991 -2.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7581 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2693 -0.7063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5291 -2.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0095 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7466 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7103 -1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1876 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7013 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7376 1.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2603 0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2966 2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3330 3.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 7 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 6.3788 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1632 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7943 -0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5787 -1.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2098 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0565 0.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0058 -1.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3747 -1.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9880 -2.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7613 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7435 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9591 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3280 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4813 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2657 1.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8968 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6812 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4656 2.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6410 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2721 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8566 1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 3 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.2066 -3.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9104 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6142 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1133 -0.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8171 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0219 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5228 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8190 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3199 0.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2672 2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3727 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1791 0.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9744 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2705 3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4735 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2687 3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8830 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3821 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0859 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0877 -2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4113 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7916 -3.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.8928 -3.2113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8842 -2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8755 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3461 -1.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3374 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8581 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3876 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3962 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9257 0.7572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2213 2.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6300 -0.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4551 1.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5362 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0068 0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4861 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9981 -0.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4687 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4600 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9306 -1.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9480 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9567 1.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4186 1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 2 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.8945 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4657 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3557 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0730 -2.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6745 -3.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1470 0.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2570 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9382 2.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7957 1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2245 1.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2818 0.4620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1751 1.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7386 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7105 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0293 2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4580 2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5680 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2492 0.3668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8205 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5017 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1830 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 6.8922 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5430 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3007 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9515 -0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8447 0.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7093 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3601 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8822 -1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2314 -1.0822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8869 -2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5759 0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5806 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8229 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1720 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2789 0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0366 1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6875 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4452 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2029 2.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4361 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0869 1.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6784 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 2 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.2130 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7257 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8132 -3.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1511 -0.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0636 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5509 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4635 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9507 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3362 -0.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5313 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1411 1.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8235 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7360 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2233 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7980 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8854 1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3982 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4856 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5730 3.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 4 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.6635 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2619 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0236 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0984 -0.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6968 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5333 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1317 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0318 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4334 -0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9676 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8993 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8351 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9985 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4002 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6384 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4750 1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0734 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9099 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7465 2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.7638 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 -2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5780 2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5839 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9761 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.0693 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6318 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4579 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2838 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3735 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8111 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9007 0.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3383 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4279 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8655 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1537 -0.4954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5820 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7255 0.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5913 -0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6810 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1185 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4665 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3768 1.8201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9392 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8496 2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7599 3.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 4 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -6.5702 2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4811 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8299 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0433 1.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9543 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5164 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4274 -0.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7762 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2140 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5628 -3.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0104 0.2358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5830 1.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4378 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4482 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7970 2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2349 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3239 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9751 0.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5373 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1885 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8397 -3.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 7 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 9.1971 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8118 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6174 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6209 -0.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2356 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6595 -0.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4686 -1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0833 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1075 -1.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4928 -0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0681 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9175 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8781 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0690 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4543 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6487 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6908 2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -3.5579 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3122 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2953 -2.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 4 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.5842 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 -0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 -2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6519 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2953 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3122 2.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5579 1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 1.2232 -1.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2279 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6791 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7335 -2.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1846 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5814 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5271 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0759 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0215 1.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0885 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0454 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0328 2.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4840 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5384 3.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8808 0.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3319 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7287 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6744 -2.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1799 -1.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 -1.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -4.9149 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8794 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3015 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4218 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9997 2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3863 0.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8084 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7730 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6846 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1951 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0713 0.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2828 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4254 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5289 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9510 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4086 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4441 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5644 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1423 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7201 -3.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 6 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.7582 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8063 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6736 -2.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6255 -1.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7847 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4662 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5773 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0572 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0091 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4811 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0012 2.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0493 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5694 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9105 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3343 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3825 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8142 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3423 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8222 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7741 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3502 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.5836 -3.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1780 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7725 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2624 -0.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8568 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9614 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4715 1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8770 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3871 0.2413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2134 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5609 -1.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1028 0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6972 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1871 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0826 -0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 -2.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9982 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4037 2.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4881 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3835 2.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.9606 -3.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2396 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6542 -1.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7937 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5187 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1042 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9646 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5501 0.8994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0493 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0510 -0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1356 1.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0039 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4184 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6934 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5580 -0.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9725 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1120 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8370 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5265 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2953 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5579 1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3122 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 12 17 1 0 + 17 18 1 0 + 17 19 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.6833 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1788 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7032 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7321 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2366 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7122 -2.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2655 -3.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7435 -0.4931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0129 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4741 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2191 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1902 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6658 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1703 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1992 1.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7236 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7525 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7814 3.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1499 1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6256 0.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6455 2.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 2 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.8742 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9038 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4280 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4577 -0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9819 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4765 1.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0116 -1.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 -0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7326 -2.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1958 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9400 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9103 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3861 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8916 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9213 1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4455 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4751 1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5048 3.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4093 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4390 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8851 -1.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 2 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -1.2394 -2.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0889 -0.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3061 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6738 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8911 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2588 -0.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7406 1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2789 -0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3370 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8947 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6466 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7971 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1648 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3821 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2316 0.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8638 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7133 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5628 -3.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 2 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 -0.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.4500 -3.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4694 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4888 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9514 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9708 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5275 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0649 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0455 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5828 0.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9154 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2502 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8798 0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8992 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3619 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3812 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9380 -2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8439 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3231 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3038 3.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7858 2.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 0.9281 -1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5516 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0313 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9841 -2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4638 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9907 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0378 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6052 1.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 2.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8274 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7802 3.3913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3542 0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8339 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3607 -0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8404 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7933 0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3672 -2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7831 -2.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9492 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1153 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5154 -1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6815 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4474 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0472 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8812 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4810 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0191 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9429 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0808 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0852 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8511 -0.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4854 1.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6515 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0516 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2177 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9836 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6179 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.4500 -3.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4694 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4888 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9514 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9708 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5275 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0649 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0455 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5828 0.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9154 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2502 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8798 0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8992 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3619 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3812 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9380 -2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8439 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3231 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7858 2.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3038 3.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7831 -2.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9492 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1153 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5154 -1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6815 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4474 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0472 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8812 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4810 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0191 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9429 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0808 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0852 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8511 -0.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4854 1.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6515 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0516 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2177 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9836 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6179 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.9190 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9288 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9386 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4041 -1.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4139 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9582 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4927 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4829 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0174 0.4744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3374 1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6975 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4480 0.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4578 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9233 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9331 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8543 0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4084 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9037 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1061 3.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3692 2.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 12 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.9362 1.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5629 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0621 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7678 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2669 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0604 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3547 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8555 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1498 -1.2271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4734 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8262 -0.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4441 -2.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0550 -2.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7608 -3.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8485 -1.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3476 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1411 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6402 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4336 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7279 2.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9328 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.4325 -2.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5523 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6721 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0963 -1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2161 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9117 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4875 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9435 0.9864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4142 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4727 -0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5192 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6005 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2961 -1.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0248 0.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1446 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5688 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6886 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1128 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4172 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2326 -1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 12 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.6234 -3.2165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7658 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9083 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3213 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4638 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1932 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7802 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6378 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2248 0.7063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7282 2.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7214 -0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8118 1.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5412 2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8718 3.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3307 0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7437 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8862 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2992 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4416 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1711 -2.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8546 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1252 1.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9971 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 12 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.4301 -2.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5898 -1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7495 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1533 -1.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3130 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0690 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6653 1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5055 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1018 1.1397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6305 2.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5731 -0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6981 1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4617 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8654 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0251 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4289 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5886 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9924 0.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1521 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5558 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2177 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1861 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3774 -1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.3935 -3.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5166 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6397 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0623 -1.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1854 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8858 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4632 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3401 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9174 0.4906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3929 1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4420 -0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4948 0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6283 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0510 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1740 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5967 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7198 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1424 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4420 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2655 -1.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1952 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3183 3.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 2.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 12 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -0.2504 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2242 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6988 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1981 2.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6727 3.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6480 2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1487 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6741 0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1749 -1.0169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5893 -1.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7604 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6756 -2.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2010 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7017 -4.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 -1.5666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2489 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2243 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6989 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6742 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1488 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1241 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6249 2.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5987 0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.3215 -2.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4787 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6359 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0410 -1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1982 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9503 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5452 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3880 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9828 0.9958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5078 2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4579 -0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5777 1.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4205 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6684 -0.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9847 1.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1419 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7042 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1093 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2665 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6717 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9196 1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8289 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.9507 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4635 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5509 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0636 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1511 -0.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7257 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2130 -2.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8132 -3.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3362 -0.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5313 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1411 1.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8235 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7360 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2233 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7980 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8854 1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3982 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4856 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5730 3.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 5 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8449 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -5.0309 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9459 1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9816 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9101 0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4526 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0308 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4169 -0.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8387 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2962 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7180 -3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1756 -3.8055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0406 0.1368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6862 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3951 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4981 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9199 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3775 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4132 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9914 -0.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5339 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1121 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6903 -3.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 8 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 8.1481 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2569 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3658 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4635 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0504 -0.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6753 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5068 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4687 -1.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0937 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8871 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4880 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6945 -1.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0696 -1.0033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6689 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4703 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4447 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6512 -1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0263 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1948 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9882 1.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6132 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4066 1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2000 2.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5597 -3.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3802 -2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2007 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6984 -1.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5189 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8417 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3440 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5235 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0258 0.4390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1085 1.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9431 -1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4719 0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1492 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6469 1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3241 3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8218 3.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2924 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7902 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6107 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1084 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9289 -3.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.7439 -3.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3874 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0310 -0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5262 -0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1698 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3181 1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8230 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1794 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 0.3808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5641 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8043 -1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8110 0.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4545 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9497 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5933 -2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0885 -2.6894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6626 1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1578 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0094 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5046 2.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.4173 -2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5745 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7318 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1369 -1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2942 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0464 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6413 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4840 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0789 0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6040 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5538 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4835 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8886 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0459 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4510 0.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6082 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0133 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1706 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5757 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -3.5266 -3.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0418 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5701 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0853 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0723 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5440 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5309 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0026 1.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3864 0.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0965 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6763 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8581 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3429 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8146 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8015 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3167 -0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8450 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3603 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8755 -3.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 4 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 -0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -1.6784 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4117 -0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5567 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9684 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1133 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5250 0.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5071 1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5071 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4117 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6784 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0901 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2351 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5567 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2900 -1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0232 -3.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.7638 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5780 2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5839 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9761 -1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -5.2316 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2686 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3057 2.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4188 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1185 -0.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7095 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4507 1.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5594 -0.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8183 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2272 -2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4861 -3.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8496 0.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3350 1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3641 -1.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2585 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5174 2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9263 2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0765 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8176 0.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4087 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1498 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8910 -3.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 8 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 7.0242 1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5765 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1288 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0082 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1449 0.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0414 -0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3694 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6097 0.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5062 -0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0746 -0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0290 -1.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4606 -0.9009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9083 -2.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0129 0.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8922 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9958 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4274 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7555 0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6519 1.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2203 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1168 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0132 3.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6455 1.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1467 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3457 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8469 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0460 -0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7438 -1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2426 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9405 -3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4529 -0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5124 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3933 1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9517 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7527 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2515 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9493 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1483 0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6495 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8486 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0476 3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 -0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.0476 -3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8486 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6495 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1483 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9493 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2515 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7527 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9517 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4529 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5124 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3933 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0460 0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7438 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2426 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9405 3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8469 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3457 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1467 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6455 -1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.2412 -3.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3477 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4543 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8846 -1.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9911 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6674 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2371 1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1305 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7002 0.5155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1522 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2483 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2699 0.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0538 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4841 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8079 4.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8366 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2669 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3734 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8037 -0.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9103 -1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3406 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4471 -1.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.3725 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5570 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7414 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1307 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3152 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1104 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7211 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5366 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1474 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7130 2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5817 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7581 1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5736 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8157 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0001 0.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3894 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5739 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9631 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1476 -0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5369 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1106 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -4.1792 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1792 -2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1792 -2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6005 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -3.5636 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0983 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6436 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6542 0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1194 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1300 1.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1783 0.1956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4993 1.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1426 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2869 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7416 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2069 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2175 1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7628 -0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2975 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8428 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3881 -3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8124 -3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5985 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3846 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8840 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6701 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9568 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4574 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6713 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1719 0.4397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2139 1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1299 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3275 0.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0409 1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 1.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 3.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1136 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6130 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3991 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8985 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6119 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8258 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3264 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5344 0.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8861 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -2.1577 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8362 -0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9443 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3739 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4820 1.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4066 0.0412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8607 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0476 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0230 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3445 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7741 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8822 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5607 -0.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1311 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8096 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4881 -3.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.5985 -3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8324 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0663 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4663 0.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7002 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1339 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9000 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.0066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0383 1.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0383 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9001 -0.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1340 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5341 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7679 -4.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0663 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4664 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6327 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3988 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9987 2.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8325 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9739 -0.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -3.7498 -3.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9848 -1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2199 -0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6204 0.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8554 1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6899 2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2894 2.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0544 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6539 0.3319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1167 1.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1911 -1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2534 -0.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0184 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3821 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6172 -3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0177 -4.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9121 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3126 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4781 1.1460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8786 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0441 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4446 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6101 1.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.8563 -2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0566 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2569 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6361 -1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8364 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6576 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2784 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0780 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6988 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2885 2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1091 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3196 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1193 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2599 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4603 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8395 0.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0398 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4190 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6193 -0.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1989 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5781 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7784 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.1583 -3.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4110 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6637 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0705 0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3232 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1691 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7623 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5096 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1028 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5823 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3041 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5568 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9636 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2163 -3.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4582 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8650 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0191 1.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4260 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5801 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9869 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.1583 -3.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4110 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6637 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0705 0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3232 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1691 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7623 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5096 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1028 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5823 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3041 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5568 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9636 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2163 -3.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4582 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8650 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0191 1.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4260 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5801 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9869 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.6499 -3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4212 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1926 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6924 -0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7352 1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4641 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 -1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8066 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5780 -2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7638 1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.1686 -2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 -1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 -1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9530 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.0476 -3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8486 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6495 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1483 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9493 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2515 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7527 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9517 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4529 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5124 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3933 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0460 0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7438 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2426 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9405 3.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8469 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3457 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1467 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6455 -1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6686 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -3.8429 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2267 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 3 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7714 2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 0 + 2 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.1326 -3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2257 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3189 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7550 -1.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8482 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5053 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9761 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5400 0.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9732 2.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1068 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8961 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2390 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6751 3.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1458 3.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9893 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6464 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7396 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1757 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5186 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4254 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8779 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3673 1.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.1504 -3.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6558 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1611 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6369 -0.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1422 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1718 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6960 1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1907 0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7149 0.0701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4464 1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9834 -1.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7609 -0.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2662 -1.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7420 -1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2473 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7231 -3.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7313 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2071 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1775 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6721 3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1964 3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2259 2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5344 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8861 1.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 2.3979 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9631 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1332 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6245 -1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7208 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2518 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9133 1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3822 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0526 1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4785 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8103 -0.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2477 -2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2451 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3413 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7761 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1146 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0184 1.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5836 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4874 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3911 3.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 1 0 + 7 9 2 0 + 5 10 1 0 + 10 11 2 0 + 10 12 1 0 + 4 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 4.1485 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2772 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6358 1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0474 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1761 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9462 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5876 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4589 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6423 -1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0009 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6366 -2.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3595 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5894 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9480 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0767 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8469 1.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4882 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2584 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0285 2.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5347 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6635 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7646 -0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 1 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 2 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 2.3979 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9631 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1332 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6245 -1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7208 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2518 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9133 1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3822 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0526 1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4785 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8103 -0.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2477 -2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2451 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3413 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7761 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1146 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0184 1.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5836 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4874 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3911 3.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 1 0 + 7 9 2 0 + 5 10 1 0 + 10 11 2 0 + 10 12 1 0 + 4 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 4.1485 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2772 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6358 1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0474 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1761 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9462 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5876 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4589 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6423 -1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0009 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6366 -2.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3595 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5894 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9480 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0767 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8469 1.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4882 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2584 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0285 2.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5347 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6635 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7646 -0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 2.2823 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8462 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2470 -3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5032 -1.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5964 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0325 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1257 0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5618 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6549 1.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2535 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1826 1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3466 2.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9329 -0.7215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3660 -2.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4997 0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3690 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4621 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8982 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2412 0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1480 1.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7119 1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6187 2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5256 3.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 5 10 1 0 + 10 11 2 0 + 10 12 1 0 + 4 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 6.2876 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8349 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8470 -0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3701 -1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9174 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4526 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4405 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0243 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0365 -1.2174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5013 -0.8943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8243 -2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1783 0.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9661 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9782 -1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4430 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8957 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8836 1.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4187 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4066 1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3945 3.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9296 1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4769 2.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3944 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -3.3915 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9182 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9372 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5360 -2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4295 -3.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4260 0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4070 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9148 2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8802 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8612 2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0472 0.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2350 1.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3294 -0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5204 0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0127 2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4859 2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4669 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9746 -0.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5014 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0092 -1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5170 -3.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 6 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.7189 2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7702 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 1.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3410 -0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8729 -1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8604 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0883 -0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5688 -0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8094 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3282 0.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0494 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9981 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4787 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0106 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0619 1.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5813 0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6327 2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6840 3.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3021 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3535 -1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7827 -0.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 2 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 6 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 6 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 2 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.9665 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9309 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8952 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1761 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1405 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5431 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5787 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2979 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5172 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0785 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0170 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2994 0.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5803 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8968 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1776 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4941 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5298 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9324 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0527 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2282 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3692 -2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.6267 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1043 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4562 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6950 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5820 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2301 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9913 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6394 1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2894 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9895 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2876 1.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0488 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1618 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3031 1.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5419 0.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8938 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1326 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0196 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2584 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6103 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7233 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4845 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.4630 -3.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4457 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4285 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9012 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8840 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3940 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9212 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9384 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4657 0.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7501 2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1812 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0071 1.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4972 2.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9899 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4998 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4627 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9527 1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4454 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9182 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.5442 -3.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6463 -2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7485 -0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1807 -1.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2829 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9528 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5205 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4184 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9861 0.9104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4319 2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5404 -0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4461 1.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5483 0.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9805 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3106 2.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0826 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7525 -1.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5149 0.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6170 -0.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.8771 1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7545 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6319 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2090 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9088 1.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0864 -1.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3866 -2.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3365 -0.8768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8113 -2.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1383 0.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7594 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8820 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3049 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6051 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4825 1.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0596 1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9370 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1856 3.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 7.1517 0.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6852 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2186 0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2126 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6731 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7460 -0.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7400 -1.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7266 -0.8036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0415 -2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4116 0.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1931 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1991 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6657 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1263 0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1203 1.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6537 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6477 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6417 3.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.7351 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3209 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1807 -0.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7665 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4925 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6263 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2122 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9381 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0720 -1.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3460 -2.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3422 -0.9032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8423 -2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8421 0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7564 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8966 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3107 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5848 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4446 1.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0304 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8902 2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7501 3.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 8.2362 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1316 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7004 0.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5958 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9224 -1.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1647 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0601 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3866 -2.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6289 -0.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4757 -1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9069 -0.8278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3561 -2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4576 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3380 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4426 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8738 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2003 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0957 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6646 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5599 2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4553 3.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.0322 -3.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1122 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1921 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6336 -1.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7135 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3519 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9104 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8305 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3889 0.8234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8037 2.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9742 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0526 1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4142 2.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1325 0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7709 -1.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5740 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6540 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0955 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4571 1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1754 -1.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6169 -0.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.3013 -3.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4640 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6266 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0287 -1.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1913 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9519 0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5497 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3871 0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9850 0.8999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5180 2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4520 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5829 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5798 0.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9819 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2214 2.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1445 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5466 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7093 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4698 -1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1114 0.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2740 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.7899 -3.0796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9268 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0638 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4796 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6165 -0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3376 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9218 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7849 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3690 0.8466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8644 2.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8736 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9532 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6743 2.8158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1837 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0952 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5996 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7365 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1524 0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2893 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7051 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9840 1.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8421 -1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2579 -0.5904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.1940 -3.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3911 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5883 -1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9695 -1.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1667 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9826 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6013 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4041 0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0229 0.8668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6077 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4380 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6416 1.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4444 0.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9368 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1210 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1340 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5153 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7124 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0937 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2908 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1067 -1.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6721 0.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8693 -0.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 9.5855 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1823 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0216 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6184 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4576 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0545 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8937 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4906 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2481 1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6702 -1.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4277 -2.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0734 -0.8578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6035 -2.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5432 0.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4765 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6373 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0405 -0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2829 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1222 1.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7190 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5583 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3975 3.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 10.1664 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9943 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5976 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4255 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0288 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8567 -0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4600 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2879 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5124 -2.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1088 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2809 -1.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6776 -0.8537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2247 -2.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1305 0.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0743 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2464 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6431 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8676 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6955 1.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2988 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1267 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9546 3.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.1488 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2779 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4070 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8268 -1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9559 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6653 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2456 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1164 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6967 0.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1808 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2126 -0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2770 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0136 2.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8521 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5615 -1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2719 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4010 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8207 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1113 1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9498 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6593 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3696 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 18 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.7262 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8602 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9943 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4116 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5456 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2623 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8450 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2937 0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7848 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8025 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8764 1.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2577 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6750 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9582 2.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8090 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2263 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3603 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0770 -2.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7776 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0609 1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9116 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 1 + 18 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.0241 -2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1197 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2152 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6503 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7459 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4064 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9713 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8757 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4407 1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0041 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0056 1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0900 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5251 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0557 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3952 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1513 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5864 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7505 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6846 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8461 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1342 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8829 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3698 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2936 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8571 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.3611 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 -0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 -2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 -0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 -2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3135 3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8021 -3.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6629 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5238 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0180 -1.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8788 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2454 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7511 1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8903 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3961 0.6144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5274 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2648 -0.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0982 0.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7316 2.1054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9590 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3255 -1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4532 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3140 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8083 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4417 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9359 0.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5809 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0866 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2258 2.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.2727 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4860 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6993 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0697 -1.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2830 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1258 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7553 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5421 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1716 0.9502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7813 2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5618 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8011 1.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4122 0.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7827 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9399 2.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9960 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8388 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0520 -1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4225 -1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6358 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5797 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3665 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5237 2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5375 2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.5085 -3.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3263 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1441 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6420 -0.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4598 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7797 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2818 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4640 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9661 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0456 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8866 -0.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5318 0.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3496 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6695 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4873 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9852 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6653 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8475 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5276 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7098 2.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0255 1.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7055 2.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5375 2.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 2.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.0324 -3.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8557 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6789 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1764 -0.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9997 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3254 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8278 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0046 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 0.6489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5930 2.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4211 -0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0095 0.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6648 2.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8137 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1394 -1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3112 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1345 -1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6320 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3063 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8038 -0.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4831 0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1574 2.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9855 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 23 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2932 0.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5679 -2.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8290 0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 23 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 0.4100 -2.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0189 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4479 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5575 -2.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9864 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3058 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1962 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7673 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6577 1.2407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6671 2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6483 0.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 2.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8808 1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2002 0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6291 -0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9485 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8389 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3774 -2.0498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6968 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7387 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4193 2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9904 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6710 4.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 15 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.3172 -2.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6840 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0508 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2694 -2.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6361 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7843 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5657 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1989 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9804 1.0814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8550 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1057 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7618 1.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6050 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7532 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1200 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3386 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7053 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9239 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8535 -2.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2203 -2.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1904 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8236 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6754 3.7054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 16 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.7659 -3.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8460 -2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4121 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8981 -1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4642 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5443 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0583 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1384 2.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7044 3.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3477 2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2676 3.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9138 0.9006 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4753 0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3028 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4799 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5599 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1260 -3.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6121 -3.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5320 -2.0819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9659 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8858 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8057 1.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4922 -0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 7 23 2 0 + 23 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -6.3343 -3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9485 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7528 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9428 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7471 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3613 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1712 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7854 1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5897 3.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 0.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7904 1.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9805 0.3314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0674 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8936 1.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1706 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9748 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1649 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5507 -2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7464 -0.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5564 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7521 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9478 2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3670 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 7 23 2 0 + 23 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.7421 -3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3741 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8721 -0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6881 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0061 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5081 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6921 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1941 0.6478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2715 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1167 -0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3039 0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9859 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1199 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4379 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6179 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4339 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9319 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6139 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7979 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4799 2.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2999 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6227 0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1598 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -4.6628 -2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8115 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4554 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6041 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1089 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2575 2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9014 3.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2377 2.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0890 3.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8816 0.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4732 0.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2363 1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5255 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6741 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3180 -3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8132 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6646 -2.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0207 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8720 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7233 1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4650 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3163 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 22 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.3980 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0676 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0023 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6718 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4066 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0762 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0109 2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8110 0.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5194 1.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7846 0.2635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9787 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5904 1.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0497 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9844 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2496 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5800 -2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6453 -0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4455 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5108 3.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4720 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8024 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 22 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0325 0.2941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9233 -1.8425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.1773 -2.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5603 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9433 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1378 -2.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5208 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7093 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5148 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1318 0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9373 1.1979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8446 2.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0300 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7428 2.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6402 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2117 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4062 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7891 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9836 0.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9776 -1.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3606 -2.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2177 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8347 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 16 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -6.1657 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6995 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6923 -0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1515 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1444 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6781 1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6710 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1302 3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7952 2.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8024 3.2512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2544 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1736 0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6824 1.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7135 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7064 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1656 -3.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6318 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6389 -2.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1798 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1869 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1940 1.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2190 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2261 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 22 1 0 + 22 23 2 0 + 23 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -8.2977 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0461 -1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7043 -0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6143 0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2726 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0209 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6792 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5892 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4275 0.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9142 1.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1659 0.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3392 -0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9925 1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4175 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3275 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5792 -2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9209 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0109 -0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7592 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8493 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9393 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1110 -0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4527 -1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 22 1 0 + 22 23 2 0 + 23 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0325 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9233 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8742 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9738 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8742 0.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9738 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8742 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9738 1.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.9696 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8757 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7818 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2701 -1.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1762 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5940 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1057 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7113 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8983 2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5243 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7770 0.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3592 2.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6831 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1009 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1714 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8949 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3681 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5551 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1975 -1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5890 -2.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7622 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9354 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3314 -1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5046 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2818 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8858 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7126 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3165 0.9658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8652 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7678 -0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0795 1.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2527 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6488 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8716 2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8220 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2677 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0947 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1600 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7554 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8570 -3.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7594 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6619 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1507 -1.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0532 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4667 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9779 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0754 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5866 0.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7690 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4041 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9023 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4887 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5863 3.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9776 2.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5641 3.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8047 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2183 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1207 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6096 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1960 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2936 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8829 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3698 1.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2936 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8571 -0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1342 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.2792 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2782 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2771 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3953 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1611 -0.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7356 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4272 1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6185 -1.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9268 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8070 -0.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2739 -2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3401 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2325 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3496 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7751 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0834 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9663 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5408 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4237 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3066 3.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1255 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6669 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1759 -0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.1607 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7065 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6609 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2067 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7981 1.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1611 -1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5697 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2931 -0.8192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6609 -2.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0746 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7473 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7929 -1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2472 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6558 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6102 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1560 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1103 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0647 3.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2759 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5970 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7646 -0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8358 -3.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8635 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8912 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3513 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3790 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9466 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4865 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4588 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9987 0.8060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3424 2.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6550 -0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5386 1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1062 2.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4891 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0567 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9492 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9768 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4369 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4646 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9247 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3571 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3294 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8693 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.7214 -2.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9526 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1839 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5415 -1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7728 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6465 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2889 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0576 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7000 0.9154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3380 2.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0621 -0.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3424 1.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1112 0.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2464 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3727 2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4777 0.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8353 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0665 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9402 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1715 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5291 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6554 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4241 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 -0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1342 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.9628 1.3473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8610 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7592 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3268 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2250 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5556 -2.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2074 -0.8158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6527 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2379 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6398 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7416 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1740 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5046 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4027 1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9704 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8685 2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2333 3.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.3647 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9565 -0.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1517 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1739 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6999 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7221 -0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2184 -2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2481 -0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0299 -2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5261 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2259 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2036 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6777 -1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1739 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1962 1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7221 0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7444 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2334 3.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.2334 -3.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7444 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7221 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1962 -1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1739 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6777 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2036 1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2259 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2481 0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0299 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5261 -0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7221 0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2184 2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6999 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1739 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1517 -1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.4945 0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9984 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1570 -0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 -2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6609 -0.5686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5531 -2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7686 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8353 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6766 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1728 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8275 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9861 0.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4900 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6486 2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1927 3.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + -3.2615 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5213 0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2810 1.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0213 0.4563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0325 1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0101 -1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4787 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2189 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7189 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4786 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7383 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2384 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4981 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2421 -3.4351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.1927 -3.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6486 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4900 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9861 -0.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8275 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1728 1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6766 1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8353 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6609 0.5686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5531 2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7686 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1570 0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9984 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4945 -0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.0249 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7054 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9589 -2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2991 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3860 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1326 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7923 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5388 1.0376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3628 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7149 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2854 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3723 3.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0549 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1417 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4820 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7354 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0757 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3292 -0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1626 -2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6486 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3083 2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4132 -0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0701 -1.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.0956 -3.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9651 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8345 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3278 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1972 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5734 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0801 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2107 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7174 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8592 2.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5756 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7759 0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3997 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8930 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5168 3.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7624 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6453 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0215 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8910 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3842 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1386 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 12 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.5442 -3.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9972 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4502 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9150 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3680 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3561 2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8912 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9734 0.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6507 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2961 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4915 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5034 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9683 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4213 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8861 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8980 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4451 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9802 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9445 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4093 -1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0674 -2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9447 0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 -0.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.9665 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9309 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8952 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1761 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1405 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5431 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5787 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2979 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5172 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0785 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0170 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2994 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5803 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8968 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1776 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4941 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5298 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9324 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0527 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2282 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3692 -2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.6267 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1043 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4562 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6950 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5820 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2301 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9913 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6394 1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2894 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9895 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2876 1.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0488 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1618 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3031 1.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5419 0.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8938 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1326 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0196 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2584 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6103 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7233 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4845 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.6569 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5995 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1494 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0920 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4847 -1.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6419 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2493 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5845 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9772 -2.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8656 -0.7787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2493 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4818 0.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3156 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3730 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8231 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2158 0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1584 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7083 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6509 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5935 3.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.8403 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4602 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2612 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8812 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6821 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -1.2559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2857 -2.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1102 0.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0780 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2770 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6571 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8381 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6390 1.4087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2590 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0599 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1391 2.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7002 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3201 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8992 1.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7182 2.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.4630 -3.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4457 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4285 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9012 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8840 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3940 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9212 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9384 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4657 0.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7501 2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1812 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0071 1.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4972 2.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9899 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4998 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4627 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9527 1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4454 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9182 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.6581 -2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6118 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8818 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2081 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4780 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4217 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8254 0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4991 1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1998 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2015 -0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8272 1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0971 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4234 1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6934 1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0408 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3107 -1.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2543 -2.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.1488 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2779 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4070 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8268 -1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9559 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6653 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2456 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1164 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6967 0.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1808 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2126 -0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2770 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0136 2.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8521 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5615 -1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2719 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4010 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8207 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1113 1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9498 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6593 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3696 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -1.0241 -2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1197 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2152 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6503 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7459 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4064 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9713 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8757 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4407 1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0041 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0056 1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0900 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5251 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0557 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3952 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1513 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5864 -0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7505 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6846 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8461 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.8031 -3.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8908 -2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9786 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4169 -1.4360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5047 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1541 1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7158 1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6280 0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1896 0.8737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6153 2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7640 -0.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2487 1.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5993 2.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3365 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9859 -1.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8626 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5120 -1.7992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3009 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6515 1.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3887 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.3508 -2.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5228 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6949 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0916 -1.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2636 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0389 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6422 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4701 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0734 1.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6204 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5265 -0.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3233 1.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4953 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8921 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0641 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8394 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4608 0.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6329 0.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1261 -1.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4427 -1.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 2.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1342 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.3606 0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2099 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0592 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6505 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1351 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1659 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7582 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9089 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3175 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5755 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4248 1.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0161 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1346 1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2853 2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.4183 3.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3191 2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2198 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5541 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4549 -1.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9786 -0.9931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4203 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5370 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4121 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5114 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9449 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2792 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1799 1.3525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7464 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6472 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5479 2.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9876 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0869 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1861 1.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3219 -2.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6562 -3.7803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 2 3 + 17 18 1 0 + 18 19 3 0 + 17 20 1 0 + 20 21 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.0371 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4710 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9315 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9580 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4184 -1.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8524 0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8259 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3654 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3389 1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8784 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1481 2.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4445 0.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0160 -0.2380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3581 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6739 -1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4764 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9104 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3708 -2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3974 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9634 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5030 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0690 1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6351 3.3853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 3 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 4.1853 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4410 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6966 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9190 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9629 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4453 -0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4057 -1.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9672 -0.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4496 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4100 -3.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0284 -2.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9889 -1.3028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1411 -2.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8367 -0.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9493 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4274 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3878 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8702 2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3921 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4317 1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9536 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5244 1.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 3 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8739 -3.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9199 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9659 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4200 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4660 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6038 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5578 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1037 0.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4720 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7354 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3504 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3963 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9882 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8504 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2352 1.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9606 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3112 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5517 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4415 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0909 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8739 -3.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9199 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9659 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4200 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4660 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6038 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5578 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1037 0.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4720 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7354 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3504 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3963 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9882 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8504 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2352 1.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9606 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3112 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5517 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4415 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0909 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 2 3 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6092 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1393 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6694 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1934 1.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6755 -1.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2056 -0.8704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0934 -2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5046 0.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2643 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2582 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7281 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2041 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2101 1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7403 0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7463 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2476 3.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.7243 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6512 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2070 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1339 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5050 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6897 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3186 1.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6165 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8277 -0.9039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2330 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4224 0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2719 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3450 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7892 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1603 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0872 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6430 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4967 3.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 -0.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.5528 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8389 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6244 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1238 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9105 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6960 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1955 1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4111 0.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6972 1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6256 -0.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8739 -0.5947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9152 -2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8325 0.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3733 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1588 -1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6583 -1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3722 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5866 0.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0872 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3017 2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5161 3.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.9827 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0692 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5821 1.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6687 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7295 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3032 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1816 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6079 1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2682 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2190 -0.7752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4151 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0228 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7061 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6195 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1066 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6803 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7669 1.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2798 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3664 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4530 3.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.9827 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0692 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5821 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6687 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 -1.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7295 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3032 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1816 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6079 1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2682 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2190 -0.7752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4151 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0228 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7061 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6195 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1066 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6803 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7669 1.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2798 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3664 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4530 3.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0224 0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 7.7518 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3397 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1955 -0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7834 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5155 1.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6391 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2271 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9592 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0828 -1.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3293 -1.0416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8352 -2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8233 0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7413 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8856 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2977 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5655 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4213 1.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0092 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8650 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7207 2.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.7498 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5991 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1904 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9326 1.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0397 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6310 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3732 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4802 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9284 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4439 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4128 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3370 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4878 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8964 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1542 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0034 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5948 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4440 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2932 2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5842 -1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.4325 -2.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5523 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6721 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0963 -1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2161 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9117 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4875 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9435 0.9864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4142 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4727 -0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5192 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6005 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2961 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0248 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1446 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5688 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6886 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1128 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2326 -1.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4172 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8449 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8202 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0872 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3543 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6831 -1.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9502 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8885 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5597 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2926 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9638 1.1044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6598 2.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2679 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6350 1.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6320 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5703 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9608 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2279 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1662 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4333 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7621 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0292 -1.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8238 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5567 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9447 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 -0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 -1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -6.1319 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6345 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4608 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2881 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1973 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7379 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3081 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7082 -1.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7513 -0.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0977 -2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4049 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2107 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2404 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6999 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1296 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0999 1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6405 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6108 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5811 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -6.1319 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6345 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4608 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2881 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1973 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7379 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3081 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7082 -1.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7513 -0.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0977 -2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4049 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2107 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2404 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6999 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1296 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0999 1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6405 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6108 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5811 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 6 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 15 13 1 6 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.0104 -3.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8587 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7070 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2025 -0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0508 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4036 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9081 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0598 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5643 0.6717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6804 2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4482 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9312 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7795 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1323 -1.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2750 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4204 1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2001 2.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7860 1.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7200 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6490 -1.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 15 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.0382 -3.2631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9411 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8440 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3328 -1.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2357 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6498 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1610 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2581 0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7693 0.6964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9523 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 -0.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7195 0.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6224 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0365 -1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1112 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9282 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1260 2.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5473 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2942 -1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7830 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6000 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 15 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2224 3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.7069 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0265 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4556 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7752 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6658 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2368 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9171 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4881 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1685 -1.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3787 0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0503 0.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5943 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5063 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4793 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7989 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2279 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3373 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0177 0.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5887 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2691 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9494 3.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.5858 -4.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3132 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5408 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2682 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7680 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4954 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7230 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2232 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4958 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9960 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2237 2.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2687 -0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2311 -0.4732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2571 1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2051 -1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7309 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9581 -1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7304 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0031 0.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5033 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7759 2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0485 3.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 9 4 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.7478 -3.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6166 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4854 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9787 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8475 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2229 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7296 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3674 0.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5084 2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2264 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1259 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9947 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3701 -1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4881 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3569 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4748 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9682 0.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6060 1.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1127 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2439 2.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.0698 -3.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9603 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8507 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3413 -0.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2317 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6316 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1409 1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2505 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7599 0.7683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9275 2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5923 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2693 0.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6211 -0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0210 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1118 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0022 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4928 -1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3832 -2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0930 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5836 0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2025 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8027 2.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7119 1.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 23 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8344 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6626 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9935 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3372 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 2 0 + 21 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.1925 -3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9382 -1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6838 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1838 -0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9294 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1750 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6750 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9294 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4294 0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4244 2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4345 -0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0706 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8162 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0618 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3162 -0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0618 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5618 -1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3162 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5705 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3249 1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8249 1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0706 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 19 22 2 0 + 8 3 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -6.8249 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5705 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3162 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5618 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0618 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3162 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8162 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0618 1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0706 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4294 -0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4345 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4244 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9294 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6750 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9294 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1838 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6838 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9382 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1925 3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 2 0 + 22 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -8.7059 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2213 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2936 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8089 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2520 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7674 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8396 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3550 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2019 1.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5727 -1.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0574 -0.7876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8433 0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2715 -2.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5420 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4697 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9544 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5113 -0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5836 1.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0989 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1712 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2435 3.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3966 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8812 -1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 1 0 + 22 23 2 0 + 23 4 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.6124 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6947 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2083 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6397 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1533 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2355 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7491 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1805 1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1687 -0.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6551 -0.7885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4535 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8567 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1415 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0592 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5456 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1143 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1965 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7101 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7923 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8745 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8041 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2905 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5968 -0.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8891 -1.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2159 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7136 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8967 0.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 19 23 2 0 + 8 3 1 0 + 23 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3899 -1.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 0.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.1319 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0995 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0670 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5435 -1.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5110 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0021 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5257 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5581 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0817 0.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3465 2.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1831 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3947 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3623 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8534 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8387 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9850 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2498 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 15 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 6 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 -0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5842 -1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.3081 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3267 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3452 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4610 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1923 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7752 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4924 0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6408 -1.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7763 -1.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2679 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2847 0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1934 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3278 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7449 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0277 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8934 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4762 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3419 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2075 2.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8449 -0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 -0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9447 0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.0675 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2253 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3832 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2430 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8288 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5548 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3114 -1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7255 -1.1004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2256 -2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2254 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1397 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2799 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6941 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9681 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8279 1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4137 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2735 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1333 2.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1451 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6450 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3831 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6212 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1213 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 3 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 3 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8779 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3673 1.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6337 1.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 9 12 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6445 1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5355 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7464 -2.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9972 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6771 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 2.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8881 -1.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5410 -1.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9966 -2.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0855 0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9702 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0793 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5084 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8285 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7194 1.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2903 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1812 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0721 2.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 0 + 5 6 1 0 + 6 7 3 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 2.0224 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 3 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.7498 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5991 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1904 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9326 1.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0397 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6310 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3732 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4802 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9284 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4439 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4128 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3370 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4878 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8964 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1542 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0034 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5948 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4440 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2932 2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -7.5023 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0138 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1091 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6206 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0368 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7158 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2273 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3226 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6435 0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8450 0.4979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6597 1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0303 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3335 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9173 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4058 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3105 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7267 -0.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2382 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6544 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0706 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 2.5820 -2.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0193 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4566 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3795 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4728 1.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8168 2.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6289 -1.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5537 -0.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4765 -1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3692 0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7362 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5283 1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7108 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1013 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3092 0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1266 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3346 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5425 -3.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4098 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6923 0.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5923 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 2 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.7286 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2311 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7336 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3170 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1452 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8054 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4798 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1310 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4655 -2.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7884 -1.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6116 -2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0347 -0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0424 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3823 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6362 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5503 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2105 1.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9565 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6167 1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7232 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.5158 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 13 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.2870 -2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4117 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5363 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1536 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6298 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4808 1.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1936 -1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1736 -1.1674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7908 -2.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4437 0.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5407 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7588 -1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1259 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2749 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0568 1.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6897 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4716 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7465 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.0909 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1762 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2614 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8335 1.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9874 -1.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3992 -1.1468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9714 -2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1729 0.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7858 -0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9746 -1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3612 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5590 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3702 1.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9836 0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7948 1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3939 2.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3650 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7516 -0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1671 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 2 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5158 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8302 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6642 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4982 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4418 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5546 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3322 -1.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0680 -1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6060 -2.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4700 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4682 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6342 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0344 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2686 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1026 1.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7024 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5364 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6296 2.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.2597 -1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3022 -0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3448 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1475 -1.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2590 -1.0585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7802 -2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2623 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6655 -0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8202 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2267 -0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4785 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3238 1.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9173 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7627 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3920 2.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4569 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8634 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2051 1.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.1461 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3773 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6086 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0893 -1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2205 -1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9516 -2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4894 0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5303 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8183 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1281 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1498 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8618 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5520 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2640 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0240 2.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6654 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6436 1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9316 1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2414 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2632 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9751 -1.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4271 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.8752 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4277 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3633 -0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7464 -2.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9158 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8514 -1.4429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5961 -1.0495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9895 -2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2027 0.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0436 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1081 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5555 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9386 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8742 1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4267 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3622 1.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2978 2.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5328 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0853 1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5972 2.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8131 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.3334 2.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8772 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4116 1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9555 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9649 -1.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4899 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0337 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0431 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4319 -2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4413 -1.3113 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5509 -2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3318 -0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4508 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9164 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9258 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4696 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0040 2.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9946 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5290 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9366 1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.7003 -2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6827 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6651 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1380 -0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1204 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6299 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1571 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1747 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7018 0.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9858 2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4178 -0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7711 1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7535 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2263 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7168 1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 2.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1897 2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2630 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2454 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7550 -3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7183 -2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.1952 -2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2108 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2263 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6901 -0.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7057 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2574 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7936 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7781 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3143 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6418 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9868 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 1.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1651 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7168 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7324 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1962 -1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2841 -3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6289 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5409 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5565 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1082 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6444 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.7223 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3766 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1299 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2290 2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7842 0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6851 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9318 -2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3394 -2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9073 -1.2850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7415 -2.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0731 -0.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1540 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4997 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7464 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6473 1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3015 1.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0549 1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7091 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6366 2.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.1897 -2.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7168 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 -2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2263 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7535 -0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2630 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2454 2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7550 3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7183 2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7711 -1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7018 -0.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9858 -2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4178 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1747 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1571 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6299 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1204 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1380 0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6651 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6827 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7003 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 0.7801 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1477 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5154 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9587 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0342 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4775 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8452 -1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5530 0.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4398 -1.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0034 -1.0660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4121 -2.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5947 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4467 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5222 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9655 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3331 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2576 1.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8143 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7388 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6632 2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.1782 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0891 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4378 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8756 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9647 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4025 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7512 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4916 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3487 -1.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0891 -1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5166 -2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6616 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5269 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6160 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0538 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4025 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3134 1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8756 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7865 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6973 2.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.1799 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7287 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6744 2.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3319 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8808 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4840 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5384 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0328 -2.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0215 -1.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0885 -2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0454 -0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0759 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5271 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5814 0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1846 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7335 2.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6791 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2279 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2232 1.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.3672 2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8404 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7933 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3607 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8339 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3542 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8274 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7802 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 -2.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6052 -1.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 -0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0378 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9907 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4638 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9841 2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0313 1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5516 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9281 1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 8.5861 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4270 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0229 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8638 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4597 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3006 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8965 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2626 -1.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6667 -1.1398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1944 -2.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1389 0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0708 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2298 -1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6339 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8790 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7199 1.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3158 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1567 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9976 2.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6515 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7526 1.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8106 1.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 7 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.0745 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5941 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0912 1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7598 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2569 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9254 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4226 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2512 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5827 0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0855 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2345 0.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7317 0.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6393 1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8241 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2288 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8974 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3945 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2231 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5546 -0.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0575 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3889 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7204 -3.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 2 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 10 5 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.7416 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4784 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1463 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0773 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3404 1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2714 2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8831 -1.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4491 -1.2303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2404 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7812 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0444 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3766 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4456 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1824 1.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8502 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5871 1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6761 2.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6794 -0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 1.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.0263 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0282 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4959 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4979 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9656 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9676 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5018 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0341 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0321 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5625 0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9052 0.3806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2148 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5956 1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3729 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8387 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3064 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3083 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8426 -0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3749 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9091 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4434 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 2 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 9 4 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9943 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.2890 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8264 -1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8069 -2.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3833 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4028 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9596 2.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4970 2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0149 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0046 0.7361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0957 -0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1049 1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0241 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5810 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6005 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0631 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5062 -1.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4867 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9298 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3730 2.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9207 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 21 2 0 + 21 4 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0781 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 12 7 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 12 7 1 0 + 24 15 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.3662 -2.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2358 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1054 -0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5986 -0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4682 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8445 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3512 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4817 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9884 0.9585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1304 2.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8464 -0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5049 1.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3744 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7507 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7425 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6203 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6306 1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0946 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2193 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2366 -0.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 -1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 21 22 1 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.6277 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5256 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0933 0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9912 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3214 -2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5590 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2288 1.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3309 2.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4569 -1.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9754 -0.9889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4210 -2.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5297 0.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4076 -0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5097 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9420 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2722 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1701 1.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7378 0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6357 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5336 2.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.6127 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4809 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9744 -1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8426 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2175 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7241 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8558 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3624 0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7373 1.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7562 1.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4941 -0.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9993 -0.7957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1397 -2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4927 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3610 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8544 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4796 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6113 0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1179 0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2496 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3813 3.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 7 2 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -6.4484 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3380 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6561 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5457 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1171 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7990 0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3704 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0523 -1.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3762 -2.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2600 0.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1685 0.1838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7111 -1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6260 1.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9152 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3438 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4542 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1361 0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7075 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3894 2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0713 3.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9094 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 22 2 0 + 22 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6694 -3.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5199 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3703 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8656 -0.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7161 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0713 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5760 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7255 0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2302 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3490 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1115 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2651 0.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1155 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4707 -1.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3212 -2.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6108 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4613 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9566 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6014 0.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7509 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3957 2.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2556 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.2920 -2.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3439 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3957 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8478 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8996 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4994 1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0474 1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9955 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5435 1.0640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9197 2.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1673 -0.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0914 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9604 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5602 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6121 -2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0641 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4643 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9164 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9682 -1.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3166 1.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7686 1.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4125 0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 17 22 2 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -7.5570 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1407 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0046 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2847 1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1485 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7323 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4522 0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7559 -1.7701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6603 -2.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1002 0.6829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5164 0.1886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0222 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0107 1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9326 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2127 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6290 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7651 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4850 0.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0688 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7887 2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5086 3.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5884 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 7 23 2 0 + 23 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.1393 -0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6788 -0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6525 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1920 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7578 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2973 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8631 2.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5975 2.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2709 -0.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1896 -0.1461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8477 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5315 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6501 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0843 1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5448 1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5712 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1370 -0.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6764 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2422 -2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8080 -3.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7841 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2446 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 22 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.5872 -3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5016 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4160 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9029 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8173 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2447 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7578 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8434 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3564 0.8922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5538 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1591 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1305 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0449 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4723 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3867 -2.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5319 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9332 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5058 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9928 0.6898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5914 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1045 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.3669 -2.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7136 -1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0603 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3057 -1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6524 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7536 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5082 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1615 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9160 1.2030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7519 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0801 -0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6705 2.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6762 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7774 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1240 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3695 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7162 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8174 -2.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9617 0.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3084 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2683 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9216 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 16 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.7727 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.7727 -0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.2456 2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1907 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1358 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4065 -1.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6897 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3916 -0.8316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6917 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8947 -0.6669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6043 -0.6119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6593 -2.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5494 0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1033 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9004 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3994 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1013 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3043 0.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8053 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0082 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2111 3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.5977 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4559 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3142 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9492 0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5731 -1.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9626 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0932 -0.8287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4000 -0.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5418 -2.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2583 0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8933 -0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7627 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2560 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8799 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0105 0.9606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5172 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6478 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7784 3.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 -0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -7.1243 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6246 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8484 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3487 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5725 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2959 -2.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7956 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0728 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3493 0.5776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1504 0.6080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1199 2.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1808 -0.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6501 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3736 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8733 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6495 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9260 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4263 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7028 -1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9793 -3.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.2335 -3.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2109 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1883 -1.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6624 -1.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6397 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1430 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6689 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6915 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2174 0.6746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4949 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9399 -0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7433 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2341 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7082 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2049 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6790 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1758 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6499 3.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6855 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1597 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1370 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6111 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5885 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 14 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.4082 -3.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5484 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6887 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1028 -1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2430 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9691 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5549 1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4147 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0006 0.8559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5007 2.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5004 -0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5864 1.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4462 0.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9680 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1082 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5224 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7963 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2105 2.3819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6626 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0768 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2170 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6311 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7713 -1.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.2306 -2.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4440 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6574 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0278 -1.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2412 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0842 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7138 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5004 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1300 1.0180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7399 2.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5201 -0.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7596 1.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5462 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8242 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0376 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4080 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6214 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4644 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6778 -2.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9918 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2052 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5756 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7890 -0.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -3.4374 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6166 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1130 0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9508 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4472 1.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2823 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6237 0.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8727 0.5401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7693 2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9762 -0.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3692 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0278 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5242 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3620 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7034 -0.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2070 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5483 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8897 -3.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.1843 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1785 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6394 -0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1061 -1.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7119 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7061 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2395 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2337 -1.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -0.8544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5475 -2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9183 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6995 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7053 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1719 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6328 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6271 1.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1605 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1547 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1490 3.1134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.7852 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2909 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6572 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5178 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3024 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1919 -0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3229 -2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0609 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6862 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5467 -1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0410 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6747 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8141 0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3199 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4593 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5987 3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.0023 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0945 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6064 1.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6986 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2106 0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3027 -0.8897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1853 -0.7005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3745 -2.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9961 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6733 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5812 -1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0692 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6494 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7415 1.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2535 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3457 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4378 3.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2788 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7668 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3470 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 1 0 + 19 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.7357 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2497 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3298 0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8438 0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9239 -0.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5622 -0.7241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7664 -2.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3579 0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9681 -1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4541 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0202 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1004 1.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6143 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6944 2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7745 3.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8959 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3820 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 3 17 1 0 + 17 18 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.8896 -3.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9136 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9376 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3989 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4229 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9856 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5244 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5004 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0391 0.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3779 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7004 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4221 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4461 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9073 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3446 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9313 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3926 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8298 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4166 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6227 0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1598 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.1017 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9607 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8196 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4059 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2648 -1.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1489 -0.9809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6502 -2.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3524 0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5626 -0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7037 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1174 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3901 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2491 1.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8354 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6943 1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4467 2.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.1035 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5665 -1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6904 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3920 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8458 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 -0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1226 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5449 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0910 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.4014 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4094 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4175 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5346 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8626 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7374 -1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 -0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 -2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1059 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6527 -1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9492 0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4024 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1520 2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.2995 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9390 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7116 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3512 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1238 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7633 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4640 -1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8245 -1.1306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4563 -2.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1927 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1850 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4123 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7728 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9059 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6785 1.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3181 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0907 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8633 2.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2181 0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4454 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3123 3.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 4 19 1 0 + 19 20 1 0 + 20 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.3647 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9565 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.6081 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7236 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1735 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2313 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8391 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3314 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8815 0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2658 2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4972 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5685 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0762 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5839 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9761 1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6417 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.5970 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9225 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2480 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3867 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8370 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4582 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4442 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9800 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0340 -1.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4983 -0.8646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8238 -2.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1728 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9626 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9766 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4408 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8911 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8771 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4128 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3988 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3848 3.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 7.6151 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5877 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1275 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1002 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6126 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1524 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8749 -1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3351 -0.8462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6784 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9919 0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7953 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8227 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2829 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7157 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6884 1.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2282 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2008 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1735 3.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5330 -1.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9932 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4261 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 4 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.7465 -2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9099 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0734 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4750 -1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6384 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4002 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9985 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8351 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4334 0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9676 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0318 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1317 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5333 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6968 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0984 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2619 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0236 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6635 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.4203 -2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5392 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6581 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0828 -1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2017 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8960 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4714 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3525 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9279 0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3974 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4583 -0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5032 1.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6157 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0403 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1593 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5839 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7028 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1274 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4331 1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2464 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.6908 -2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 -1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6487 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4543 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0690 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8781 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4928 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0681 2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9175 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1075 1.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0833 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4686 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6595 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2356 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6209 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8118 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6174 -1.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1971 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.3487 -2.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5069 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6652 -1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0697 -1.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2279 -0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9816 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5770 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4188 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0142 0.9512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5407 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4878 -0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6096 1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4514 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9532 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1114 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5160 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6742 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0787 0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2370 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6415 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8879 1.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7998 -1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 11.7784 0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5781 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1989 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6193 0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4190 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0398 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8395 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4603 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2599 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1193 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3196 -1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6988 -0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2885 -2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1091 0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0780 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2784 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6576 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8364 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6361 1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2569 1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0566 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8563 2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.8563 -2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0566 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2569 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6361 -1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8364 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6576 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2784 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0780 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6988 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2885 2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1091 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3196 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1193 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2599 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4603 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8395 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0398 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4190 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6193 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1989 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5781 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7784 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 11.1106 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7214 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5369 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1476 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9631 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5739 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3894 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0001 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8157 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5736 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7581 -1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1474 -0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7130 -2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5817 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5366 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7211 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1104 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3152 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1307 1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7414 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5570 2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3725 2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -2.3725 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5570 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7414 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1307 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3152 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1104 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7211 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5366 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1474 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7130 2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5817 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7581 1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5736 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8157 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0001 0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3894 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5739 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9631 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1476 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5369 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1106 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 10.2455 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 -1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 -0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 -2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8604 2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 9.5757 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1706 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0133 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6082 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4510 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0459 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8886 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4835 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0789 -0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6040 -2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5538 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4840 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6413 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0464 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2942 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1369 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7318 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5745 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4173 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.4173 -2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5745 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7318 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1369 -1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2942 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0464 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6413 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4840 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0789 0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6040 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5538 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4835 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8886 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0459 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4510 0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6082 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0133 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1706 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5757 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6686 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5344 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8861 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0382 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0382 -0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 7.6635 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2619 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0236 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0984 -0.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6968 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5333 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1317 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0318 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4334 -0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9676 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8993 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8351 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9985 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4002 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6384 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4750 1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0734 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9099 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7465 2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 9.5757 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1706 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0133 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6082 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4510 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0459 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8886 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4835 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6738 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0789 -0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6040 -2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5538 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4840 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6413 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0464 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2942 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1369 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7318 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5745 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4173 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 -0.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -7.1717 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8491 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8007 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4782 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4298 2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2040 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8815 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6073 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7153 1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9894 0.3599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1979 -0.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7809 1.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2636 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2152 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4894 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8120 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8603 -0.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5862 0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6345 1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6829 3.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2524 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9782 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5749 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 1 0 + 21 23 2 0 + 23 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.5693 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4675 -1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7126 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0596 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3047 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2029 1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8560 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6108 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2639 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0187 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3282 1.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5733 0.5080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7369 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4098 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8185 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7167 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9618 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3087 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4106 -0.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1654 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2672 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3691 3.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.1868 -2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0685 -1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3043 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1860 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8319 1.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5961 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2419 1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0061 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3481 1.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5839 0.4121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7338 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4340 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8197 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7014 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9373 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2914 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4097 -0.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1739 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2922 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4105 3.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7144 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 2 0 + 21 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -6.4533 -2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0585 -2.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8390 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0143 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4000 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2247 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8299 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6546 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7402 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9155 0.4404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9835 -0.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8475 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0908 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8713 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0467 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4415 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6609 -0.8718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4856 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7051 1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9246 3.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4442 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 2 0 + 22 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -8.3750 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1328 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7836 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6764 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3271 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0850 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7357 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4935 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8557 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0979 0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2570 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9388 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3401 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2329 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4751 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8244 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9315 -0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6893 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7965 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9036 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1921 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5414 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.5180 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4912 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0548 -1.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.1570 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2380 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6330 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8080 -2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4230 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2481 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8531 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6781 1.1953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6106 2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7457 0.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5032 2.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8918 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1119 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5069 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6819 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0769 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2969 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6919 -2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4618 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0668 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 16 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -8.3750 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1328 -1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7836 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6764 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3271 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0850 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7357 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4935 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8557 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0979 0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2570 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9388 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3401 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2329 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4751 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8244 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9315 -0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6893 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7965 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9036 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1921 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5414 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0548 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.7112 -2.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8019 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8925 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3297 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4204 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0739 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6367 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5460 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1089 0.9530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5385 2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6793 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3283 1.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4189 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8561 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9467 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6002 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3839 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7304 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4745 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 4.2625 2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0745 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8866 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5627 0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1440 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6322 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2135 -2.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5863 1.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6795 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1913 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7155 -1.0404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2037 -0.8525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3917 -2.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0158 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6919 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5988 -1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0869 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6683 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7614 0.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2732 0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3664 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4595 3.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5305 0.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4946 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2455 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 -0.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9739 -0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.6081 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7236 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1735 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2313 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8391 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3892 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3314 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8815 0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2658 2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4972 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5685 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6262 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0762 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1339 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5839 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9761 1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6417 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 8.4557 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9565 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1651 -2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2487 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7495 0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0417 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5424 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8346 2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7510 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2518 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5396 -0.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0388 -0.8205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0871 -2.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9906 0.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5380 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3295 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8287 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5365 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7451 0.5985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2459 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4544 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6630 3.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 2 3 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + -1.4288 -3.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4538 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4788 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9397 -1.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9647 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5287 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0678 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0428 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5819 0.8986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9220 2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1209 1.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9041 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3650 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3900 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8509 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2869 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2619 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6140 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9540 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4150 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9290 -0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8009 1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 16 15 1 6 + 16 17 1 0 + 18 17 1 6 + 18 19 1 0 + 20 19 1 1 + 20 21 1 0 + 20 22 1 0 + 18 23 1 0 + 8 3 1 0 + 22 14 1 0 + 23 14 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4132 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 1 0 + 8 3 1 0 + 22 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 1 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 3.7420 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9264 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9636 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4190 0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5436 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0510 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4339 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9413 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0659 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4267 0.6698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2776 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5758 2.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9193 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7947 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2872 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9044 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0290 -0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5364 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6610 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7856 -3.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3092 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8018 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 6 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 21 1 0 + 21 22 1 1 + 21 2 1 0 + 22 4 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8191 -3.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6847 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5502 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0440 -1.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9096 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2814 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7877 1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9221 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4284 0.6026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5655 2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2913 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0653 0.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9309 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4246 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0302 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0864 2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5369 1.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6920 3.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3003 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5327 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8894 -2.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0138 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7814 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 14 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 8 3 1 0 + 23 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8746 -3.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7876 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7006 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1878 -1.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1008 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5267 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1265 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6393 0.7036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8349 2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4436 -0.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8479 0.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7609 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2481 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0525 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2426 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4438 -1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9309 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7353 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 14 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -6.6671 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1692 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3518 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0323 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2149 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7169 2.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0364 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5385 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1420 -0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6399 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7189 1.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5609 -1.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1378 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8183 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3162 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1336 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4531 0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9552 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2747 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 3.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8538 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 -1.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9908 -2.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 21 2 0 + 21 22 1 0 + 22 23 1 0 + 21 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -7.3828 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5187 0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0248 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3950 1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9011 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0370 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5432 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3209 -0.6515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8148 -0.5162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6796 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9501 -2.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1728 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6667 -1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2965 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4324 1.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9385 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0744 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2104 3.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6669 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8028 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4326 -3.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1608 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 1 0 + 21 22 1 0 + 20 23 2 0 + 23 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -6.4010 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9052 -2.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2537 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0981 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4466 1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9507 1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2993 2.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1436 4.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1064 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6105 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2339 -0.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7297 -0.8340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6184 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -2.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2256 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0700 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2173 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3729 0.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8771 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0327 1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1883 3.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7578 -1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 9 23 2 0 + 23 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.7292 -3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5279 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3266 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8255 -0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6242 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9240 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4251 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6264 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1274 0.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1843 2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0706 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3715 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1702 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6691 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4678 -1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9667 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6669 -0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8682 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3693 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5706 1.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2709 3.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.7370 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0727 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5067 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8425 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7443 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3104 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9746 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5406 -0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4424 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9915 0.0354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5514 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4317 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4255 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7613 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1953 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2934 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9576 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5237 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1879 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8521 3.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5889 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6077 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6266 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0894 -1.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1082 -0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6642 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2013 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1825 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7197 0.9690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0516 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3879 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7431 1.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7619 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3179 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3367 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7996 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2436 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2248 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6688 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1316 2.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.6074 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3312 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5553 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2792 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7789 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5027 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7268 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2271 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5033 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0036 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2798 -0.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2199 -0.3788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2500 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1899 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7196 -0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4435 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9432 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7190 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9952 0.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4955 0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7717 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0478 3.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 9 4 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.2709 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5706 -1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3693 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8682 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6669 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9667 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4678 1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6691 0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1702 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3715 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1274 -0.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0706 0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1843 -2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6264 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4251 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9240 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6242 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8255 0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5279 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7292 3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -7.1299 1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3165 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8183 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1335 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6354 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8220 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3239 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4895 -0.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9877 -0.5801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9134 0.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0619 -2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4858 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2992 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7973 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4821 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6688 0.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1706 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3573 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5439 3.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5068 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0050 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6898 -2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8764 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 4.6111 -3.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2030 -2.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3053 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8157 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9180 -0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4285 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4692 0.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9588 0.7347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7822 -0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1353 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4484 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3460 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8356 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4275 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5298 -0.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0403 -0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1426 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2449 -3.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5099 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9995 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5914 2.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0810 2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8972 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 20 23 2 0 + 23 3 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.5384 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8637 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6866 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0120 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5144 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6915 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1940 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3711 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1265 -0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0409 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2121 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6241 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4470 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9445 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6192 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7963 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2987 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4758 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6529 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3662 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 2 0 + 20 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5384 2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.3547 -2.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5275 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7004 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0966 -1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2695 -0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0460 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6498 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4769 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0807 1.1109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6288 2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5325 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3156 1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4884 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2650 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4378 -1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8341 -1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0575 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4538 0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6266 -0.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8847 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 2 0 + 8 3 1 0 + 20 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -6.8287 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3287 -1.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5738 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3188 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5638 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0638 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3188 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8188 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0738 -0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4262 -0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4319 0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4205 -2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9262 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6712 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1712 -1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9262 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1811 0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6811 0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9361 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1911 3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0738 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 21 2 0 + 21 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4132 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -6.2484 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1081 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9678 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6015 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6146 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9894 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4960 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6278 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1344 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7338 -0.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2273 -0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0870 0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3676 -2.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7207 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5889 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0823 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7075 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8393 0.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3459 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4777 2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6095 3.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2530 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7464 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 8 22 1 0 + 22 23 2 0 + 23 5 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8691 -3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7857 -2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7023 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1889 -1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1056 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5356 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0490 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1324 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6458 0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8460 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4456 -0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1592 0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7574 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2440 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1606 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6472 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2172 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7038 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6204 -0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3005 1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8140 1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 17 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -7.0936 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1318 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 20 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.2684 -2.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0706 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4097 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6646 -1.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0037 -1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0877 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8327 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4937 0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2387 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0603 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4171 -0.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0162 2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3553 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7783 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0333 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3723 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4564 -2.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9493 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6102 2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.6204 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7038 -0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2172 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6472 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1606 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2440 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7574 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1592 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6458 -0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4456 0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8460 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1324 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0490 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5356 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1056 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1889 1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7023 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7857 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8691 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8140 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3005 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 21 2 0 + 21 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0936 0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.4343 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2122 1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9900 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4897 0.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2675 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5457 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0461 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2682 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7686 -0.6418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7362 0.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8009 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2689 -0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5089 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0086 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7864 1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2861 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0079 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2300 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7304 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2094 -1.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5926 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4680 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 19 14 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -4.1512 -3.3429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2713 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3913 -0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7462 0.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8662 1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6314 2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2765 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1565 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8016 -0.1446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1579 1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4452 -1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 -0.7883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7882 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1431 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2631 -2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6180 -2.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8529 -1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7328 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9677 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8476 1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4927 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2579 1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3779 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 14 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -6.6854 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3396 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0846 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9374 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4593 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4993 -1.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9788 -0.7508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2339 -2.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7238 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4570 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4170 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8951 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4133 0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4534 1.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9752 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0153 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 3.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0126 0.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.3571 -3.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1979 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0387 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5349 -0.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3758 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7204 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2243 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3834 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8872 0.6729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9943 2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7801 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6089 0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4498 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9459 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7387 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1948 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3422 1.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3019 -0.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9120 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 18 21 1 0 + 8 3 1 0 + 21 14 1 0 +M END +$$$$ + + RDKit 2D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 + 16 14 1 0 +M END +$$$$ + + RDKit 2D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 + 16 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.4624 -3.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3874 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3123 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7975 -1.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7224 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1623 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6771 1.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7522 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2670 0.7339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4777 2.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2181 0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1431 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6282 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8273 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7285 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5294 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -6.4812 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0416 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6113 1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7729 -1.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2863 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6363 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1606 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1900 -1.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2857 -0.7670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5545 -2.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0170 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7614 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7321 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2078 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7129 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7423 1.1829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2666 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2960 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3254 3.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7212 0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 6 20 1 0 + 20 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -2.8143 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5604 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3064 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8064 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5524 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7985 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2985 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5524 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0524 0.6275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0570 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0479 2.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5524 0.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1936 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6936 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4396 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9396 -1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6936 -0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1936 -0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9475 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2015 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7015 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9475 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4475 0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 23 14 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.7852 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2909 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6572 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5178 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3024 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1919 -0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3229 -2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0609 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6862 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5467 -1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0410 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6747 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8141 0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3199 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4593 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5987 3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.0767 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9443 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8118 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3053 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1729 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5470 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0535 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1859 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 0.6220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8320 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5529 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8011 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6686 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1621 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0297 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5232 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7881 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9205 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2816 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 1 + 14 15 1 0 + 15 16 1 0 + 14 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 6 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 6 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2932 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5679 -2.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8290 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 6 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 23 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2932 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5679 -2.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8290 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 6 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 23 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 6 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 5.9446 2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0260 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5936 -0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5398 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6211 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1349 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2163 -0.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2700 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4727 -1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0673 1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7562 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6749 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1611 -1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7287 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8101 1.3114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3239 1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4052 2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4866 3.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1887 -1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2701 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7839 -2.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8377 -3.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -1.0767 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9443 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8118 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3053 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1729 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5470 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0535 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1859 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6924 0.6220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8320 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5529 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8011 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6686 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1621 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0297 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5232 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7881 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9205 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2816 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 15 16 1 0 + 14 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.2238 -3.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3604 -2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4970 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9130 -1.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0497 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7703 0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3543 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2177 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8017 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2967 2.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3067 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3857 1.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7509 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1669 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4463 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3096 3.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8623 2.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3035 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0242 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1608 -2.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5768 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8562 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7195 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.8896 -3.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9136 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9376 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3989 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4229 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9856 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5244 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5004 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0391 0.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3779 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7004 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4221 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4461 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9073 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3446 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9313 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3926 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8298 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4166 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 1 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 2 0 + 3 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 3 0 + 11 6 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6794 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.2549 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2796 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3043 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3751 -2.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1842 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5239 1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4284 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9933 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8128 3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5045 2.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3234 0.7482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0667 -0.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5802 1.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1423 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4634 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2823 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7801 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4591 -1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6402 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3191 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9980 2.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6536 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7491 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 2 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 6 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 8 22 1 0 + 22 23 1 0 + 23 5 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.3861 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7269 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0677 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6205 -2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8651 -1.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7024 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0278 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1097 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4571 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7016 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5988 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2515 2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0069 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6595 1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3121 2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0743 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1771 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5244 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7690 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2249 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3775 2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6662 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3188 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 16 2 1 6 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 1 + 19 21 1 0 + 19 22 1 0 + 22 23 1 0 + 13 8 1 0 + 23 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + -2.9444 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2362 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5280 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9482 -0.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2400 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1117 2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6916 1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3997 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9796 -0.1189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4967 1.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4625 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4405 -0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5688 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9889 -0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1172 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8254 2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4053 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2924 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2808 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5726 -3.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8607 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2770 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 15 14 1 1 + 15 16 1 0 + 17 16 1 1 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 19 21 1 0 + 19 22 1 0 + 17 23 1 0 + 8 3 1 0 + 22 13 1 0 + 23 13 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + -3.0500 -3.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2315 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4131 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7933 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9749 1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7762 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3959 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2143 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8341 -0.1955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2468 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4213 -1.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5462 -0.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7449 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1252 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3239 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1423 1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7621 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4050 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3067 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5054 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9264 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5633 1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 15 14 1 6 + 15 16 1 0 + 17 16 1 6 + 17 18 1 0 + 19 18 1 1 + 19 20 1 0 + 19 21 1 0 + 17 22 1 0 + 8 3 1 0 + 21 13 1 0 + 22 13 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -1.4479 -3.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4095 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3711 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8489 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8105 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2942 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8164 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8549 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3771 0.9399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1199 -0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6342 2.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1007 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0623 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6961 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9664 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1177 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6026 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5287 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8961 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4850 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5589 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 -1.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1309 -2.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 17 18 2 0 + 17 19 1 0 + 16 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.9117 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8485 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6415 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3238 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5218 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1688 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1347 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6831 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9367 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6175 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6603 -0.4277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0363 0.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4460 -1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9382 0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8967 1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1745 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4938 1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5352 0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2574 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2989 -1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3404 -3.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2897 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 9 10 1 6 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 9 22 1 0 + 7 2 1 0 + 19 14 1 0 + 22 4 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -0.9054 -3.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9051 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9048 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3731 -1.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3728 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9041 1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4358 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4361 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9678 0.9635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6612 -0.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2744 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5005 1.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5002 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9926 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7472 1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0019 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2472 1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5977 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2806 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7883 -2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1831 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3014 -0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 1 + 15 16 2 0 + 15 17 1 0 + 14 18 1 0 + 18 19 1 1 + 19 20 1 0 + 21 20 1 1 + 21 22 1 0 + 8 3 1 0 + 21 13 1 0 + 22 18 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 1 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6263 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 1 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 1 + 8 3 1 0 + 21 13 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.5848 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6754 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4240 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0821 -1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1693 -0.3793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3422 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9964 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3301 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5814 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9234 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0140 0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7626 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8532 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9438 -3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5146 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0696 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5946 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0174 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4924 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9674 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9152 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 1 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 17 16 1 6 + 17 18 1 0 + 19 18 1 1 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 19 2 1 0 + 13 8 1 0 + 20 17 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1215 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 1 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 6 + 8 3 1 0 + 21 13 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -5.1972 -2.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6668 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1363 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0862 1.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5558 2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0755 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1256 1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6560 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7061 -0.6797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8670 -1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7562 -1.8406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7241 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6740 -2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1543 -2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6847 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1651 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6955 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7456 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2760 3.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2653 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7348 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2545 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 22 23 1 0 + 8 3 1 0 + 23 13 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 3.0925 3.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0672 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0418 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3280 -0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3027 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9911 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7050 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7303 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4441 0.4146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3277 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2160 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8420 1.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1536 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3355 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8078 -1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1676 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9857 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5134 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7854 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 15 14 1 1 + 15 16 1 0 + 16 17 1 0 + 18 17 1 1 + 18 19 1 0 + 8 3 1 0 + 18 13 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 1 + 8 3 1 0 + 21 13 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1215 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6263 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 1 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 6 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 6 + 8 3 1 0 + 21 13 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 2.5848 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6754 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4240 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0821 -1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1693 -0.3793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3422 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9964 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3301 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5814 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9234 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0140 0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7626 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8532 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9438 -3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5146 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0696 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5946 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0174 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4924 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9674 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9152 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 6 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 17 16 1 1 + 17 18 1 0 + 19 18 1 6 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 19 2 1 0 + 13 8 1 0 + 20 17 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.2352 -3.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1777 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1202 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6021 -1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5446 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0053 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5809 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0991 0.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3319 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1337 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3827 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3252 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6381 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6662 2.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9229 -0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8118 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3397 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 6.2249 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 -0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3775 -2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5244 -1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1771 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0743 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7269 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0677 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3861 2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6205 2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8651 1.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0278 -0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7024 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1097 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4571 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7016 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5988 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2515 -2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0069 -1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6595 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3121 -2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3188 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6662 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 22 1 0 + 22 23 1 0 + 23 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 0.3801 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8398 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2315 -1.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6764 -0.9338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0793 -2.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2735 0.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1213 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1926 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6375 -1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0111 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9397 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4948 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4235 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3521 3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6877 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1832 -1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8309 -0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3264 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4420 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2109 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8220 0.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9830 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4875 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 17 22 1 0 + 22 23 1 0 + 23 2 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.6582 -3.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5676 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4770 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9648 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8741 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2958 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8080 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8986 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4108 0.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6019 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2197 -0.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0770 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9863 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3822 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9881 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0886 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8957 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.6525 -3.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6847 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7170 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1756 -1.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2079 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7816 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3229 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2906 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8320 0.8784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1818 2.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4822 -0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6266 1.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6589 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2325 -1.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1175 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6172 1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4716 1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5038 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7878 -1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3130 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.2568 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2627 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2687 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7353 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7413 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2806 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8140 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8081 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3415 0.9291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6564 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1251 1.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1310 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1325 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6660 2.6737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6003 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3464 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8857 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3857 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9193 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.2568 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2627 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2687 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7353 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7413 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2806 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8140 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8081 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3415 0.9291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6564 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1251 1.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1310 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1325 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6003 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6660 2.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3464 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8857 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3857 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9193 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.0406 -2.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0348 -1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1103 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5536 -1.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6291 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2613 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8180 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7425 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2992 1.0242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7078 2.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1093 -0.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1440 1.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2195 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0672 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3227 -2.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0541 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4974 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5548 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1470 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.4118 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8277 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0199 -1.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4338 -0.9991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8037 -2.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0638 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8874 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9347 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3883 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7947 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7475 1.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2938 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2466 1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1994 2.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9429 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4354 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0522 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1764 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6839 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 3 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.1911 -2.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2586 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3261 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7724 -1.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8399 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4611 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0147 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9472 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5009 1.0077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8985 2.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1033 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9454 1.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0129 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8653 1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2226 2.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3605 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7898 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9302 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2937 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5169 -1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3765 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.2078 -2.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2765 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3452 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7911 -1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8597 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0366 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9679 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5220 1.0213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9212 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1228 -0.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9239 1.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9925 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7704 -0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9124 -1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8436 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3388 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9830 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1320 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6368 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.6582 -3.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5676 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4770 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9648 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8741 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2958 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8080 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8986 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4108 0.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6019 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2197 -0.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0770 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9863 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3822 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9881 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0886 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8957 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -3.1552 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4528 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4448 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0212 -0.8301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3388 -2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2964 0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4872 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4952 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9612 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4192 0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4111 1.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9452 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9371 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0709 3.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5636 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5717 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4609 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 2 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 0.1939 2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3123 1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4308 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8556 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9741 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6677 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2429 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1244 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6996 -1.0337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2307 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1684 -2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7253 -1.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8438 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7209 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2132 -1.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1057 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7328 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3480 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6498 2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7608 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1456 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6544 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 18 17 1 1 + 18 19 1 0 + 19 20 1 0 + 21 20 1 1 + 21 22 1 0 + 8 3 1 0 + 21 13 1 0 + 22 18 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1215 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8344 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5035 2.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.7955 -2.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9111 -1.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0266 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4528 -1.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5683 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2576 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8314 1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7159 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2897 1.0762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7544 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8250 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1365 1.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2521 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9414 -0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0569 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4831 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7938 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3355 -0.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5307 1.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6783 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 17 21 2 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 16 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3044 2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 16 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9291 1.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1099 -1.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1215 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.4815 -2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7977 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0769 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3949 -1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6741 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6354 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3174 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0382 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7202 1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4364 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0040 -0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5978 1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8770 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8382 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1175 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0787 -2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4355 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4742 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1950 1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -4.2140 -3.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1508 -1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0877 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3540 0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2908 1.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9613 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7582 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4919 -0.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6878 0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2959 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2256 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1039 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3702 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6996 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9659 -1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2954 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3586 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0923 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7628 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4965 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1671 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0992 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 22 13 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 0.2927 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1880 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6166 -2.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0973 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6302 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6824 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2016 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2538 1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4164 2.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0912 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3059 2.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1748 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2390 3.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5732 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3337 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3908 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9977 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0549 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5050 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8981 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8410 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8513 0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 23 1 0 + 8 3 1 0 + 23 13 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -3.6912 -2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4042 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5357 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2487 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8301 1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6986 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9856 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8541 -1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5645 -1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0769 0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0520 -2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9830 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1145 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5331 -1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8201 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6886 1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2700 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1385 1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0070 2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 7 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.4539 -2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1106 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3247 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1889 -0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8251 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9034 2.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3829 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3046 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4650 1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9347 -0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2795 0.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6494 0.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0383 -1.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2604 1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0193 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1751 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5450 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7591 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6033 -0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2334 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0776 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9218 3.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6684 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 8 23 1 0 + 23 2 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 5.3107 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8117 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1269 -2.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4222 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2381 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1514 -1.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3355 -0.6365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4147 0.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2563 -1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5196 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3142 1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4983 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8878 2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0932 0.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1145 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3199 -3.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4435 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8330 1.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0352 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9454 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6302 3.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0171 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 19 23 1 0 + 23 2 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 1.0087 -2.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1398 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2884 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6982 -1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8468 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5855 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1757 1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0272 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3827 1.0358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1296 2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8949 -0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7925 1.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9410 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4181 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4533 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 + 15 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -6.0891 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7211 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5697 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2016 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9849 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6168 1.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5999 0.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2773 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4772 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8167 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6653 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8820 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2501 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4015 -0.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1848 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3361 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4875 3.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1362 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5043 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 19 2 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3184 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 + 16 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.3057 3.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2071 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1085 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3554 -0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2568 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9113 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6643 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7629 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5160 0.4829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3178 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3498 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7309 1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0764 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0629 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2272 -1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6925 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3555 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7169 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2576 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.6393 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5094 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3796 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6088 0.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4789 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1198 2.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8906 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0205 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7912 -0.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0684 0.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6509 -1.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4380 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7971 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9036 -1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4021 -1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4149 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3486 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2421 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7435 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7308 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 7.5242 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7840 -0.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2840 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5243 -1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0244 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2841 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0438 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5438 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0485 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6736 1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8193 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3029 -0.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7260 -0.2200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2518 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1491 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4500 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8730 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9952 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6944 -0.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2713 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9704 -2.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6696 -3.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 8 3 1 0 + 21 16 1 0 + 11 6 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -4.2872 -3.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0526 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8179 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9836 0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7490 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3486 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1829 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4175 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2518 -0.5468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3078 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1958 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0861 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3143 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5723 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7380 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2195 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1635 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6260 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2004 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7025 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 21 13 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3184 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 + 16 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 7 1 0 +M ISO 3 1 12 2 12 15 12 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M ISO 1 13 12 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M ISO 4 13 14 14 14 15 14 18 14 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -4.5591 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0715 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1613 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2511 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9690 -0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4154 -0.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1621 1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9928 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7998 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9919 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3763 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5686 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3765 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9921 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6079 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3536 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1615 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7380 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.5160 2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8357 1.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1555 0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9732 -1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7908 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7156 -1.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6213 -1.2594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3015 -2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0590 0.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9582 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2157 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5526 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6319 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3744 1.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0375 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7800 1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4776 2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2307 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5676 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1514 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 1.8672 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4877 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6152 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2357 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8561 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8700 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3501 -0.6313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2226 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5223 0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5703 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4248 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6450 2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0106 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1561 0.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9360 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0815 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2270 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6013 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8215 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7468 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.6827 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1834 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 1 0 + 17 19 1 0 + 17 20 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.1952 -2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2108 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2263 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6901 -0.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7057 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2574 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7936 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7781 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3143 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6418 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9868 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 1.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1651 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7168 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7324 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1962 -1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2841 -3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6289 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5409 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5565 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1082 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6444 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.1477 -2.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2770 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4063 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8259 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9552 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6648 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2451 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6962 0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1805 2.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2119 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2765 1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8527 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5623 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2724 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4016 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8213 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1117 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9506 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6602 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3702 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5065 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.6525 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8200 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3231 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4905 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9937 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1611 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6643 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1683 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4960 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6651 -2.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3294 -1.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6743 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9845 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9937 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4905 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1548 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3223 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8254 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1611 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6643 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 1.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 6 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 7.0565 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5579 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8648 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3662 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6731 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1745 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4814 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2868 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0172 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8227 -1.2491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0881 -2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5573 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6282 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1268 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9322 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2391 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7405 2.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4364 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0622 1.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 6 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 6 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.1931 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7729 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4811 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0610 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7692 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8975 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3491 -2.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7792 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7676 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2092 -0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9075 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3277 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4560 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1642 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7441 2.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6157 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1956 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2245 2.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 6 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 12 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 1 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7953 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 14 9 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.4742 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1950 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8770 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8382 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1175 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4355 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0787 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5978 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7202 -1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4364 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0040 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0382 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3174 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6354 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6741 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3949 1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0769 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7977 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4815 2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 6 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 6 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 6 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7825 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.6750 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9143 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1537 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5051 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7444 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6323 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2808 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0415 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6900 1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3407 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0392 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3385 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9008 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7886 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0279 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2523 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4916 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3794 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6187 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9702 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0824 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8431 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -4.8236 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6443 -2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8575 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2500 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4632 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2840 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8915 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6783 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2858 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0726 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1066 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2858 0.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7281 -1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8436 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6783 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8915 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2840 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4632 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2500 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8575 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6443 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4311 3.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 6 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.5314 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1178 -1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9765 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2489 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1077 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6941 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4217 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0080 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7356 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1332 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5468 0.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0452 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0485 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9605 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2329 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6465 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7878 -1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5154 0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1017 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8293 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5569 3.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5629 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 6 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 2 0 + 22 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 6 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 6 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 0.0612 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3872 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7178 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1488 -0.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6990 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5985 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5798 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9058 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3367 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4417 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1157 -0.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6847 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3588 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0328 -3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8182 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1442 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5752 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6802 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1112 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2161 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8901 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4592 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3542 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9232 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 12 7 1 0 + 24 15 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 12 7 1 0 + 24 15 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0419 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -3.9425 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5976 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3499 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0050 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6593 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6694 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3398 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5876 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9325 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0295 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7818 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4369 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1891 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0586 2.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5006 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1649 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6681 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 12 7 1 0 + 17 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 3.6722 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8748 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5763 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0753 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8727 0.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7769 -2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3758 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5784 -0.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9206 -0.9114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9760 -2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8653 0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4196 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2170 -2.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7160 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4176 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6201 0.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1212 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3237 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5263 3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6742 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8248 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4716 2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 2 7 1 0 + 7 8 1 1 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 7 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4456 2.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4456 2.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 12 7 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 6 + 3 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4456 2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.3443 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 0.1699 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2294 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6286 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7963 -2.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1956 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4271 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2594 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8602 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6925 1.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6340 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7510 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5248 2.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8744 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0421 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4414 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1060 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0617 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5052 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7368 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1360 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3037 -1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0722 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6729 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 6 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 12 7 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -4.5591 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0715 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1613 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2511 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9690 -0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4154 -0.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1621 1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9928 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7998 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9919 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3763 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5686 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3765 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9921 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6079 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3536 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1615 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7380 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 1.8672 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4877 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6152 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2357 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8561 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8700 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3501 -0.6313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2226 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5223 0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5703 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4248 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6450 2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0106 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1561 0.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9360 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0815 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2270 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6013 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8215 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7468 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 1 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 15 17 1 0 + 15 18 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8131 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8131 0.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 15 17 2 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.1379 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1900 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2421 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3526 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0274 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6253 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4627 -1.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9394 -1.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4723 -2.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4066 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3416 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5042 -1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9063 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1459 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9833 1.3815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4186 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2560 2.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3857 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0165 1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5483 1.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.4917 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8075 1.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9364 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5232 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3811 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6522 -2.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9679 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6969 0.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1742 -1.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5874 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0903 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0845 0.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0005 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1427 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5558 -0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8269 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6848 1.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2716 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1295 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9874 2.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 6 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 -0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 1.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 1 0 + 19 21 2 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.1477 -2.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2770 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4063 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8259 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9552 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6648 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2451 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6962 0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1805 2.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2119 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2765 1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8527 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5623 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2724 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4016 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8213 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1117 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9506 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6602 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3702 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5065 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.2988 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0688 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2190 -0.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9985 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8483 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3661 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5835 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9511 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1013 -1.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1685 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0183 2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5361 0.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5866 -0.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9704 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2027 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9541 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1043 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4719 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6893 1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5392 0.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1716 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0214 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8712 -3.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 6 + 8 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 8.3373 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2107 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7897 0.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6631 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9574 -2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2422 -0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1155 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6946 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4320 -1.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8530 -1.1024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3335 -2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3725 0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2739 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4006 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8215 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1158 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9892 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5683 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4416 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3150 2.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4003 0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0207 1.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5269 1.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 8 7 1 6 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 7.5864 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1513 0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0557 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3952 -1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5251 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0900 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0056 -1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4407 -1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8772 -2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0041 0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8757 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9713 -1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4064 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7459 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6503 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2152 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1197 1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0241 2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7505 0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6846 1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8461 1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 7 6 1 6 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 7 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.1782 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0891 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4378 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8756 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9647 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4025 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7512 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4916 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3487 -1.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0891 -1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5166 -2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6616 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5269 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6160 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0538 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4025 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3134 1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8756 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7865 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6973 2.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.6525 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8200 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3231 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4905 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9937 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1611 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6643 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1683 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4960 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6651 -2.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3294 -1.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6743 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9845 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9937 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4905 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1548 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3223 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8254 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1611 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6643 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8326 1.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 7.0565 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5579 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8648 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3662 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6731 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1745 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4814 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2868 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0172 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8227 -1.2491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0881 -2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5573 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6282 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1268 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9322 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2391 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7405 2.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9350 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4364 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0622 1.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.1931 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7729 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4811 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0610 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7692 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8975 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3491 -2.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7792 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7676 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2092 -0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9075 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3277 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4560 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1642 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7441 2.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6157 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1956 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2245 2.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 1 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 16 18 1 0 + 18 19 2 0 + 18 20 1 0 + 12 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 1 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 6 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7953 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 14 9 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.4742 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1950 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8770 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8382 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1175 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4355 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0787 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5978 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7202 -1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4364 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0040 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0382 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3174 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6354 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6741 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3949 1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0769 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7977 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4815 2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 3 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.9840 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9976 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0111 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4755 -1.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4891 -0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0383 1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5739 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5603 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0960 0.8656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4209 2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7710 -0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6316 1.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3820 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0688 -1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8464 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2972 1.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3244 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3380 -1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8023 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2531 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2396 1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7752 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 1 0 + 21 23 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 1.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 3.5009 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8160 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7035 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2759 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1634 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2642 -1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7246 -2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8038 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6918 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8043 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2319 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5470 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4345 1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0069 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8944 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7819 2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9608 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4668 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0733 1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2436 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5587 -1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3561 0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 2 20 1 0 + 20 21 2 0 + 20 22 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.7819 -2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8944 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0069 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4345 -1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5470 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2319 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8043 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6918 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2642 1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7246 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8038 -0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1634 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2759 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7035 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8160 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5009 -1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2436 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5587 1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3561 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9608 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4668 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0733 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 6 + 15 17 1 0 + 17 18 2 0 + 17 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 5.5896 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1754 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7611 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6170 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7337 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6541 -0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2125 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1329 -1.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3088 -1.0984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7230 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8945 0.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7505 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8300 -1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2717 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6338 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5542 1.1858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1125 0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0329 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9534 2.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8504 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5913 1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9300 2.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 7 6 1 6 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 7 20 1 0 + 20 21 2 0 + 20 22 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7953 2.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 14 9 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 1 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.0127 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1833 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3538 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7514 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9220 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6950 0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1268 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7292 1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2740 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1845 -0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6684 1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8389 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6119 -0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7825 -1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2365 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4071 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1801 -1.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8047 0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7825 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.6750 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9143 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1537 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5051 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7444 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6323 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2808 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0415 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6900 1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3407 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0392 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3385 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9008 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7886 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0279 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2523 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4916 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3794 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6187 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9702 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0824 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8431 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -4.9149 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8794 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3015 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4218 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9997 2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3863 0.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8084 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7730 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6846 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1951 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0713 0.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2828 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4254 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5289 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9510 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4086 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4441 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5644 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1423 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7201 -3.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 6 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.7582 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8063 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6736 -2.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6255 -1.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7847 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4662 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5773 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0572 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0091 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4811 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0012 2.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0493 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5694 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9105 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3343 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3825 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8142 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3423 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8222 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7741 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3502 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -4.8236 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6443 -2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8575 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2500 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4632 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2840 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8915 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6783 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2858 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0726 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1066 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2858 0.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7281 -1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8436 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6783 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8915 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2840 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4632 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2500 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8575 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6443 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4311 3.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 1 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.5314 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1178 -1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9765 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2489 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1077 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6941 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4217 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0080 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7356 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1332 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5468 0.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0452 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0485 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9605 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2329 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6465 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7878 -1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5154 0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1017 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8293 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5569 3.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5629 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 2 0 + 22 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 0.0612 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3872 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7178 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1488 -0.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6990 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5985 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5798 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9058 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3367 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4417 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1157 -0.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6847 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3588 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0328 -3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8182 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1442 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5752 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6802 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1112 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2161 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8901 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4592 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3542 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9232 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 12 7 1 0 + 24 15 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 12 7 1 0 + 24 15 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.7553 -2.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8831 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0108 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4312 -1.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5590 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2663 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8459 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7182 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2978 1.1017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7799 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8156 -0.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1226 1.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2504 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9577 -0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4627 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0855 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6708 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6598 2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1420 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2697 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6901 0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 6 + 18 19 1 0 + 19 20 1 6 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0419 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.1058 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1478 -1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1897 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6451 -1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6871 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2735 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8180 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3207 1.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6834 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0421 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1348 1.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1767 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7632 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3077 -1.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8051 -2.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6322 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7113 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0741 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -3.9425 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5976 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3499 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0050 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6593 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6694 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3398 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5876 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9325 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0295 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7818 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4369 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1891 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0586 2.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5006 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1649 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6681 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 12 7 1 0 + 17 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 12 7 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.4271 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 4 6 1 0 + 6 7 1 6 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.4610 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9799 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4450 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3912 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9639 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4291 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3753 2.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0177 -1.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4634 -0.8951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7009 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2259 0.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9444 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8907 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3717 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9066 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9604 0.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4793 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5331 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5869 3.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.4271 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 4 6 1 0 + 6 7 1 6 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 1 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 4 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.3443 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 0.1699 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2294 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6286 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7963 -2.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1956 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4271 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2594 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8602 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6925 1.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6340 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7510 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5248 2.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8744 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0421 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4414 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1060 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0617 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5052 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7368 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1360 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3037 -1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0722 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6729 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 1 1 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 12 7 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 6 + 3 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 4 1 0 + 4 5 1 6 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 6 + 15 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 12 7 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.4316 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5217 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6117 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0491 -1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1392 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7918 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3544 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2644 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8270 1.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2558 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3982 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3896 1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7005 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1379 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2279 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6653 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0127 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7554 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1928 -0.2708 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.6302 0.1580 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3531 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0843 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M CHG 2 19 1 20 -1 +M END +$$$$ + + RDKit 2D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + -1.4316 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5217 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6117 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0491 -1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1392 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7918 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3544 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2644 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8270 1.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2558 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3982 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3896 1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7005 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1379 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2279 -0.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6653 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0127 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7554 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1928 -0.2708 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.6302 0.1580 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3531 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0843 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 2 0 + 13 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 +M CHG 2 19 1 20 -1 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.3915 -2.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5572 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7229 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1233 -1.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2890 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0544 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6540 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4883 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0879 0.9738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6255 2.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5504 -0.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3124 1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4782 0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8785 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0443 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4446 0.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6103 -0.2454 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 7.7761 -1.1894 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 2 0 + 8 3 1 0 +M CHG 2 17 1 18 -1 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 1.4185 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0983 1.2758 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M CHG 2 16 1 18 -1 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 -0.8520 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.6952 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 -2.3513 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M CHG 2 16 1 18 -1 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 -0.8520 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.6952 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 -2.3513 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M CHG 2 16 1 18 -1 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5147 1.9459 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2224 3.2684 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 15 1 0 +M CHG 2 21 1 23 -1 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.0229 -3.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9499 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8770 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3618 -1.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2888 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7312 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2464 1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3193 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8346 0.7749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 2.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6213 -0.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6502 0.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2079 2.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5773 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0196 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9466 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4314 -2.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9891 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0620 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6197 1.4147 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.6927 2.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1045 1.6280 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 14 1 0 +M CHG 2 20 1 22 -1 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8124 -3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5985 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3846 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8840 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6701 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9568 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4574 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6713 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1719 0.4397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2139 1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1299 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3275 0.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1136 -0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6130 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3991 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8985 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6119 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8258 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3264 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 1.8433 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1.0409 1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 3.1628 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 14 1 0 +M CHG 2 20 1 22 -1 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2159 1.5741 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7136 1.4901 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8967 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 19 23 2 0 + 8 3 1 0 + 23 15 1 0 +M CHG 2 20 1 22 -1 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -2.3157 -3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1865 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0574 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5505 -0.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4214 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7991 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3060 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4352 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9420 0.7779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 2.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7985 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4219 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2003 -1.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9151 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7859 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2790 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9013 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3944 0.2743 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 7.0167 1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2653 -0.9470 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0304 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5373 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 18 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 15 1 0 +M CHG 2 19 1 21 -1 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.0249 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7054 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9589 -2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2991 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3860 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1326 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7923 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5388 1.0376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3628 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7149 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2854 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3723 3.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0549 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1417 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4820 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7354 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0757 -0.8325 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.3292 -0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1626 -2.3300 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6486 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3083 2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 +M CHG 2 18 1 20 -1 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4132 -0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3851 0.2048 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2572 -1.0157 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 17 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 +M CHG 2 18 1 20 -1 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5656 1.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2040 1.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1406 -0.7289 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 +M CHG 2 19 1 20 -1 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -3.5011 -2.8356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1845 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8680 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9795 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6630 2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2349 3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1234 2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4399 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3284 -0.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3799 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3357 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7831 -1.4586 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1.8946 -2.4659 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + -0.2242 -2.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2348 -3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7903 -0.3471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2565 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2638 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7300 0.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3313 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3386 2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8796 3.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 16 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 +M CHG 2 12 1 13 -1 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5656 1.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2040 1.2046 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.1406 -0.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 +M CHG 2 18 1 20 -1 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5656 1.8234 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2040 1.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1406 -0.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 +M CHG 2 12 1 20 -1 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 -0.8223 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M CHG 1 17 -1 +M END +$$$$ + + RDKit 2D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6337 1.6539 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 9 12 2 0 + 8 3 1 0 +M CHG 1 10 1 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8344 1.1023 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 5.5035 2.4448 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 8 3 1 0 + 21 15 1 0 +M CHG 2 19 1 20 -1 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -5.6406 2.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6921 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9351 0.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5209 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0217 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5095 -0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0679 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9883 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5466 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5330 -1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9747 -0.9150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3889 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5604 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4163 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4959 -1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9376 -1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2996 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 1.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7784 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6988 1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6191 3.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -5.6127 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0473 0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8389 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8717 -1.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4824 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2083 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8857 -1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3884 -1.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7110 -1.2131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4186 -2.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0034 0.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0336 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3077 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6304 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6789 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4047 1.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0821 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8080 1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5339 2.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8372 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4854 1.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1113 1.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5909 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 1 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 7 20 1 0 + 20 21 2 0 + 20 22 1 0 + 5 23 2 0 + 23 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.9593 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3449 -1.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6241 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7644 -1.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1898 0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6945 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7199 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2451 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7449 -0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -0.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4559 -2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0037 0.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2046 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7048 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1796 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1542 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6540 -0.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1792 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6790 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1789 3.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2705 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7707 3.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2043 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 7 1 1 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 21 1 0 + 21 22 2 0 + 21 23 1 0 + 6 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.4736 -3.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5067 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5398 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9982 -1.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0313 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6060 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1477 1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6562 0.8708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0071 2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3052 -0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1978 1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8353 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2937 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3268 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7851 -0.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8539 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2048 -0.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9263 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 4.7520 3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2202 1.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7730 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7006 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4460 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1067 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1479 -0.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4872 -0.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8118 1.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1627 -1.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8265 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9112 1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2505 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5051 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4205 0.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0812 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9965 -1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9118 -3.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1032 -0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6466 -1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1290 -2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0682 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5249 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0424 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 4 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 2 1 0 + 16 11 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 4.9519 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9987 1.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5014 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9528 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5008 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5514 1.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0033 0.8499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6266 -0.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3800 2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4552 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5074 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9593 1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3591 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3069 -1.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8550 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8028 -2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7506 -3.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1109 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1775 -1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5086 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7730 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7064 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3754 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 2 1 0 + 15 10 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -6.6436 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2935 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0287 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5427 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8891 -0.2050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4126 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4451 -1.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0313 -0.8218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2961 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7666 0.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5078 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4753 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9517 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4607 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4932 1.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0167 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0492 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0817 3.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9711 0.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 2 2 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -4.0230 -3.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1606 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2982 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6606 0.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7983 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5735 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2111 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7111 -0.1898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0835 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3388 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3488 -0.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8760 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7383 1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2384 -0.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5314 -2.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0210 -2.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6487 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0811 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4117 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3100 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8776 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5469 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 15 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -3.6768 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9163 -1.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6557 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1557 -0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8952 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6347 2.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8742 3.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3953 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6348 2.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6558 -0.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8441 -0.4587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8563 1.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8320 -1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3441 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5835 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3440 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6045 0.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1046 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3651 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6257 3.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4163 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6769 -3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 0 + 5 6 1 0 + 6 7 2 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 10 22 1 0 + 22 23 2 0 + 22 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.4132 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0344 -0.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4181 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3540 1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0936 1.1663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7008 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4864 2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5413 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6053 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0529 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4366 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3725 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9249 -0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8609 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7968 -2.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8657 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2493 2.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6970 2.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9297 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3774 0.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5461 -1.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0985 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7148 -3.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 2 0 + 16 17 1 0 + 17 18 2 0 + 16 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 2 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 2.6250 -2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7045 -1.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4470 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1101 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1474 -0.4512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3296 0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9652 -1.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4049 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3254 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5829 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9198 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9993 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7418 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8213 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9008 -3.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5265 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8634 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9429 3.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1209 0.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4579 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0414 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2989 -1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 21 2 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -4.3696 -2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4153 -0.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9405 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4199 0.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9863 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5526 2.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9817 -0.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4977 -0.2715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7454 1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 -1.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9771 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5023 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9817 -2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9359 -1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4108 0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9313 0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4062 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8810 3.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9359 -1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4108 -2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 8 20 1 0 + 20 21 2 0 + 20 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 3.0311 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0311 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4330 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 -0.4286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1160 0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6160 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1651 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1651 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7631 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7631 0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 -3.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0311 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0311 3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3301 1.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3301 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6292 -1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 2 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 2 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -4.3349 -3.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1484 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9618 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1574 0.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9709 2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5886 2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3930 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5795 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3839 -0.5220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4781 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2896 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1882 -1.4278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1940 -0.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4778 -1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6047 -3.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6124 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1007 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0065 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4239 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9355 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0298 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5352 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5539 1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 22 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -4.3636 -2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2689 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7676 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7900 -1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0947 -0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6107 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3207 -1.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8047 -0.7956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0233 -2.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5860 0.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2886 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2200 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7040 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2566 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3252 1.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8413 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9099 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9785 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1438 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9472 2.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9680 1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4876 0.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8167 1.0438 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 22 23 1 0 + 22 2 1 0 + 16 11 1 0 +M RAD 1 23 2 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 5.2776 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7822 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1581 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4174 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1960 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1687 -1.4426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3901 -0.5719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5194 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2609 -1.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6115 0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4681 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6895 2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0543 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1977 0.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9763 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1197 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2631 -3.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3395 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7042 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8543 2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7739 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9256 0.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2904 1.0469 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 22 23 1 0 + 22 2 1 0 + 15 10 1 0 +M RAD 1 23 2 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -0.6767 -2.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9121 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1475 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5020 -1.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7374 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6183 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2638 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0284 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6739 1.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3184 2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0294 -0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3194 1.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9160 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2704 1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3895 3.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5058 0.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9203 1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8323 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9815 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5437 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3528 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9675 -1.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5472 -3.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.6321 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8313 0.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2651 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1273 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2263 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8073 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5799 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2195 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0080 -1.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3684 -1.1224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0003 -2.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7364 0.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7288 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9562 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3166 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4495 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2221 1.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8617 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6342 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4067 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -5.3346 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5678 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9677 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2008 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0342 1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6343 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4012 -0.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0013 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8347 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4348 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7318 0.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1317 0.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5927 -1.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6706 1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5315 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7647 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1645 -2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3312 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0980 -0.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6981 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4650 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2318 3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 7 2 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8023 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1181 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3997 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7155 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7496 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4680 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5022 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1522 0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8706 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4452 0.4227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2751 -0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1654 1.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7609 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7951 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1108 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3925 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3583 -0.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0426 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0084 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9743 3.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.7967 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2555 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6145 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8439 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7144 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3554 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1260 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7670 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4021 2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1320 -0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4081 1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8213 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6918 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1803 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4097 0.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8276 1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7313 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2310 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8719 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4371 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2398 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.4400 -2.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7055 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9710 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3011 -1.7855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5666 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5019 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1717 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9063 0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5761 1.0997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2694 2.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8828 -0.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2459 1.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0196 0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3498 1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6152 0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0106 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9653 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1599 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7104 -2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7075 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.5180 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4912 0.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 1 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -8.4723 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3029 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9047 0.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7352 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9640 -2.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3370 -0.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1082 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7099 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5405 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8577 1.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0272 0.5450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0878 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9665 1.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1966 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9678 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1372 -2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5355 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7643 -0.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5948 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8236 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0525 3.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7693 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1675 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 9 22 1 0 + 22 23 1 0 + 23 6 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.4507 -2.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6806 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9106 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2691 -1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4991 -0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3705 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0119 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7820 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4234 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0593 2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7876 -0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0649 1.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1651 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0365 -0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5236 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7536 0.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1712 1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0756 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2170 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7819 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5853 -1.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.6191 -3.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6988 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7784 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2200 -1.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2996 -0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9376 1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4959 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4163 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9747 0.9150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3889 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5604 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5330 1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5466 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9883 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0679 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5095 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0217 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5209 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9351 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6921 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6406 -2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -4.5481 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0487 2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3377 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8384 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0500 2.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1274 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3719 -0.5768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3273 -2.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8713 -0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5823 -1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0816 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8699 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1589 0.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6596 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9486 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2376 3.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1261 -0.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5570 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7011 -2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9773 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6219 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5919 0.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 3 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 15 10 1 0 + 22 18 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9579 0.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9476 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4343 -0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 3.3057 3.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2071 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1085 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3554 -0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2568 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9113 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6643 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7629 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5160 0.4829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3178 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3498 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7309 1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0764 0.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0629 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2272 -1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6925 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3555 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7169 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2576 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.6347 -2.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6544 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9434 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2522 -1.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5413 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5215 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2127 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9237 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6148 1.2640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3477 2.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1180 -0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6940 1.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9830 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3613 1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3502 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 -0.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1751 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1201 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9923 -1.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.1570 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2380 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6330 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8080 -2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4230 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2481 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8531 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6781 1.1953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6106 2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7457 0.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5032 2.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8918 1.5765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1119 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5069 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6819 0.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0769 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2969 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6919 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4618 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0668 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 16 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -6.0891 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7211 -0.4734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5697 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2016 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9849 0.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6168 1.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5999 0.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2773 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4772 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8167 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6653 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8820 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2501 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4015 -0.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1848 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3361 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4875 3.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1362 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5043 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 19 2 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.9445 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4451 -0.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7571 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2860 -1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1396 -0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1811 0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8482 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5859 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7470 1.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0093 0.3674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8196 1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2715 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2009 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4631 -2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7961 -2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8667 -0.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6045 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6751 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7458 3.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3793 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8319 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 1 0 + 22 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.6216 -3.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3962 -2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1708 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6706 -0.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4452 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7201 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2203 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4457 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9460 0.4367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9746 1.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9174 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5537 0.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3284 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8281 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5532 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0529 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8275 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3273 -0.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2788 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4343 -0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3551 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0958 -1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -0.8589 -2.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0733 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2877 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6574 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8718 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7165 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3468 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1324 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7627 1.0687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1512 -0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3741 2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3930 1.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8214 0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6661 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8806 -1.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2503 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4647 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8344 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9897 0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7753 1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4056 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1912 1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3464 2.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 22 13 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -4.5528 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4434 1.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0143 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9049 0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2245 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1151 -1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3139 -1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8579 0.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7699 -2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7429 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8523 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2813 -1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6009 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4915 1.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0625 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9531 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8437 2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6535 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2708 -2.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7618 -2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0659 -0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7629 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 2 1 0 + 15 10 1 0 + 22 18 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3993 3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3098 2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7328 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6434 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1429 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6406 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4486 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2143 -1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7992 -1.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3393 -0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3159 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6373 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4778 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2012 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3398 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7548 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0313 0.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8928 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1694 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 -3.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 4 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 6 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 7 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.3993 3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3098 2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7328 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6434 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1429 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6406 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4486 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2143 -1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7992 -1.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3393 -0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3159 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6373 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4778 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2012 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3398 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7548 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0313 0.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8928 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1694 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 -3.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 4 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 0.7760 -2.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5863 -2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9485 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1734 -2.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5357 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6730 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4480 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0858 0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8609 0.8959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7266 2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0049 -0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3641 1.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3837 3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8182 4.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8162 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6819 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7845 1.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2293 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2112 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6560 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1190 -3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1372 -1.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6924 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 17 12 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 0.2927 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1880 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6166 -2.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0973 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6302 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6824 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2016 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2538 1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4164 2.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0912 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3059 2.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1748 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2390 3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5732 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3337 1.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3908 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9977 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0549 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5050 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8981 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8410 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8513 0.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 23 1 0 + 8 3 1 0 + 23 13 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 6.9895 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5113 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0409 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0488 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5784 -0.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1002 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0923 1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5627 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3155 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7864 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6298 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3623 -0.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8326 0.0510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5360 1.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1293 -1.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3030 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7813 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2516 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2437 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7655 -0.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2951 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8169 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3387 -3.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 7 1 6 + 8 9 1 0 + 9 10 1 0 + 10 11 1 1 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 8 3 1 0 + 21 16 1 0 + 10 5 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.1885 -3.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2966 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4047 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8343 -1.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9424 -0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6209 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0832 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6536 0.7383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1078 2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1994 -0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7760 1.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0975 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5271 3.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0106 3.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8841 0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3533 0.4837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0948 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5855 -0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0838 -1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7175 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4136 -2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 21 16 2 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.7967 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2555 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6145 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8439 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7144 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3554 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1260 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7670 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4021 2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1320 -0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4081 1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8213 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6918 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1803 1.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4097 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8276 1.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7313 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2310 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8719 -1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4371 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2398 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 21 16 2 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.3173 -3.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4350 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5527 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9779 -1.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0956 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7881 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3629 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2452 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8200 0.7119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2878 2.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3523 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6052 1.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0644 2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1791 3.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5644 2.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0322 1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4602 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8213 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8258 -1.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1271 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1315 -3.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4238 -1.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 18 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9152 -2.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0215 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1278 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5582 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6646 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3405 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9101 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8038 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3734 1.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8250 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9217 -0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0570 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1633 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8393 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5937 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0691 2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5690 2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0207 0.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7999 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7874 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0802 -2.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4822 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9152 -2.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0215 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1278 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5582 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6646 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3405 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9101 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8038 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3734 1.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8250 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9217 -0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0570 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1633 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8393 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5937 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0691 2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5690 2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0207 0.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7999 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7874 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0802 -2.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4822 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.9067 -3.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8732 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8396 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3163 -1.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2828 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7726 1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2959 1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3294 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8527 0.8461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1161 2.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5893 -0.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6240 1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2788 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7647 2.2532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0281 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3776 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4852 -1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6194 0.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7050 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 -1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6831 -2.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1096 -1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 15 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6507 1.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4371 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3219 -1.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 17 13 2 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.9231 -3.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8346 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7461 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2335 -1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1450 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5690 1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0816 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1701 0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6827 0.6630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8764 2.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4890 -0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8048 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5223 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9968 1.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1905 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5078 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5450 -1.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7878 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8358 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5604 -1.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 15 19 2 0 + 19 20 1 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 15 22 2 0 + 8 3 1 0 + 22 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9579 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 -0.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9476 -1.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.5147 -3.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5417 -2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5687 -1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0290 -1.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0561 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6228 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1625 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1354 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6751 0.6663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0179 2.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3323 -0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7852 1.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3662 2.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8610 2.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2037 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5866 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7749 -1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1578 -1.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9208 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 15 19 2 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 1 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 15 22 2 0 + 8 3 1 0 + 22 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 15 22 2 0 + 8 3 1 0 + 22 12 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -1.8765 -2.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0013 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1262 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5480 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6728 -0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3759 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9541 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8292 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4074 1.0606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9294 -0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8854 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9856 1.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1392 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1577 -0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5610 1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6859 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5443 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9207 -2.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9130 -0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4129 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1497 0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3865 1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8866 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1499 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 8 3 1 0 + 24 16 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -1.7824 -3.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5784 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3744 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8734 -1.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6694 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9663 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4673 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6713 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1722 0.2770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2259 1.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1186 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3268 0.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2513 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6604 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9047 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8013 -2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0456 -3.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4537 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6068 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6849 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3208 3.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8785 4.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8004 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1645 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 14 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 8 3 1 0 + 24 12 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -0.5252 2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2602 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7597 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5451 0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9728 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1147 -1.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3926 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8314 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9181 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5661 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1273 1.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0406 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4538 0.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9532 0.3117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9944 1.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9120 -1.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4527 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2381 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7375 1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4515 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6662 -1.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1667 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3813 -2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5959 -3.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 2 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 2 0 + 14 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 3 0 + 12 4 1 0 + 22 17 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 5.8195 2.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4238 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2501 3.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2017 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8059 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5411 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3834 0.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0688 0.5066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4447 -0.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6928 1.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5209 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9214 2.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3735 2.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4251 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0246 0.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5725 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1720 -1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7715 -3.0782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9328 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2632 -2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0908 -3.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5880 -3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2576 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4300 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 7 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 5 1 0 + 16 11 1 0 + 24 19 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 0.3264 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0891 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2266 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6422 -3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9202 -1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7827 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7482 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9412 1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7501 3.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9431 4.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3114 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4578 -0.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0418 -0.0561 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0073 -1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0763 1.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5414 -0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2613 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7609 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5406 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8206 1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3210 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6011 2.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8812 3.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3672 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 7 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 12 24 1 0 + 24 2 1 0 + 24 6 2 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -7.3378 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4079 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9623 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0325 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5482 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9938 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5871 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3390 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0056 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2537 0.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5983 0.2541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9335 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2631 1.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9429 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0395 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3841 -2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6322 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5356 -0.2435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0944 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9979 3.4151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6475 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0916 -1.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9237 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 2 1 0 + 24 6 2 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -1.8822 -2.9132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0074 -1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1327 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5543 -1.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6795 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3832 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9616 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8363 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4147 1.0195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9361 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8933 2.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9931 1.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1322 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5538 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6790 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5380 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9147 -2.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9065 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4065 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1427 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3790 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8791 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1429 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 15 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -1.9267 -3.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6354 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3441 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8434 -0.9766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5520 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7614 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2622 1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5535 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0543 0.2036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0070 1.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1016 -1.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4450 0.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2880 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7285 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9136 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7098 -3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8950 -3.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7757 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9216 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6561 3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2448 3.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0990 2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3645 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 14 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 12 1 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -1.3674 -3.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4398 -2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5123 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9567 -1.3892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0292 -0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6571 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2126 1.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1402 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6957 0.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2914 -0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1001 2.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2513 1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8211 0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2656 0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6377 2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0821 2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1546 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6134 -1.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6825 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2762 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3380 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 22 14 1 0 + 22 18 2 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.0598 -3.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3453 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6308 -0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0489 -0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3344 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2018 2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7838 1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4983 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0802 -0.0327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5912 1.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5693 -1.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3378 -0.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7757 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2754 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7645 -0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1455 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3430 -0.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7241 -0.2977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3290 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1315 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7505 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5669 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 16 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 12 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -2.2871 -3.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1621 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0370 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5296 -0.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4046 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7869 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2942 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4193 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9267 0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7782 -0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0752 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4340 0.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4409 -0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9335 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9310 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3047 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6716 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8900 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7415 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3746 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1562 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6907 1.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 22 14 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -2.6775 -3.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8475 -1.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0175 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3932 0.5301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5632 2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3575 2.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9818 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8118 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4362 0.2266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0341 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1618 1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9395 -0.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2644 -1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2706 -2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1993 -2.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7575 -1.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3554 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7779 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0767 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9531 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5307 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2319 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 12 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 1.9471 3.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9231 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8991 0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3736 1.1493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3496 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8511 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3767 -1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4007 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9262 -0.8169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6505 0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2020 -2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4518 -1.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5242 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0258 1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9986 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4971 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9715 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9475 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4471 -0.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8754 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6406 1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4491 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9746 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 15 1 0 + 22 18 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -3.9920 -3.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9989 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0059 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3084 0.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3154 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0198 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7173 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7103 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4078 -0.1233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6639 1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1518 -1.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1053 -0.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0584 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5270 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2710 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7368 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1937 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6594 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6683 -0.4048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1163 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1848 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7190 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2621 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 17 21 2 0 + 21 22 1 0 + 22 23 2 0 + 8 3 1 0 + 23 12 1 0 + 23 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 1.9463 3.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9222 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8981 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3725 1.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3484 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8498 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3753 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3995 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9250 -0.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6494 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2005 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4505 -1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5254 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9998 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4984 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9729 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9488 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4483 -0.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8765 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6416 1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4502 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9757 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 + 21 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.5162 -3.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6171 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7181 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0647 0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1657 1.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9201 2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5735 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4725 0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1260 -0.0971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4651 1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7868 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2206 -0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4775 -2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9624 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6232 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0661 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4326 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8755 1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9519 0.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3561 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9132 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5468 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 17 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 12 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 1.9463 3.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9222 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8981 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3725 1.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3484 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8498 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3753 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3995 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9250 -0.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6494 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2005 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4505 -1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5254 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9998 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4984 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9729 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9488 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4483 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8765 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6416 1.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4502 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9757 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 14 1 0 + 21 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -3.8355 -2.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7069 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5782 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8081 0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6794 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3209 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0909 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2196 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9897 -0.2044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1310 1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8484 -1.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2402 -1.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2685 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7035 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5622 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0508 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6350 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7306 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3148 2.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8033 2.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2420 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6578 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 18 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 12 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 5.8044 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3570 0.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2923 1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6751 3.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8449 1.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4622 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5268 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8509 -2.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3685 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1282 -0.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2108 -0.1442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5349 1.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8868 -1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5499 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6341 2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9731 2.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2281 1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1439 0.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8048 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7207 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6365 -3.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9742 -0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0389 -1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 1 0 + 22 23 2 0 + 22 2 1 0 + 10 6 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + -2.1586 3.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3587 1.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1712 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2162 1.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4036 0.4843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4871 -0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3202 1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3910 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5785 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9659 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1659 -0.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9785 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1785 1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3786 3.1111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3713 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7587 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2634 -2.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7628 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1847 -1.1555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9461 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7461 1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9335 2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 2 1 0 + 13 8 1 0 + 21 17 2 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0834 0.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 19 21 1 0 + 15 22 2 0 + 8 3 1 0 + 22 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -4.6763 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5458 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0455 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0733 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3463 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8575 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2716 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0454 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5342 -0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7172 -2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3512 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0230 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9259 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4147 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0006 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0977 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6089 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7060 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8031 3.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3694 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1421 2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1716 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 23 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.4758 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2387 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2095 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7365 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1224 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5219 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6891 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7541 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8630 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8006 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8051 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6989 0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7507 -0.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3648 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1365 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2002 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5908 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0403 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0992 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7086 0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2591 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8685 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4778 3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 5 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 12 2 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -4.6763 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5458 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0455 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0733 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3463 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8575 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2716 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0454 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5342 -0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7172 -2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3512 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0230 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9259 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4147 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0006 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0977 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6089 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7060 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8031 3.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3694 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1421 2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1716 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 0.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 1 0 + 20 22 1 0 + 20 23 1 0 + 23 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.4758 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2387 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2095 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7365 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1224 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5219 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6891 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7541 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8630 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8006 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8051 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6989 0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7507 -0.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3648 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1365 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2002 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5908 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0403 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0992 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7086 0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2591 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8685 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4778 3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 5 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 3 0 + 12 2 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.5525 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9105 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3021 -2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4044 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0352 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5292 0.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1720 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6780 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8052 2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2282 1.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0472 -0.2023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4468 -0.3366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5810 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3125 -1.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9407 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5715 -1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0655 -1.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9287 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2980 0.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8040 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 2.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5425 3.4778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 11 2 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 5.5437 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0528 -0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4743 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7083 -1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4601 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1156 -1.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1326 -0.5602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3007 0.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9645 -1.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3808 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2844 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5326 2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8772 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9735 0.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7253 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8216 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9180 -3.3871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5565 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9010 1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0126 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9370 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1492 0.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 1 0 + 19 20 1 0 + 19 21 1 0 + 19 22 1 0 + 22 2 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.7856 -3.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1835 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5814 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0328 -0.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4307 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3772 2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9257 1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5278 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0764 0.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3022 1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4549 -1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3751 -0.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7730 -1.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2244 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2780 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8801 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4286 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0307 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0843 3.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -2.5982 -3.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8798 -1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1613 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5780 0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8595 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7243 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3076 2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0261 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6094 0.0745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1165 1.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1022 -1.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8073 -0.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0889 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5056 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6408 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3593 0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4945 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9112 0.5568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2129 2.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9425 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 16 20 1 0 + 8 3 1 0 + 20 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.8351 -3.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5015 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1679 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6649 -0.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3313 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5006 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0036 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3372 0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8402 0.3786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7454 1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9351 -1.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6568 0.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3231 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8201 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6508 0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1478 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8141 -1.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9784 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9844 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4874 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 15 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.3534 -3.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0843 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8153 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3151 -0.8260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0461 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2772 1.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7774 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0464 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5466 0.4182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5247 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5685 -1.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9533 0.3964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6842 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1841 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9529 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4528 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1837 -0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2220 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7221 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 15 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -1.1917 -3.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8535 -2.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5153 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0120 -0.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6739 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8390 1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3424 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6805 0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1838 0.3739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0840 1.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2837 -1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3128 0.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9747 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4713 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3062 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8028 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6443 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1477 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5512 -0.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 6 + 17 19 1 0 + 19 20 2 0 + 8 3 1 0 + 19 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 6 + 15 17 1 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 1 + 15 17 1 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 6 + 17 18 1 0 + 17 19 2 0 + 8 3 1 0 + 16 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 15 13 1 1 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 17 18 1 0 + 17 19 2 0 + 8 3 1 0 + 16 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 15 13 1 6 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8574 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 1 + 17 18 1 0 + 8 3 1 0 + 16 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 14 13 1 6 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 1 + 15 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 6 + 15 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M ISO 2 12 14 14 14 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.3606 0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2099 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0592 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6505 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1351 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1659 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7582 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9089 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3175 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5755 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4248 1.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0161 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1346 1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2853 2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 -0.8223 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M CHG 1 17 -1 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 8 3 1 0 +M CHG 1 16 -1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M CHG 1 20 -1 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.6218 -1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5155 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0851 -1.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9788 -0.2691 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9917 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9658 -1.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4987 -1.0514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8228 -2.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1747 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9633 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9762 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4408 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8925 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8795 1.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4150 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4020 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3891 2.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8724 0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1965 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6269 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 4 18 1 0 + 18 19 1 0 + 19 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 -0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2901 -0.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 16 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 -0.5943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9687 -0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1503 -2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8762 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 16 18 1 0 + 16 19 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 0.0251 -2.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2065 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4381 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7954 -1.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0271 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9014 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5441 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3124 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 1.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5937 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4022 1.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6338 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5081 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7397 -1.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9714 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8835 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5960 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9911 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1168 3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2227 0.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 15 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -1.0458 -2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2137 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3816 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7807 -1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9486 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7174 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3183 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1504 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7513 0.9943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2921 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2105 -0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3521 1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8158 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2149 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3828 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7819 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9498 -0.2071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1177 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8911 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0085 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 17 19 1 0 + 17 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2901 -0.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 16 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8626 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4094 -0.0390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5346 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4014 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4175 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 0.0251 -2.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2065 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4381 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7954 -1.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0271 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9014 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5441 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3124 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 1.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5937 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4022 1.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6338 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5081 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7397 -1.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9714 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8835 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5960 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9911 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1168 3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2227 0.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 15 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 0.0770 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 14 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 -0.5943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9687 -0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1503 -2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8762 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 3 16 1 0 + 16 17 2 0 + 16 18 1 0 + 16 19 1 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 15 18 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 2.6827 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1834 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5020 -0.6819 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9565 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 -2.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8687 0.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 1 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 17 20 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 2 0 + 15 17 1 0 + 15 18 1 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.9430 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4976 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4276 -0.3096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4789 0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3763 -1.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0759 -1.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4514 -2.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2996 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5282 -0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5795 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0317 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4326 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3813 1.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9291 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8778 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1736 2.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3577 0.7417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7332 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 3 17 1 0 + 17 18 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.8170 1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3245 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4488 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9563 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0806 -0.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6974 -1.8671 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3302 -2.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0647 -1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3143 -3.2344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4120 -0.3504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5614 -1.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2625 1.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9045 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7802 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2727 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8896 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5214 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6457 2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7700 3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 2 0 + 5 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 7.7957 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5533 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2042 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9618 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6127 -0.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3703 0.3681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1280 1.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2109 1.6105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5298 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9664 -0.7675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0731 -2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8597 0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4626 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3031 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7993 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4550 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6145 0.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1183 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2777 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4372 3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 6.1759 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0173 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2631 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6129 -0.2325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4543 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1086 -1.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5130 -1.0840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0400 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9860 0.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9174 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0759 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4803 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7262 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5676 1.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1632 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0046 1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8461 2.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3671 1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5256 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9627 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 4 19 1 0 + 19 20 1 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0841 1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4205 0.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1016 2.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7394 -0.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7586 -0.5754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6802 -2.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8369 0.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2565 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9376 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4356 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2524 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5713 0.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0734 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3922 1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7111 3.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7569 0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8353 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1717 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4298 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3515 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0150 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 13 8 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 0.8660 -1.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6106 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0871 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0542 -2.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5307 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0402 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0732 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5966 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6295 1.2342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7762 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4829 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6625 2.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8141 2.1166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5499 0.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0783 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2906 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8001 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2767 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7862 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8191 -2.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2627 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 -0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8973 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0790 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4700 -1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6517 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4425 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0515 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8698 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4788 0.9313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0403 2.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9174 -0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0879 1.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0939 0.5689 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1700 -0.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0177 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2756 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0663 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2480 -2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6390 -2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8482 -0.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6665 0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8758 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0850 3.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 7 2 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.3101 -2.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5530 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7959 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1446 -1.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3875 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2818 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9331 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6902 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3415 1.1201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9981 2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6850 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0072 1.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2501 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4104 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0898 2.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4930 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3873 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6302 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9789 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0847 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8417 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9475 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.1835 -3.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0913 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9991 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4871 -0.9273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3948 0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8146 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3265 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4188 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9307 0.8341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1198 2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7417 -0.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5573 1.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4651 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8848 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7925 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2806 -2.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8608 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9531 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5334 1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1137 2.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9166 0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1502 1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 19 21 2 0 + 19 22 2 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.3590 -2.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6219 -1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8849 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2172 -1.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4802 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4108 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0784 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8155 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4831 1.1608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1722 2.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7940 -0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1508 1.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1122 1.0406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3029 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9215 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3751 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3057 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5687 -2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9010 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9704 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3028 0.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7075 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.0602 -2.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1661 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2721 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7026 -1.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8086 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4839 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0533 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9474 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5168 1.0696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9679 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0658 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0863 1.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0197 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6950 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8009 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2315 -1.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5562 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9867 0.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4173 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4378 -1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5357 1.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4502 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 17 22 2 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 6.3324 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 22 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3324 -1.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.2519 -2.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5978 -1.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9437 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1902 -1.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5361 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6356 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3891 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0432 0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7968 1.2130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6313 2.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9623 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5503 2.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8951 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2410 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4874 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8333 -0.6012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1793 -1.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1712 -1.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4955 0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3879 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0420 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 17 20 2 0 + 16 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.0240 -2.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2640 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5520 -1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8618 -1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1498 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1281 0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8183 1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5303 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2205 1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9516 2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4894 -0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0893 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3773 1.1230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6086 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1461 2.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6654 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6436 -1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9316 -1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2414 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2632 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9751 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 6.3324 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 1.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 5 21 1 0 + 21 22 2 0 + 22 2 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.1871 -2.6643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0764 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3399 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6718 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9353 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8670 0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5351 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2716 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9397 1.1410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6298 2.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2497 -0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3921 1.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6557 1.0226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4640 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9192 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3159 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2677 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4593 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0079 -1.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.4813 -2.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7185 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9182 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2978 -1.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4976 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3177 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9381 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7384 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3588 1.0813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9476 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2301 -0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0208 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2205 0.7698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3202 -0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1209 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4203 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9095 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0091 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 + 18 16 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6337 1.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 9 11 2 0 + 9 12 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 2 0 + 13 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.9279 -3.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7511 -1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5744 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7760 0.8413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5993 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2209 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0193 2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1960 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9944 -0.3626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0966 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8923 -1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2072 -1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0305 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5856 -0.6688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9939 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1773 -2.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9639 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1655 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5439 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7207 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5190 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1407 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 2 0 + 14 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.0140 -3.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8996 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7853 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2765 -0.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1622 0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5566 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0653 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1797 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6884 0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8501 2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5267 -0.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1971 0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6885 -0.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1798 -0.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0181 1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3414 -1.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6710 -0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5567 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0479 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6535 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7679 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2766 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 2 0 + 14 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 -0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2901 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 2 0 + 16 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2901 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 2 0 + 16 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8626 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4094 -0.0390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4014 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4175 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5346 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 2 0 + 15 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 0.0770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 2 0 + 14 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 3 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.7727 -0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 -0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 0.0770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 2 0 + 14 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 -0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 -0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.9518 -2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 1.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 -1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.9518 -2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0008 1.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 -1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 0.0658 -2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1348 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3354 -0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7145 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9151 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7366 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3576 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1570 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7780 1.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3681 2.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1878 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6011 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8017 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6232 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8238 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2029 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6454 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1807 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3591 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3813 0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4198 0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 13 19 1 0 + 19 20 2 0 + 19 21 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.1035 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1443 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5665 -1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6904 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3920 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9697 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8458 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9001 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 -0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1226 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5449 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 -0.0474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0910 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 0.0658 -2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1348 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3354 -0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7145 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9151 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7366 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3576 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1570 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7780 1.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3681 2.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1878 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6011 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8017 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6232 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8238 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2029 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6454 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1807 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3591 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3813 0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 15 17 1 0 + 13 18 1 0 + 18 19 2 0 + 18 20 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 0.8703 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9482 1.7767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2845 1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5428 1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3624 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1041 -1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2322 -0.5378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9137 -1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4493 0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5684 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6463 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9826 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2409 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1630 0.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8268 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 -2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6709 -3.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6986 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7765 -2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9570 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.1138 3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0914 2.6163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5307 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5082 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9475 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3868 -2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5133 -1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5843 -0.7666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6067 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4382 0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6818 0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3451 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4427 2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8769 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2136 0.8390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1161 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4527 -1.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7894 -3.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3817 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4793 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7184 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.9528 3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6552 2.4694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6581 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3605 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3634 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6639 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9614 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9586 0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2619 -2.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0658 -2.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2347 -1.2881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9822 -2.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4872 0.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5352 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8328 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1333 -0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1361 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8386 1.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5381 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2405 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0571 2.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6753 -0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6753 -0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4995 0.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 4.8920 3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6010 2.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1811 1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8901 0.2658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4703 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1792 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2406 -2.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3695 -1.1854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3572 -2.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3817 -0.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4983 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9182 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0470 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7560 1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3361 2.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2073 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7874 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6324 2.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3081 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0171 -4.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7280 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 20 2 0 + 19 21 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 2.7260 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9707 1.7315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8114 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0562 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8969 -1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5071 -1.1241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0351 -2.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0209 0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9111 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0704 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4744 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7191 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5598 1.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1558 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9965 1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1627 2.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4602 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7049 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6194 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 1 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 4 17 1 0 + 17 18 2 0 + 17 19 1 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6312 -0.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1067 1.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 2 15 1 0 + 15 16 1 0 + 15 17 2 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.7243 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6512 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2070 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1339 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5050 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6897 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3186 1.1922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6165 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8277 -0.9039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2330 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4224 0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2719 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3450 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7892 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1603 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0872 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6430 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4967 3.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 -1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 1.7261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 17 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0224 0.8764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -6.8249 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5705 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3162 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5618 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0618 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3162 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8162 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0618 1.8897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0706 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4294 -0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4345 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4244 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9294 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6750 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9294 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1838 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6838 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9382 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1925 3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 22 2 0 + 22 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 5.5201 -2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9167 -1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8621 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3565 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9054 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5089 -1.2706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1491 1.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6002 0.8628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2203 -0.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9801 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0513 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1059 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5570 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9535 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8990 -1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4479 -0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3933 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3388 -3.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7530 2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2041 2.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2587 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 3 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3123 0.1112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 16 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -7.6124 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6947 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2083 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6397 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1533 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2355 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7491 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1805 1.5844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1687 -0.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6551 -0.7885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4535 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8567 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1415 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0592 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5456 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1143 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1965 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7101 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7923 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8745 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8041 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2905 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 21 1 0 + 21 22 2 0 + 22 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 15 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3123 0.1112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3044 2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 1 0 + 17 19 2 0 + 16 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.7069 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0265 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4556 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7752 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6658 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2368 1.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9171 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4881 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1685 -1.8998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3787 0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0503 0.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5943 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5063 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4793 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7989 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2279 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3373 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0177 0.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5887 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2691 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9494 3.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 7 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3536 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 8 3 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 12 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 -0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4202 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6952 -0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 -1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -3.8511 -1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4878 -2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4878 -2.3896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2867 -1.4089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 16 18 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 -2.9839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -3.8429 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2267 2.5114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 3 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 1.1089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4926 -2.9839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7714 2.0478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 2 0 + 2 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 1.0710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.1326 -3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2257 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3189 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7550 -1.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8482 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5053 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9761 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5400 0.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9732 2.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1068 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8961 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2390 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6751 3.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1458 3.5976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9893 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6464 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7396 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1757 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5186 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4254 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 12 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8779 -0.6142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3673 1.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 8 3 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 4.7258 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7941 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3463 -1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3102 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 1.6372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3785 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9307 -2.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1054 -0.7139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3245 -2.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1137 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5893 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5210 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0049 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5572 -0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6255 1.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1415 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2099 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2782 3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 5.8846 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4363 0.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0502 1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 -0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7601 -2.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9257 -0.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8635 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 -0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9752 -2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1944 0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0331 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 -1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9297 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8675 1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4192 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3569 2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2947 3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3373 -1.6087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -1.0710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 1.4997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -3.3178 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8739 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5036 -0.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5773 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2071 2.1531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0213 0.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0950 1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0597 0.0582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4658 1.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3465 -1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3843 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7546 1.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1985 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2723 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 -0.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4580 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0878 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7175 -3.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 3 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.1607 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7065 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6609 -0.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2067 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7981 1.3319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1611 -1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5697 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2931 -0.8192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6609 -2.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0746 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7473 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7929 -1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2472 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6558 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6102 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1560 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1103 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0647 3.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2759 0.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5970 -2.0206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7646 -0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -1.8731 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6448 -0.6395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8145 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5862 1.7820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2126 -0.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3823 0.6949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2467 -0.0959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7903 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2968 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1513 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3796 1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7777 2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9474 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7191 0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3211 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0928 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8645 -3.4564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 2 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 -0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1342 1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 -1.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.8570 -3.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7594 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6619 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1507 -1.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0532 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4667 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9779 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0754 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5866 0.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7690 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4041 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9023 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4887 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5863 3.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9776 2.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5641 3.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8047 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2183 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1207 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6096 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1960 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2936 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 12 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8829 -0.7602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3698 1.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2936 1.7798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8571 -0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1342 -1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0315 0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1096 1.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -3.3522 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8718 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9224 -2.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3407 0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7705 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7198 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3015 -0.3553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1398 0.3692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1017 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3813 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6202 0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1513 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6317 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5811 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5695 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0385 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5074 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 4 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -4.7198 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7705 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3015 -0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3407 0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8718 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3522 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9224 -2.4365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1398 0.3692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1017 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3813 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6202 0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1513 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6317 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5811 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5695 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0385 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5074 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 5 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 6.5842 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5190 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9010 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0718 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5593 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 1.1673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4941 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 -0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3475 -2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5586 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4003 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4655 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9127 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2947 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2295 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7823 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6519 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.0956 -3.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9651 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8345 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3278 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1972 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5734 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0801 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2107 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7174 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8592 2.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5756 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7759 0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3997 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8930 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5168 3.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7624 1.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6453 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0215 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8910 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3842 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0081 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1386 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 12 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -2.5442 -3.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9972 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4502 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9150 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3680 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3561 2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8912 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9734 0.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6507 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2961 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4915 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5034 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9683 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4213 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8861 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8980 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4451 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9802 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9445 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4093 -1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0674 -2.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 12 20 1 0 + 20 21 1 0 + 20 22 2 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0508 -1.2617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9447 0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 -0.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 8 3 1 0 + 22 17 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M ISO 1 13 14 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 3 + 13 14 1 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 -0.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 6 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 5 18 1 0 + 18 19 2 0 + 18 20 1 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0411 0.6587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6686 -0.8376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3728 -0.0408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0411 0.6587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 1 0 + 13 17 1 0 + 17 18 2 0 + 17 19 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5996 2.2003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 1 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 3.1722 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6806 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7980 -3.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0714 -0.7354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9539 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3448 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2273 3.0611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4456 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3282 1.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0548 -1.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4203 -0.5776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5781 -2.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2624 0.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9119 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7945 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2861 -1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8953 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0127 1.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5211 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6385 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7560 3.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 8 10 2 0 + 4 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8344 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6626 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 -1.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9935 1.4909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 6 + 6 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 2 0 + 16 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7825 1.7039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 0.1045 -2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1593 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5777 -1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7096 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4232 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0048 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8729 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4546 1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9427 2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0336 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9638 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0957 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8093 -0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9412 -1.8880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5140 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6460 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0643 0.5607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 0.5299 -2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7390 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0079 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3351 -1.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6040 -0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5456 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2184 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9495 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6223 1.1055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3212 2.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0766 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7049 1.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7633 3.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9738 1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3668 1.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3264 0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5264 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0828 -2.2540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -0.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9195 -1.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -1.1220 -3.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1267 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1314 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5984 -1.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6031 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1409 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6739 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6692 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2023 0.8251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5155 2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8891 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2647 1.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2694 0.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7363 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3452 1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8371 1.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1503 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5212 -0.5227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8519 -0.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6965 -2.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 8 3 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.4974 -2.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4986 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4997 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9677 -1.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9688 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5021 1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0342 1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0330 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5651 1.0303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8736 2.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2565 -0.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9029 1.3389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9040 0.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5889 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2172 -1.8516 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8862 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0032 -0.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3962 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1491 1.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6491 1.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.5425 -2.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7644 -1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0713 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3624 -1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6693 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6851 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3941 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0872 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7962 1.2461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5599 2.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0325 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4948 2.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8017 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1655 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1810 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4448 -0.5128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8215 -1.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9964 -1.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9743 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 2 0 + 16 19 1 0 + 8 3 1 0 + 19 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.9577 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1302 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4371 -0.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1408 -1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6507 -1.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0262 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5558 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0772 1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5639 -1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 -0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2029 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6102 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3770 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3688 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8393 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3178 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3260 1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8556 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8637 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8718 3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 6 2 2 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6507 1.7108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4371 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 1 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 -1.5041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 8 3 1 0 + 17 13 2 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.9696 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8757 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7818 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2701 -1.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1762 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5940 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1057 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1996 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7113 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8983 2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5243 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7770 0.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3592 2.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6831 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1009 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1714 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8949 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3681 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5551 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1975 -1.2194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.5890 -2.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7622 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9354 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3314 -1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5046 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2818 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8858 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7126 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3165 0.9658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8652 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7678 -0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0795 1.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2527 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6488 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8716 2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8220 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2677 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0947 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1600 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7554 -1.3047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5481 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 -0.6733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 21 17 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.8401 -3.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8087 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7774 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2536 -1.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2222 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7146 1.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2384 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2698 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7936 0.9129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0598 2.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5274 -0.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6826 1.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6512 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1436 -1.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1123 -2.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1274 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7798 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2660 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5321 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2104 -0.7379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 13 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 8 3 1 0 + 20 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9579 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9476 -1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 1 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 6 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5481 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 -0.6733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 8 3 1 0 + 21 17 1 0 +M END +$$$$ + + RDKit 2D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 13 20 1 0 + 20 21 2 0 + 20 22 1 0 + 8 3 1 0 + 19 15 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 -1.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 8 3 1 0 + 18 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6346 -0.3523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2897 -1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 8 3 1 0 + 19 15 2 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5481 0.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 17 2 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5481 0.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 13 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 8 3 1 0 + 21 17 2 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -4.8807 -2.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4151 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9496 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9517 1.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4861 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0184 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0163 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4819 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4798 -0.6414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3637 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5960 -1.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4777 -1.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9900 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9920 -2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4597 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9253 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2965 -0.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1418 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2580 2.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6751 1.5859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9232 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4555 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 6 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 1 0 + 21 22 1 0 + 8 3 1 0 + 22 13 1 0 + 21 16 2 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -4.6243 -3.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3946 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1649 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3338 0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1041 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7055 2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5367 1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7664 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5975 -0.5462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6574 0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5376 -1.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4286 -1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9699 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3533 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8510 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3932 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2307 -1.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8755 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8156 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2979 -0.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2734 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7911 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 6 + 19 21 1 0 + 21 22 1 0 + 8 3 1 0 + 17 13 1 0 + 22 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -0.0459 -2.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3745 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7031 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9704 -2.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2990 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3603 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0929 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7643 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4970 1.0513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6946 -0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2994 2.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2297 1.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2909 3.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0989 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3165 -0.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7952 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5976 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0964 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7927 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9903 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4915 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4432 1.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 22 14 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -2.2871 -3.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1621 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0370 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5296 -0.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4046 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7869 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2942 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4193 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9267 0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7782 -0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0752 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4340 0.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4409 -0.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9335 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9310 -1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3047 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6716 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8900 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7415 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3746 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1562 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6907 1.0719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 8 3 1 0 + 22 14 1 0 + 21 16 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.8732 2.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0682 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3860 0.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1119 -1.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6246 -1.5326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9796 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5048 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0049 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5301 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0300 -2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9447 -0.7702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2188 -2.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6705 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4194 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3942 -1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8689 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3689 0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3941 1.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9194 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9446 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9698 3.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 2 2 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -2.4324 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0805 1.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9870 0.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1305 -0.8176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6946 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4995 -1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6870 -2.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1169 -0.7081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0782 -1.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4608 -1.0328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0426 -2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8790 0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8434 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0385 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4211 -0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6085 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4134 1.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0308 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8357 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6405 2.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 6 2 2 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -3.8691 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6705 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8588 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6601 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2732 1.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0849 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6980 1.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4902 0.5717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4252 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4057 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6785 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4799 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0551 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2537 -0.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0654 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2641 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4627 3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2836 -0.5710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 6 19 1 0 + 19 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 0.0782 -2.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0269 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1320 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5630 -1.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6681 -0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3423 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9113 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8062 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3753 1.0868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8252 2.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0746 -0.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0556 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1608 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6309 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2540 2.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3685 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3542 -1.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9898 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6837 -1.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 8 3 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7293 -1.0695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 13 12 1 1 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8284 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 8 3 1 0 + 17 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9432 1.4062 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 -1.1401 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 8 3 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 -0.0770 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 + 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + -3.9037 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6131 0.8753 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 + -3.3224 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0847 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1415 1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1540 0.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6381 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1097 -1.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6506 -2.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3176 0.3275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0269 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6082 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7891 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2732 2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7448 2.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7323 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2482 -0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7766 -0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2925 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8085 -3.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 2 0 + 6 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 5.6369 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2430 -0.0134 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 + 4.8491 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6904 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7957 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7308 -0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2835 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9010 1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2187 -1.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2287 -0.9446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6226 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8348 0.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6760 -0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7409 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1882 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5707 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5059 1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0586 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9937 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9289 3.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 7.9637 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4878 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9819 0.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5061 0.6279 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 + 4.2381 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7740 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0302 0.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0602 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5843 0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3857 -1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8615 -0.8566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1295 -2.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5936 0.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3374 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3074 -1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7833 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2891 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3192 1.0915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8433 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8733 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9033 3.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 4.2087 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4089 -0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6092 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8955 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9224 0.0651 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 + 3.1226 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7221 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4358 0.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5191 -0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9675 -0.7217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7673 0.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4541 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3708 -1.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8573 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4272 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5105 1.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0240 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1073 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1906 3.2407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7872 -0.0770 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 + 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3068 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -4.1792 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 4 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0303 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 6.4130 1.5635 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9134 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1312 2.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1961 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9783 -1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6966 0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9144 1.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9792 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7614 -2.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4797 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3025 0.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2376 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5445 -3.7808 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7372 -2.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5194 -1.2584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7993 -2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2395 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3016 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8011 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5833 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8660 2.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3664 2.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5842 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0847 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4148 1.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 15 17 2 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 3 0 + 23 18 1 0 +M END +$$$$ + + RDKit 2D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 4.6032 3.2715 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2276 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2974 0.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7821 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7123 2.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4065 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4763 -1.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9610 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1088 0.6169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5854 -1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8600 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9299 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9813 -2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8785 -0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9997 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4452 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5150 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1394 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6939 2.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6241 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1786 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2668 2.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6553 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1007 -2.5373 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2796 -4.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 10 23 1 0 + 23 24 1 0 + 23 25 1 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 3.1182 4.0704 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9735 3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5616 3.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2406 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6524 1.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0959 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3160 1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3630 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2183 -1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1935 -1.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7002 -2.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6869 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6054 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7501 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1619 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4291 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2843 1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8725 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7278 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5831 2.6383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9195 -0.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0420 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4538 -3.3098 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8972 -3.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 2 0 + 10 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 3 0 + 8 21 1 0 + 21 22 1 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 18 13 1 0 +M END +$$$$ + + RDKit 2D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.3482 0.4549 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 3 0 + 13 8 1 0 +M END +$$$$ + + RDKit 2D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 4.6954 -0.3113 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 2 0 + 4 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 3 0 + 12 7 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + -3.8429 -1.6883 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2267 2.5114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 3 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 6.2517 -0.1494 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 1.1089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.7326 2.3717 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 0.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6123 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 17 17 0 0 0 0 0 0 0 0999 V2000 + 3.7326 2.3717 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 0.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6123 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 3 + 6 7 1 0 + 7 8 2 0 + 7 9 2 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 3 0 + 15 10 1 0 +M END +$$$$ + + RDKit 2D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -7.5180 -1.3305 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4912 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 5 20 1 0 + 20 21 2 0 + 21 2 1 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -7.0936 -0.3463 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1318 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 3 0 + 5 19 1 0 + 19 20 2 0 + 20 2 1 0 + 16 11 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -6.8638 -1.2788 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4573 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2054 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7989 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6442 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2377 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7165 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7590 2.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 1.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4207 2.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3235 0.3700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3660 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2809 1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4781 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2263 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3810 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7875 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0393 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8847 -0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1365 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3884 2.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8961 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3026 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 5 22 1 0 + 22 23 2 0 + 23 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 7.8249 -0.6567 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3567 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3565 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8883 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4203 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9521 0.5724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2594 2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6449 -0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4839 0.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5163 -0.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9845 0.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6772 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2917 -1.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4526 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9206 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3888 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3890 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9210 -0.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4528 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9849 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5169 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4205 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8887 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 2 0 + 11 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 3 0 + 5 22 1 0 + 22 23 2 0 + 23 2 1 0 + 19 14 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 0.3625 -2.5481 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3230 -1.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9954 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2742 -1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5925 -0.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8714 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1897 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4685 -1.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6321 1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9504 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9900 3.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6018 -0.2647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8178 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3858 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8806 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8411 2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1199 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4383 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4778 0.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1990 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2385 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2780 -3.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 2 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 5.5580 3.4592 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2704 2.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2930 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0054 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0280 -1.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3382 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6258 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9360 -1.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7404 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4302 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8573 -1.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1675 -1.1578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8979 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4372 0.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4777 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7653 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0755 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0981 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8105 1.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5003 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2128 1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9252 2.6113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 3 0 + 20 15 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -2.1577 -1.8781 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8362 -0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9443 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3739 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4820 1.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4066 0.0412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8607 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0476 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0230 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3445 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7741 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8822 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5607 -0.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1311 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8096 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4881 -3.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 2 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3728 0.0408 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9249 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -0.6543 -2.1510 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 -0.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6942 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0688 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2760 0.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6506 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8579 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2325 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8877 -0.0599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2873 1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4881 -1.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2623 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4296 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8042 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0115 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8441 0.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4695 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3022 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1348 -3.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 2 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + -6.0026 1.6746 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5309 1.9645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5440 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0723 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0853 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5701 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0418 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5266 -3.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3864 0.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0965 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6763 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8581 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3429 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8146 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8015 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3167 -0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8450 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3603 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8755 -3.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 5 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 8.6686 0.8376 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5185 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 -0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 3 0 + 17 12 1 0 +M END +$$$$ + + RDKit 2D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.9020 0.8100 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 -0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9057 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 2 0 + 6 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 3 0 + 14 9 1 0 +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/screen_output1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,1570 @@ +9-16b + RDKit 3D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + -4.9867 0.1332 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9974 -1.9346 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8398 -1.3126 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6816 0.0699 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8313 0.7559 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7465 -2.0680 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5043 -1.4864 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3302 -0.1069 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4213 0.6647 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0121 0.5318 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8059 0.5464 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0828 1.0577 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7446 1.0076 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0410 1.5119 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6956 2.0777 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0626 2.1407 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7648 1.6335 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8378 2.1248 -0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1980 -1.8263 -0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2886 2.7013 -0.6366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 20 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 19 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 18 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 21 1 0 + 17 18 2 0 +M END +> <Name> (1) +9-16b + +> <Family> (1) +G.1 + +> <PC_uM> (1) +0.600000 + +> <TG_uM> (1) +0.075000 + +> <RL_uM> (1) +0.073000 + +> <set> (1) +0 + +> <Similarity> (1) +0.47531572904707231 + +$$$$ +15-2 + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + -3.7354 0.6372 -2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7604 -0.6645 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6806 -1.4420 -2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4867 -0.8728 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3382 0.4796 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5375 1.1964 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3418 -1.6499 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9396 -1.1142 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1177 0.2327 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0366 1.0189 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3461 0.8224 -1.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9008 -0.5630 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8462 0.1293 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1163 -0.5259 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4506 -1.8786 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5177 -2.5765 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2480 -1.9226 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5670 2.5547 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9715 -1.2419 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6357 0.1474 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 19 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 18 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 20 1 0 + 12 13 2 0 + 12 17 1 0 + 12 20 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 +M END +> <Name> (2) +15-2 + +> <Family> (2) +G.1 + +> <PC_uM> (2) +8.700000 + +> <TG_uM> (2) +0.320000 + +> <RL_uM> (2) +0.660000 + +> <set> (2) +0 + +> <Similarity> (2) +0.47147846332945287 + +$$$$ +10-2a + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -4.5176 -0.1611 1.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5340 -1.4721 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4679 -2.2689 1.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2953 -1.7123 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1583 -0.3488 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3452 0.3884 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1637 -2.5162 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0960 -2.0010 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2486 -0.6431 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8814 0.1803 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6020 -0.0656 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8513 1.5509 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0908 1.4532 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5865 1.9631 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8402 2.5719 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6025 2.6730 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1111 2.1647 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3787 1.7559 1.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7213 -2.0391 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1454 0.4627 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3701 1.0256 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 1.1014 2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 19 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 18 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 20 1 0 + 12 13 2 0 + 12 17 1 0 + 12 21 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 20 21 1 0 + 21 22 2 0 +M END +> <Name> (3) +10-2a + +> <Family> (3) +G.1 + +> <PC_uM> (3) +0.600000 + +> <TG_uM> (3) +0.099000 + +> <RL_uM> (3) +0.390000 + +> <set> (3) +0 + +> <Similarity> (3) +0.4728950403690888 + +$$$$ +10-8a + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -4.5023 -0.6467 2.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5428 -1.9484 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4898 -2.7650 1.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3054 -2.2394 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1432 -0.8884 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3181 -0.1290 2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1869 -3.0637 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0842 -2.5807 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2620 -1.2355 2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8550 -0.3919 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6269 -0.6899 3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8023 1.1323 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0055 1.1347 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4633 1.7457 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7214 2.3609 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5186 2.3591 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0609 1.7485 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3268 1.2309 2.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7423 -2.4832 1.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 -0.0598 2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3612 0.4974 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0279 0.4905 3.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1642 2.9968 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5221 3.0346 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3874 3.5494 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 19 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 18 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 20 1 0 + 12 13 2 0 + 12 17 1 0 + 12 21 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 23 1 0 + 16 17 2 0 + 20 21 1 0 + 21 22 2 0 + 23 24 2 0 + 23 25 1 0 +M END +> <Name> (4) +10-8a + +> <Family> (4) +G.1 + +> <PC_uM> (4) +1.000000 + +> <TG_uM> (4) +1.000000 + +> <RL_uM> (4) +1.100000 + +> <set> (4) +0 + +> <Similarity> (4) +0.48394495412844035 + +$$$$ +10-11a + RDKit 3D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + -4.7372 0.1671 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7721 -1.1560 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7396 -1.8991 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5825 -1.2744 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4283 0.1088 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5824 0.7926 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4854 -2.0274 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2434 -1.4432 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0725 -0.0631 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1678 0.7062 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2694 0.5783 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0689 0.5760 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3492 1.0818 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0231 1.0110 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3226 1.5070 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9749 2.0869 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3256 2.1686 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0250 1.6698 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5942 2.1623 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9430 -1.7957 -0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 20 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 19 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 18 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 +M END +> <Name> (5) +10-11a + +> <Family> (5) +G.1 + +> <PC_uM> (5) +0.980000 + +> <TG_uM> (5) +0.100000 + +> <RL_uM> (5) +0.440000 + +> <set> (5) +0 + +> <Similarity> (5) +0.46055684454756379 + +$$$$ +6-13 + RDKit 3D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + -1.9806 -0.2385 -0.7299 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8977 -1.5630 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7535 -2.2379 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3891 -1.5425 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4503 -0.1398 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8301 0.4601 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5632 -2.2815 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8179 -1.6798 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9099 -0.2976 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7475 0.4853 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0121 1.8402 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0550 -2.2773 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0075 2.2671 -0.8363 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6300 2.4802 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 13 1 0 + 13 14 1 0 +M END +> <Name> (6) +6-13 + +> <Family> (6) +G.2 + +> <PC_uM> (6) +1.100000 + +> <TG_uM> (6) +N/A + +> <RL_uM> (6) +0.540000 + +> <set> (6) +2 + +> <Similarity> (6) +0.46910755148741418 + +$$$$ +6-26 + RDKit 3D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + -2.1830 0.3239 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1232 -1.0022 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9899 -1.6955 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1626 -1.0181 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2458 0.3822 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0219 1.0034 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3250 -1.7744 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5902 -1.1905 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7077 0.1921 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5508 0.9878 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1920 2.3702 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2927 -1.6961 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7380 2.7208 0.0623 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3092 0.8497 0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 14 1 0 + 10 13 1 0 +M END +> <Name> (7) +6-26 + +> <Family> (7) +G.2 + +> <PC_uM> (7) +9.700000 + +> <TG_uM> (7) +N/A + +> <RL_uM> (7) +3.500000 + +> <set> (7) +2 + +> <Similarity> (7) +0.47272727272727272 + +$$$$ +10-17a + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + -3.0169 0.3220 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9565 -1.0092 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8258 -1.7152 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6698 -1.0409 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6109 0.3561 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8560 0.9948 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5244 -1.7524 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7712 -1.1137 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8400 0.2790 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6493 1.0118 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9751 2.3734 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1296 -1.6980 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1330 1.0126 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2599 2.2258 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1928 0.1828 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 13 1 0 + 13 14 2 0 + 13 15 1 0 +M END +> <Name> (8) +10-17a + +> <Family> (8) +G.2 + +> <PC_uM> (8) +>32 + +> <TG_uM> (8) +>32 + +> <RL_uM> (8) +>32 + +> <set> (8) +2 + +> <Similarity> (8) +0.46100116414435388 + +$$$$ +41-4i + RDKit 3D + + 27 31 0 0 0 0 0 0 0 0999 V2000 + -3.6176 -3.5052 0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2315 -4.4745 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9764 -4.7649 2.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0899 -3.9684 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3486 -2.9353 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6984 -2.7151 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2512 -4.0939 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8543 -3.1456 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0749 -2.3886 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1796 -1.2538 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1664 -1.7516 -0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2173 -5.2294 2.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5623 -0.7925 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8675 2.2062 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9524 2.4915 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5173 1.5831 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0226 0.2461 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 -0.0484 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3855 0.9184 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3023 3.7854 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4845 3.5654 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6525 2.2511 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3082 4.4899 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9706 4.0669 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8192 2.7514 -2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0102 1.8434 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4212 4.8123 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 9 1 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 13 1 0 + 13 17 1 0 + 14 15 2 0 + 14 19 1 0 + 15 16 1 0 + 15 20 1 0 + 16 17 2 0 + 16 22 1 0 + 17 18 1 0 + 18 19 2 0 + 20 21 1 0 + 20 27 2 0 + 21 22 2 0 + 21 23 1 0 + 22 26 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 +M END +> <Name> (9) +41-4i + +> <Family> (9) +N.2 + +> <PC_uM> (9) +19.300000 + +> <TG_uM> (9) +>38 + +> <RL_uM> (9) +>38 + +> <set> (9) +0 + +> <Similarity> (9) +0.45196647324306899 + +$$$$ +29-3a + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -1.6801 -2.6551 4.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1250 -3.7607 3.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5028 -4.3667 2.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3515 -3.8042 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1964 -2.6626 3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5300 -2.1129 4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4888 -2.0980 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3838 -0.8195 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2678 -0.5808 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1638 0.5780 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2000 1.5041 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3319 1.2717 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4375 0.1160 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1063 -0.9685 4.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2887 -4.3071 4.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9855 0.6769 -0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1924 1.8957 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5620 1.8110 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8882 3.0757 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2573 2.9694 -3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5885 4.2187 -4.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5227 -0.1927 2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5894 0.7532 2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 22 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 22 23 1 0 +M END +> <Name> (10) +29-3a + +> <Family> (10) +Q + +> <PC_uM> (10) +19.000000 + +> <TG_uM> (10) +6.500000 + +> <RL_uM> (10) +44.000000 + +> <set> (10) +2 + +> <Similarity> (10) +0.48203939745075319 + +$$$$ +29-3b + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -1.0958 -2.7221 5.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5715 -3.8127 4.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9696 -4.4318 3.5007 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1893 -3.8924 3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7646 -2.7628 3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0637 -2.2053 4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0535 -2.2118 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9390 -0.9171 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8405 -0.6982 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7209 0.4728 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7255 1.4305 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8385 1.2204 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9601 0.0521 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5230 -1.0762 5.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7495 -4.3295 4.9611 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4102 0.5508 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6505 1.7876 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0186 1.6893 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3747 2.9738 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7474 2.8672 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1060 4.1572 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0278 -0.2323 3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1217 0.6835 3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4630 4.0544 -4.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 22 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 24 1 0 + 22 23 1 0 +M END +> <Name> (11) +29-3b + +> <Family> (11) +Q + +> <PC_uM> (11) +14.000000 + +> <TG_uM> (11) +9.200000 + +> <RL_uM> (11) +29.000000 + +> <set> (11) +0 + +> <Similarity> (11) +0.48036951501154734 + +$$$$ +29-3c + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -0.6148 -3.3307 5.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1454 -4.3998 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6186 -5.0008 3.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5239 -4.4731 3.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1558 -3.3711 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5257 -2.8231 4.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4341 -2.8453 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3248 -1.5127 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2330 -1.2624 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1116 -0.0590 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1055 0.9037 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2141 0.6618 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3371 -0.5393 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0439 -1.7178 5.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2961 -4.9149 5.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0089 0.0374 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2795 1.3067 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6302 1.1929 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0565 2.5082 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4076 2.3575 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8664 3.6723 -3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3973 -0.8523 3.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4955 0.0578 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2163 3.5052 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6913 4.8111 -4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 22 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 24 1 0 + 22 23 1 0 + 24 25 1 0 +M END +> <Name> (12) +29-3c + +> <Family> (12) +Q + +> <PC_uM> (12) +5.600000 + +> <TG_uM> (12) +5.000000 + +> <RL_uM> (12) +11.000000 + +> <set> (12) +0 + +> <Similarity> (12) +0.48152424942263278 + +$$$$ +29-3d + RDKit 3D + + 26 27 0 0 0 0 0 0 0 0999 V2000 + 0.0265 -3.4332 5.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5807 -4.4499 5.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1308 -5.0298 4.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0115 -4.5329 3.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7150 -3.4793 4.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1638 -2.9552 5.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9821 -2.9778 3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8724 -1.6327 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7985 -1.3849 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6651 -0.1647 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6333 0.8166 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7242 0.5786 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8588 -0.6404 2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7646 -1.9061 5.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7334 -4.9297 5.7422 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5607 -0.0655 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2667 1.2254 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0761 1.1229 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5212 2.4596 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8626 2.3165 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3444 3.6446 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9069 -0.9514 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9922 -0.0279 3.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6727 3.4632 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1894 4.7810 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4931 4.5790 -4.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 22 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 24 1 0 + 22 23 1 0 + 24 25 1 0 + 25 26 1 0 +M END +> <Name> (13) +29-3d + +> <Family> (13) +Q + +> <PC_uM> (13) +44.000000 + +> <TG_uM> (13) +15.000000 + +> <RL_uM> (13) +30.000000 + +> <set> (13) +0 + +> <Similarity> (13) +0.48152424942263278 + +$$$$ +29-3e + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + 0.4284 -3.9815 5.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2048 -4.9799 5.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2344 -5.5736 4.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3874 -5.1026 3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1133 -4.0650 4.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5769 -3.5292 5.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3817 -3.5818 3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2796 -2.2271 2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2073 -1.9675 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0667 -0.7331 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0250 0.2511 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1169 0.0009 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2585 -1.2320 2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2031 -2.4967 5.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3774 -5.4217 5.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9643 -0.6241 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6497 0.6803 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6813 0.5726 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1436 1.9170 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4682 1.7628 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9764 3.0987 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3029 -1.5521 3.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3797 -0.6192 3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3113 2.9202 -3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8576 4.2535 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1921 4.0640 -4.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7471 5.3878 -5.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 22 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 24 1 0 + 22 23 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 +M END +> <Name> (14) +29-3e + +> <Family> (14) +Q + +> <PC_uM> (14) +51.000000 + +> <TG_uM> (14) +32.000000 + +> <RL_uM> (14) +86.000000 + +> <set> (14) +0 + +> <Similarity> (14) +0.48152424942263278 + +$$$$ +29-3g + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -1.5661 -3.1799 4.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9681 -4.3009 3.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3053 -4.8982 2.8889 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1594 -4.3093 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3461 -3.1500 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4192 -2.6118 4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6414 -2.5608 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5447 -1.2901 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4385 -1.0554 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3510 0.0946 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3950 1.0123 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5157 0.7847 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6029 -0.3585 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0377 -1.4523 4.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1273 -4.8756 4.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7923 0.1954 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9990 1.4225 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3848 1.3623 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7103 2.6433 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1067 2.5848 -3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6737 -0.6573 2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7683 0.2571 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4399 3.8566 -4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2223 4.7168 -3.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7737 3.9714 -5.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 21 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 23 1 0 + 21 22 1 0 + 23 24 2 0 + 23 25 1 0 +M END +> <Name> (15) +29-3g + +> <Family> (15) +Q + +> <PC_uM> (15) +0.049000 + +> <TG_uM> (15) +0.110000 + +> <RL_uM> (15) +3.900000 + +> <set> (15) +0 + +> <Similarity> (15) +0.49537037037037035 + +$$$$ +29-3f + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -1.9399 -1.7265 4.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6653 -2.1994 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2145 -2.3228 2.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9456 -1.9254 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1122 -1.4122 3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6785 -1.3279 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2810 -0.9586 2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3443 0.4596 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1524 0.6680 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1773 1.9521 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3698 3.0421 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5684 2.8541 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5722 1.5675 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0502 -0.8875 5.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9457 -2.5833 3.8698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 2.2634 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0264 1.1668 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0724 1.7392 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0859 0.6346 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7648 1.2982 4.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3761 2.3227 5.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2133 1.2104 -5.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2356 1.2438 -6.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0513 1.7208 -6.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 15 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 10 11 2 0 + 10 16 1 0 + 11 12 1 0 + 12 13 2 0 + 13 20 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 22 1 0 + 20 21 1 0 + 22 23 2 0 + 22 24 1 0 +M END +> <Name> (16) +29-3f + +> <Family> (16) +Q + +> <PC_uM> (16) +0.250000 + +> <TG_uM> (16) +0.180000 + +> <RL_uM> (16) +2.600000 + +> <set> (16) +1 + +> <Similarity> (16) +0.49017341040462425 + +$$$$ +50-19 + RDKit 3D + + 15 17 0 0 0 0 0 0 0 0999 V2000 + -2.0910 1.1799 -0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0533 -0.1550 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9396 -0.8804 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2230 -0.2005 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2884 1.1962 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9301 1.8432 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3915 -1.0049 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6088 -0.3515 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7967 1.1129 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6026 1.9077 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0290 3.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2356 -0.8218 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5993 -2.4227 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9321 -2.7704 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9469 -1.4048 0.0327 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 7 13 1 0 + 8 9 1 0 + 8 15 1 0 + 9 10 1 0 + 13 14 2 0 + 14 15 1 0 +M END +> <Name> (17) +50-19 + +> <Family> (17) +misc + +> <PC_uM> (17) +>352 + +> <TG_uM> (17) +101.000000 + +> <RL_uM> (17) +30.000000 + +> <set> (17) +1 + +> <Similarity> (17) +0.45128939828080228 + +$$$$ +50-20 + RDKit 3D + + 15 17 0 0 0 0 0 0 0 0999 V2000 + -2.8293 0.9659 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7335 -0.3347 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6474 -1.0870 -0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5817 -0.4622 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6086 0.8614 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7659 1.5579 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8704 2.9027 0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8216 -0.9320 -1.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6686 -0.9605 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4630 0.0378 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6939 1.3267 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1954 -2.2587 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5118 -2.5107 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2948 -1.4851 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7730 -0.1995 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 2 0 + 4 5 1 0 + 4 9 1 0 + 5 6 2 0 + 5 11 1 0 + 6 7 1 0 + 9 10 2 0 + 9 12 1 0 + 10 11 1 0 + 10 15 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 +M END +> <Name> (18) +50-20 + +> <Family> (18) +misc + +> <PC_uM> (18) +>205 + +> <TG_uM> (18) +20.000000 + +> <RL_uM> (18) +29.000000 + +> <set> (18) +1 + +> <Similarity> (18) +0.56619483763530387 + +$$$$ +51-6 + RDKit 3D + + 20 23 0 0 0 0 0 0 0 0999 V2000 + -3.8367 1.1699 -0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6639 -0.1482 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4858 -0.7614 -0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4026 -0.0152 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4650 1.3674 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7402 1.9242 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2378 -0.6648 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9372 -0.0106 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9437 1.3839 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2655 2.0759 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 3.2858 -0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7722 -0.9231 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2143 2.1318 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1579 -0.7147 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4082 -0.0477 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4471 1.4468 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1913 -2.1229 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3944 -2.8318 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6055 -2.1506 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6154 -0.7629 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 8 14 1 0 + 9 10 2 0 + 9 13 1 0 + 13 16 1 0 + 14 15 2 0 + 14 17 1 0 + 15 16 1 0 + 15 20 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 +M END +> <Name> (19) +51-6 + +> <Family> (19) +misc + +> <PC_uM> (19) +15.800000 + +> <TG_uM> (19) +0.180000 + +> <RL_uM> (19) +0.640000 + +> <set> (19) +0 + +> <Similarity> (19) +0.45868945868945871 + +$$$$ +51-7 + RDKit 3D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + -3.8651 2.1238 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6826 0.8192 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5006 0.2096 -0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4218 0.9475 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4943 2.3156 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7778 2.8640 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2500 0.3045 -0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9230 0.9545 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9218 2.3355 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2948 3.0188 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0061 4.2181 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7842 0.0555 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1957 3.0678 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1499 0.2579 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3920 0.9349 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4163 2.4421 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1964 -1.1525 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4023 -1.8661 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6062 -1.1701 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6020 0.2245 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2621 -3.2270 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4639 -3.9964 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 8 14 1 0 + 9 10 2 0 + 9 13 1 0 + 13 16 1 0 + 14 15 2 0 + 14 17 1 0 + 15 16 1 0 + 15 20 1 0 + 17 18 2 0 + 18 19 1 0 + 18 21 1 0 + 19 20 2 0 + 21 22 1 0 +M END +> <Name> (20) +51-7 + +> <Family> (20) +misc + +> <PC_uM> (20) +38.400000 + +> <TG_uM> (20) +0.570000 + +> <RL_uM> (20) +3.200000 + +> <set> (20) +0 + +> <Similarity> (20) +0.46771978021978022 + +$$$$ +51-9 + RDKit 3D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + -4.7057 1.1215 -1.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4955 -0.1924 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3107 -0.7737 -0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2608 0.0025 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3634 1.3835 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6410 1.9056 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0890 -0.6148 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0558 0.0708 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0189 1.4645 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1986 2.1245 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9045 3.2621 -0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5701 -0.9978 -1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2433 2.2458 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2864 -0.5998 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5297 0.0902 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5294 1.5883 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3311 -2.0030 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5327 -2.6915 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7368 -1.9960 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7491 -0.6069 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8843 0.1614 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1324 -0.5126 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 8 14 1 0 + 9 10 2 0 + 9 13 1 0 + 13 16 1 0 + 14 15 2 0 + 14 17 1 0 + 15 16 1 0 + 15 20 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 +M END +> <Name> (21) +51-9 + +> <Family> (21) +misc + +> <PC_uM> (21) +8.600000 + +> <TG_uM> (21) +0.150000 + +> <RL_uM> (21) +0.600000 + +> <set> (21) +0 + +> <Similarity> (21) +0.46390374331550804 + +$$$$ +51-8 + RDKit 3D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + -4.4276 1.4179 -0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 0.1010 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0741 -0.5114 -0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9938 0.2359 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0602 1.6174 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3394 2.1698 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8270 -0.4112 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3473 0.2456 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3523 1.6400 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8595 2.3291 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5608 3.5342 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3542 -0.6735 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6253 2.3908 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5701 -0.4562 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8170 0.2110 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8536 1.7051 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6102 -1.8631 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8170 -2.5749 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0308 -1.8972 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0255 -0.5062 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2722 -2.4665 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3214 -3.8885 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 2 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 + 5 10 1 0 + 6 11 1 0 + 7 8 2 0 + 8 9 1 0 + 8 14 1 0 + 9 10 2 0 + 9 13 1 0 + 13 16 1 0 + 14 15 2 0 + 14 17 1 0 + 15 16 1 0 + 15 20 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 +M END +> <Name> (22) +51-8 + +> <Family> (22) +misc + +> <PC_uM> (22) +6.700000 + +> <TG_uM> (22) +0.110000 + +> <RL_uM> (22) +0.240000 + +> <set> (22) +0 + +> <Similarity> (22) +0.46159169550173013 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/screen_output2.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,2215 @@ +1-7364 + RDKit 3D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0227 0.8619 2.4406 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 16 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 17 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 +M END +> <Name> (1) +1-7364 + +> <Family> (1) +A + +> <PC_uM> (1) +1.68 + +> <TG_uM> (1) +3.7 + +> <RL_uM> (1) +0.32 + +> <set> (1) +1 + +> <Similarity> (1) +0.79189944134078216 + +$$$$ +1-211804 + RDKit 3D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 16 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 16 18 1 0 + 16 19 1 0 +M END +> <Name> (2) +1-211804 + +> <Family> (2) +A + +> <PC_uM> (2) +>42 + +> <TG_uM> (2) +>42 + +> <RL_uM> (2) +>42 + +> <set> (2) +2 + +> <Similarity> (2) +0.71304347826086956 + +$$$$ +1-302325 + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6984 1.3936 1.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4952 2.1556 2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 20 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 16 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 2 0 + 16 18 1 0 + 19 20 1 0 +M CHG 2 16 1 18 -1 +M END +> <Name> (3) +1-302325 + +> <Family> (3) +A + +> <PC_uM> (3) +0.850000 + +> <TG_uM> (3) +0.013000 + +> <RL_uM> (3) +0.015000 + +> <set> (3) +1 + +> <Similarity> (3) +0.76733254994124556 + +$$$$ +1-330465 + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 +M END +> <Name> (4) +1-330465 + +> <Family> (4) +A + +> <PC_uM> (4) +2.800000 + +> <TG_uM> (4) +0.310000 + +> <RL_uM> (4) +18.900000 + +> <set> (4) +0 + +> <Similarity> (4) +0.78485576923076927 + +$$$$ +1-372950 + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 +M END +> <Name> (5) +1-372950 + +> <Family> (5) +A + +> <PC_uM> (5) +10.600000 + +> <TG_uM> (5) +1.600000 + +> <RL_uM> (5) +3.500000 + +> <set> (5) +1 + +> <Similarity> (5) +0.77645659928656363 + +$$$$ +1-372955 + RDKit 3D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 15 18 1 0 + 15 22 1 0 + 16 17 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 +M END +> <Name> (6) +1-372955 + +> <Family> (6) +A + +> <PC_uM> (6) +12.000000 + +> <TG_uM> (6) +67.600000 + +> <RL_uM> (6) +0.940000 + +> <set> (6) +2 + +> <Similarity> (6) +0.7807351077313055 + +$$$$ +2-24a + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 20 25 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 +M END +> <Name> (7) +2-24a + +> <Family> (7) +A + +> <PC_uM> (7) +0.120000 + +> <TG_uM> (7) +0.070000 + +> <RL_uM> (7) +0.630000 + +> <set> (7) +1 + +> <Similarity> (7) +0.75143843498273877 + +$$$$ +3-8 + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6950 1.4011 1.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2739 0.3241 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 18 20 1 0 +M CHG 2 18 1 20 -1 +M END +> <Name> (8) +3-8 + +> <Family> (8) +A + +> <PC_uM> (8) +0.850000 + +> <TG_uM> (8) +0.013000 + +> <RL_uM> (8) +0.015000 + +> <set> (8) +0 + +> <Similarity> (8) +0.76733254994124556 + +$$$$ +4-4a + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 +M END +> <Name> (9) +4-4a + +> <Family> (9) +A + +> <PC_uM> (9) +2.800000 + +> <TG_uM> (9) +0.310000 + +> <RL_uM> (9) +18.900000 + +> <set> (9) +0 + +> <Similarity> (9) +0.78485576923076927 + +$$$$ +4-4b + RDKit 3D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 +M END +> <Name> (10) +4-4b + +> <Family> (10) +A + +> <PC_uM> (10) +10.600000 + +> <TG_uM> (10) +N/A + +> <RL_uM> (10) +3.500000 + +> <set> (10) +0 + +> <Similarity> (10) +0.77645659928656363 + +$$$$ +4-4c + RDKit 3D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 +M END +> <Name> (11) +4-4c + +> <Family> (11) +A + +> <PC_uM> (11) +4.600000 + +> <TG_uM> (11) +N/A + +> <RL_uM> (11) +2.300000 + +> <set> (11) +1 + +> <Similarity> (11) +0.79537149817295982 + +$$$$ +4-10a + RDKit 3D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 +M END +> <Name> (12) +4-10a + +> <Family> (12) +A + +> <PC_uM> (12) +14.100000 + +> <TG_uM> (12) +N/A + +> <RL_uM> (12) +202.000000 + +> <set> (12) +1 + +> <Similarity> (12) +0.76643192488262912 + +$$$$ +4-10b + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 +M END +> <Name> (13) +4-10b + +> <Family> (13) +A + +> <PC_uM> (13) +10.200000 + +> <TG_uM> (13) +N/A + +> <RL_uM> (13) +>4 + +> <set> (13) +0 + +> <Similarity> (13) +0.75666280417149478 + +$$$$ +4-10c + RDKit 3D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 28 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 +M END +> <Name> (14) +4-10c + +> <Family> (14) +A + +> <PC_uM> (14) +2.800000 + +> <TG_uM> (14) +N/A + +> <RL_uM> (14) +1.800000 + +> <set> (14) +0 + +> <Similarity> (14) +0.71522453450164292 + +$$$$ +4-10d + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 25 28 1 0 + 26 27 1 0 +M END +> <Name> (15) +4-10d + +> <Family> (15) +A + +> <PC_uM> (15) +18.200000 + +> <TG_uM> (15) +N/A + +> <RL_uM> (15) +17.300000 + +> <set> (15) +1 + +> <Similarity> (15) +0.73124300111982088 + +$$$$ +4-10e + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 24 1 0 + 22 23 1 0 +M END +> <Name> (16) +4-10e + +> <Family> (16) +A + +> <PC_uM> (16) +29.300000 + +> <TG_uM> (16) +N/A + +> <RL_uM> (16) +17.700000 + +> <set> (16) +0 + +> <Similarity> (16) +0.76196032672112024 + +$$$$ +4-10f + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 24 1 0 + 21 25 1 0 + 21 26 1 0 + 22 23 1 0 + 22 27 1 0 + 22 28 1 0 +M END +> <Name> (17) +4-10f + +> <Family> (17) +A + +> <PC_uM> (17) +>11 + +> <TG_uM> (17) +N/A + +> <RL_uM> (17) +>11 + +> <set> (17) +0 + +> <Similarity> (17) +0.73124300111982088 + +$$$$ +4-10g + RDKit 3D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 24 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 +M END +> <Name> (18) +4-10g + +> <Family> (18) +A + +> <PC_uM> (18) +>11 + +> <TG_uM> (18) +N/A + +> <RL_uM> (18) +>11 + +> <set> (18) +1 + +> <Similarity> (18) +0.74628571428571433 + +$$$$ +4-10h + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 23 1 0 + 21 24 1 0 + 22 23 1 0 + 22 25 1 0 + 24 25 1 0 +M END +> <Name> (19) +4-10h + +> <Family> (19) +A + +> <PC_uM> (19) +40.400000 + +> <TG_uM> (19) +N/A + +> <RL_uM> (19) +66.800000 + +> <set> (19) +0 + +> <Similarity> (19) +0.73536036036036034 + +$$$$ +4-10i + RDKit 3D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 23 1 0 + 21 24 1 0 + 22 23 1 0 + 22 25 1 0 + 24 25 1 0 + 25 26 1 0 +M END +> <Name> (20) +4-10i + +> <Family> (20) +A + +> <PC_uM> (20) +8.500000 + +> <TG_uM> (20) +N/A + +> <RL_uM> (20) +16.200000 + +> <set> (20) +1 + +> <Similarity> (20) +0.72555555555555551 + +$$$$ +4-10j + RDKit 3D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 23 1 0 + 21 24 1 0 + 22 23 1 0 + 22 25 1 0 + 24 25 1 0 + 25 26 1 0 +M END +> <Name> (21) +4-10j + +> <Family> (21) +A + +> <PC_uM> (21) +3.300000 + +> <TG_uM> (21) +N/A + +> <RL_uM> (21) +7.200000 + +> <set> (21) +0 + +> <Similarity> (21) +0.71055495103373234 + +$$$$ +4-10k + RDKit 3D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 23 1 0 + 21 24 1 0 + 22 23 1 0 + 22 25 1 0 + 24 25 1 0 +M END +> <Name> (22) +4-10k + +> <Family> (22) +A + +> <PC_uM> (22) +1.700000 + +> <TG_uM> (22) +N/A + +> <RL_uM> (22) +26.300000 + +> <set> (22) +1 + +> <Similarity> (22) +0.7386877828054299 + +$$$$ +4-10l + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 +M END +> <Name> (23) +4-10l + +> <Family> (23) +A + +> <PC_uM> (23) +3.500000 + +> <TG_uM> (23) +N/A + +> <RL_uM> (23) +27.900000 + +> <set> (23) +0 + +> <Similarity> (23) +0.7584204413472706 + +$$$$ +4-10m + RDKit 3D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 25 1 0 + 22 23 1 0 + 23 24 1 0 +M END +> <Name> (24) +4-10m + +> <Family> (24) +A + +> <PC_uM> (24) +11.500000 + +> <TG_uM> (24) +N/A + +> <RL_uM> (24) +27.000000 + +> <set> (24) +1 + +> <Similarity> (24) +0.75057471264367814 + +$$$$ +4-10n + RDKit 3D + + 26 27 0 0 0 0 0 0 0 0999 V2000 + -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 25 1 0 + 22 23 1 0 + 23 24 1 0 + 25 26 1 0 +M END +> <Name> (25) +4-10n + +> <Family> (25) +A + +> <PC_uM> (25) +2.500000 + +> <TG_uM> (25) +N/A + +> <RL_uM> (25) +0.440000 + +> <set> (25) +0 + +> <Similarity> (25) +0.73702031602708806 + +$$$$ +4-10o + RDKit 3D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 25 1 0 + 21 26 1 0 + 21 27 1 0 + 22 23 1 0 + 23 24 1 0 +M END +> <Name> (26) +4-10o + +> <Family> (26) +A + +> <PC_uM> (26) +4.900000 + +> <TG_uM> (26) +N/A + +> <RL_uM> (26) +10.300000 + +> <set> (26) +0 + +> <Similarity> (26) +0.72314507198228128 + +$$$$ +4-10q + RDKit 3D + + 26 27 0 0 0 0 0 0 0 0999 V2000 + -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 25 1 0 + 22 23 1 0 + 23 24 1 0 + 25 26 1 0 +M END +> <Name> (27) +4-10q + +> <Family> (27) +A + +> <PC_uM> (27) +0.440000 + +> <TG_uM> (27) +N/A + +> <RL_uM> (27) +5.000000 + +> <set> (27) +0 + +> <Similarity> (27) +0.74971297359357059 + +$$$$ +4-10r + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 21 25 1 0 + 22 23 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 28 1 0 +M END +> <Name> (28) +4-10r + +> <Family> (28) +A + +> <PC_uM> (28) +0.910000 + +> <TG_uM> (28) +N/A + +> <RL_uM> (28) +26.100000 + +> <set> (28) +0 + +> <Similarity> (28) +0.74120317820658344 + +$$$$ +4-10s + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 1 6 1 0 + 2 3 1 0 + 2 13 1 0 + 3 4 2 0 + 4 5 1 0 + 4 17 1 0 + 5 6 2 0 + 5 7 1 0 + 6 14 1 0 + 7 8 2 0 + 7 12 1 0 + 8 9 1 0 + 9 10 2 0 + 9 18 1 0 + 10 11 1 0 + 10 15 1 0 + 11 12 2 0 + 16 17 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 23 27 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 +M END +> <Name> (29) +4-10s + +> <Family> (29) +A + +> <PC_uM> (29) +0.570000 + +> <TG_uM> (29) +N/A + +> <RL_uM> (29) +0.500000 + +> <set> (29) +2 + +> <Similarity> (29) +0.70978260869565213 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sdf-aliphatic-primary-amines-175.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,71026 @@ +292249 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 B 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 F 0 0 0 0 0 0 + -3.3200 -2.9100 0.0000 F 0 0 0 0 0 0 + -4.1800 -1.4000 0.0000 F 0 0 0 0 0 0 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1) +SIAL + +> <CAS_RN> (1) +75-23-0 + +> <CAT_NO> (1) +292249 + +> <FP> (1) +314.6 + +> <FP_UOM> (1) +°F + +> <LONGNAME> (1) +ethanamine compound with trifluoroborane (1:1) + +> <MDL_NO> (1) +MFCD00144277 + +> <MF> (1) +C2H7BF3N + +> <MW> (1) +112.89 + +> <NAME> (1) +Boron trifluoride ethylamine complex + +$$$$ +683868 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 B 0 0 0 0 0 0 + 1.5200 2.4500 0.0000 O 0 0 0 0 0 0 + 2.3800 0.9500 0.0000 O 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 O 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (2) +ALDRICH + +> <CAS_RN> (2) +351422-73-6 + +> <CAT_NO> (2) +683868 + +> <LONGNAME> (2) +3-(aminocarbonyl)phenylboronic acid + +> <MDL_NO> (2) +MFCD03411948 + +> <MF> (2) +C7H8BNO3 + +> <MW> (2) +164.956 + +> <NAME> (2) +3-Aminocarbonylphenylboronic acid + +$$$$ +683876 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 B 0 0 0 0 0 0 + 0.3800 2.5300 0.0000 O 0 0 0 0 0 0 + -1.3500 2.5500 0.0000 O 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (3) +ALDRICH + +> <CAS_RN> (3) +123088-59-5 + +> <CAT_NO> (3) +683876 + +> <LONGNAME> (3) +4-(aminocarbonyl)phenylboronic acid + +> <MDL_NO> (3) +MFCD03411940 + +> <MF> (3) +C7H8BNO3 + +> <MW> (3) +164.956 + +> <NAME> (3) +4-Aminocarbonylphenylboronic acid + +$$$$ +737488 + 10061613032D +http://www.chemnavigator.com + 6 3 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 B 0 0 0 0 0 0 + 4.0200 -2.3300 0.0000 B 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (4) +ALDRICH + +> <CAS_RN> (4) +15165-88-5 + +> <CAT_NO> (4) +737488 + +> <LONGNAME> (4) +1,2-ethanediamine compound with borane (1:2) + +> <MDL_NO> (4) +A_____737488 + +> <MF> (4) +C2H14B2N2 + +> <MW> (4) +87.7686 + +> <NAME> (4) +Borane ethylenediamine complex + +> <PURITY> (4) +96 + +$$$$ +180211 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 1.4900 -2.6000 0.0000 B 0 0 0 0 0 0 + -0.0400 -1.1800 0.0000 N 0 0 0 0 0 0 + 0.8300 -0.6800 0.0000 C 0 0 0 0 0 0 + 0.3300 0.1900 0.0000 C 0 0 0 0 0 0 + 1.3200 -1.5500 0.0000 C 0 0 0 0 0 0 + 1.6900 -0.1800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 +M END +> <BRAND> (5) +ALDRICH + +> <CAS_RN> (5) +7337-45-3 + +> <CAT_NO> (5) +180211 + +> <LONGNAME> (5) +tert-butylamine compound with borane (1:1) + +> <MDL_NO> (5) +MFCD00075635 + +> <MF> (5) +C4H14BN + +> <MW> (5) +86.9729 + +> <NAME> (5) +Borane tert-butylamine complex + +> <PURITY> (5) +97 + +$$$$ +724181 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 0.5000 0.0000 Br 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (6) +ALDRICH + +> <CAT_NO> (6) +724181 + +> <LONGNAME> (6) +2-bromoacrylamide + +> <MDL_NO> (6) +MFCD07787449 + +> <MF> (6) +C3H4BrNO + +> <MW> (6) +149.975 + +> <NAME> (6) +2-Bromopropenamide + +> <PURITY> (6) +98 + +$$$$ +701262 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 Br 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (7) +ALDRICH + +> <CAS_RN> (7) +7462-74-0 + +> <CAT_NO> (7) +701262 + +> <LONGNAME> (7) +2-bromo-2-methylpropanamide + +> <MDL_NO> (7) +MFCD08234837 + +> <MF> (7) +C4H8BrNO + +> <MW> (7) +166.018 + +> <NAME> (7) +2-Bromo-2-methylpropionamide + +> <PURITY> (7) +97 + +$$$$ +308595 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 0.5000 0.0000 Br 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (8) +ALDRICH + +> <CAS_RN> (8) +5875-25-2 + +> <CAT_NO> (8) +308595 + +> <LONGNAME> (8) +2-bromopropanamide + +> <MDL_NO> (8) +MFCD00012376 + +> <MF> (8) +C3H6BrNO + +> <MW> (8) +151.991 + +> <NAME> (8) +2-Bromopropionamide + +> <PURITY> (8) +99 + +$$$$ +301272 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 1.5000 0.0000 Br 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (9) +ALDRICH + +> <CAS_RN> (9) +683-57-8 + +> <CAT_NO> (9) +301272 + +> <LONGNAME> (9) +2-bromoacetamide + +> <MDL_NO> (9) +MFCD00008025 + +> <MF> (9) +C2H4BrNO + +> <MW> (9) +137.964 + +> <NAME> (9) +2-Bromoacetamide + +> <PURITY> (9) +98 + +$$$$ +793507 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Br 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 +M END +> <BRAND> (10) +ALDRICH + +> <CAS_RN> (10) +6876-37-5 + +> <CAT_NO> (10) +793507 + +> <LONGNAME> (10) +methanamine hydrobromide + +> <MDL_NO> (10) +A_____793507 + +> <MW> (10) +111.969 + +> <NAME> (10) +Methylammonium bromide + +> <PURITY> (10) +98 + +$$$$ +A3521 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 1 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Br 0 0 0 0 0 0 + 0.2200 -0.9100 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.4100 0.0000 C 0 0 1 0 0 0 + 1.6500 -0.0800 0.0000 H 0 0 0 0 0 0 + 1.0900 0.5900 0.0000 C 0 0 0 0 0 0 + 1.9500 -0.9100 0.0000 C 0 0 0 0 0 0 + 2.8200 -0.4100 0.0000 O 0 0 0 0 0 0 + 1.9500 -1.9100 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (11) +SIGMA + +> <CAS_RN> (11) +102029-80-1 + +> <CAT_NO> (11) +A3521 + +> <LONGNAME> (11) +(2S)-2-aminopropanamide hydrobromide + +> <MDL_NO> (11) +MFCD00050707 + +> <MF> (11) +C3H8N2O · HBr + +> <MW> (11) +169.021 + +> <NAME> (11) +L-Alaninamide hydrobromide + +$$$$ +394440 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Br 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 +M END +> <BRAND> (12) +ALDRICH + +> <CAS_RN> (12) +13775-80-9 + +> <CAT_NO> (12) +394440 + +> <LONGNAME> (12) +hydrazine hydrobromide + +> <MDL_NO> (12) +MFCD00065394 + +> <MF> (12) +H4N2 · HBr + +> <MW> (12) +112.957 + +> <NAME> (12) +Hydrazine monohydrobromide + +> <PURITY> (12) +98 + +$$$$ +217344 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BP_UOM> (13) +°C + +> <BRAND> (13) +ALDRICH + +> <CAS_RN> (13) +594-65-0 + +> <CAT_NO> (13) +217344 + +> <LONGNAME> (13) +2,2,2-trichloroacetamide + +> <MAX_BP> (13) +240 + +> <MDL_NO> (13) +MFCD00008009 + +> <MF> (13) +C2H2Cl3NO + +> <MIN_BP> (13) +238 + +> <MW> (13) +162.402 + +> <NAME> (13) +Trichloroacetamide + +> <PURITY> (13) +99 + +$$$$ +192392 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 0.5000 0.0000 Cl 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (14) +ALDRICH + +> <CAS_RN> (14) +27816-36-0 + +> <CAT_NO> (14) +192392 + +> <LONGNAME> (14) +2-chloropropanamide + +> <MDL_NO> (14) +MFCD00008016 + +> <MF> (14) +C3H6ClNO + +> <MW> (14) +107.539 + +> <NAME> (14) +2-Chloropropionamide + +> <PURITY> (14) +98 + +$$$$ +687103 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 0.5800 1.0000 0.0000 Cl 0 0 0 0 0 0 + -0.2900 0.5000 0.0000 C 0 0 0 0 0 0 + -1.1600 1.0000 0.0000 C 0 0 0 0 0 0 + -2.0200 1.5000 0.0000 C 0 0 0 0 0 0 + -2.8900 2.0000 0.0000 C 0 0 0 0 0 0 + -3.7500 1.5000 0.0000 N 0 0 0 0 0 0 + -4.8900 2.8200 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 3 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (15) +ALDRICH + +> <CAS_RN> (15) +77369-59-6 + +> <CAT_NO> (15) +687103 + +> <LONGNAME> (15) +4-chloro-2-butyn-1-amine hydrochloride + +> <MDL_NO> (15) +MFCD00236918 + +> <MF> (15) +C4H7Cl2N + +> <MW> (15) +140.012 + +> <NAME> (15) +1-Amino-4-chloro-2-butyne hydrochloride + +> <PURITY> (15) +90 + +$$$$ +22790 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 1.5000 0.0000 Cl 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (16) +ALDRICH + +> <CAS_RN> (16) +79-07-2 + +> <CAT_NO> (16) +22790 + +> <FP> (16) +338 + +> <FP_UOM> (16) +°F + +> <LONGNAME> (16) +2-chloroacetamide + +> <MDL_NO> (16) +MFCD00008027 + +> <MF> (16) +C2H4ClNO + +> <MW> (16) +93.5126 + +> <NAME> (16) +2-Chloroacetamide + +> <PURITY> (16) +98 + +$$$$ +125202 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 2.5000 0.0000 Cl 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (17) +ALDRICH + +> <CAS_RN> (17) +5875-24-1 + +> <CAT_NO> (17) +125202 + +> <LONGNAME> (17) +3-chloropropanamide + +> <MDL_NO> (17) +MFCD00008040 + +> <MF> (17) +C3H6ClNO + +> <MW> (17) +107.539 + +> <NAME> (17) +3-Chloropropionamide + +> <PURITY> (17) +98 + +$$$$ +142549 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + -0.6200 1.0700 0.0000 Cl 0 0 0 0 0 0 + -0.6200 0.0700 0.0000 C 0 0 0 0 0 0 + -1.4900 -0.4300 0.0000 C 0 0 0 0 0 0 + -1.4900 -1.4300 0.0000 C 0 0 0 0 0 0 + -2.3500 -1.9200 0.0000 N 0 0 0 0 0 0 + -3.7500 -2.1500 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (18) +ALDRICH + +> <CAS_RN> (18) +6276-54-6 + +> <CAT_NO> (18) +142549 + +> <LONGNAME> (18) +3-chloro-1-propanamine hydrochloride + +> <MDL_NO> (18) +MFCD00012913 + +> <MF> (18) +C3H8ClN · HCl + +> <MW> (18) +130.017 + +> <NAME> (18) +3-Chloropropylamine hydrochloride + +> <PURITY> (18) +98 + +$$$$ +C40200 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 0.6300 1.0800 0.0000 Cl 0 0 0 0 0 0 + -0.2400 0.5800 0.0000 C 0 0 0 0 0 0 + -1.1100 1.0800 0.0000 C 0 0 0 0 0 0 + -1.9700 0.5900 0.0000 N 0 0 0 0 0 0 + -3.1500 1.8300 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (19) +ALDRICH + +> <CAS_RN> (19) +870-24-6 + +> <CAT_NO> (19) +C40200 + +> <LONGNAME> (19) +2-chloroethanamine hydrochloride + +> <MDL_NO> (19) +MFCD00012887 + +> <MF> (19) +C2H6ClN · HCl + +> <MW> (19) +115.99 + +> <NAME> (19) +2-Chloroethylamine hydrochloride + +> <PURITY> (19) +99 + +$$$$ +423432 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -0.0100 2.9700 0.0000 Cl 0 0 0 0 0 0 + -0.8800 2.4700 0.0000 C 0 0 0 0 0 0 + -0.8800 1.4700 0.0000 C 0 0 0 0 0 0 + -1.7500 0.9700 0.0000 C 0 0 0 0 0 0 + -2.6100 1.4700 0.0000 C 0 0 0 0 0 0 + -3.4800 0.9700 0.0000 N 0 0 0 0 0 0 + -4.4500 2.5800 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (20) +ALDRICH + +> <CAS_RN> (20) +7153-66-4 + +> <CAT_NO> (20) +423432 + +> <LONGNAME> (20) +(2Z)-4-chloro-2-buten-1-amine hydrochloride + +> <MDL_NO> (20) +MFCD00239421 + +> <MF> (20) +C4H8ClN · HCl + +> <MW> (20) +142.028 + +> <NAME> (20) +cis-4-Chloro-2-butenylamine hydrochloride + +> <PURITY> (20) +95 + +$$$$ +757500 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 0.8900 0.0000 0.0000 Cl 0 0 0 0 0 0 + 0.8900 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0300 1.5000 0.0000 C 0 0 2 0 0 0 + -0.5400 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8400 1.0100 0.0000 N 0 0 0 0 0 0 + 0.0300 2.5000 0.0000 C 0 0 0 0 0 0 + -0.8400 3.0100 0.0000 O 0 0 0 0 0 0 + 0.9000 3.0000 0.0000 O 0 0 0 0 0 0 + 1.7600 2.5000 0.0000 C 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (21) +ALDRICH + +> <CAS_RN> (21) +17136-54-8 + +> <CAT_NO> (21) +757500 + +> <LONGNAME> (21) +methyl (2R)-2-amino-3-chloropropanoate hydrochloride + +> <MDL_NO> (21) +MFCD00270526 + +> <MF> (21) +C4H8ClNO2 · HCl + +> <MW> (21) +174.026 + +> <NAME> (21) +3-Chloro-L-alanine methyl ester hydrochloride + +> <PURITY> (21) +97 + +$$$$ +609234 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5100 0.0000 Cl 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (22) +ALDRICH + +> <CAT_NO> (22) +609234 + +> <LONGNAME> (22) +(2R)-2-amino-3-chloropropanoic acid + +> <MDL_NO> (22) +MFCD00046536 + +> <MF> (22) +C3H6Cl15NO2 + +> <MW> (22) +123.539 + +> <NAME> (22) +3-Chloro-L-alanine-15N + +$$$$ +C9033 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 1.0600 0.0000 0.0000 Cl 0 0 0 0 0 0 + 1.0700 1.0000 0.0000 C 0 0 0 0 0 0 + 0.2000 1.5000 0.0000 C 0 0 2 0 0 0 + -0.3600 1.8300 0.0000 H 0 0 0 0 0 0 + -0.6600 1.0000 0.0000 N 0 0 0 0 0 0 + 0.2000 2.5000 0.0000 C 0 0 0 0 0 0 + -0.6600 3.0000 0.0000 O 0 0 0 0 0 0 + 1.0700 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (23) +SIGMA + +> <CAS_RN> (23) +51887-89-9 + +> <CAT_NO> (23) +C9033 + +> <LONGNAME> (23) +(2R)-2-amino-3-chloropropanoic acid hydrochloride + +> <MDL_NO> (23) +MFCD00070398 + +> <MF> (23) +C3H6ClNO2 · HCl + +> <MW> (23) +159.999 + +> <NAME> (23) +beta-Chloro-L-alanine hydrochloride + +$$$$ +757519 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 0.8900 0.0000 0.0000 Cl 0 0 0 0 0 0 + 0.8900 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0300 1.5000 0.0000 C 0 0 1 0 0 0 + -0.5400 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8400 1.0100 0.0000 N 0 0 0 0 0 0 + 0.0300 2.5000 0.0000 C 0 0 0 0 0 0 + -0.8400 3.0100 0.0000 O 0 0 0 0 0 0 + 0.9000 3.0000 0.0000 O 0 0 0 0 0 0 + 1.7600 2.5000 0.0000 C 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (24) +ALDRICH + +> <CAS_RN> (24) +112346-82-4 + +> <CAT_NO> (24) +757519 + +> <LONGNAME> (24) +methyl (2S)-2-amino-3-chloropropanoate hydrochloride + +> <MDL_NO> (24) +MFCD00066119 + +> <MF> (24) +C4H8ClNO2·HCl + +> <MW> (24) +174.026 + +> <NAME> (24) +3-Chloro-D-alanine methyl ester hydrochloride + +> <PURITY> (24) +97 + +$$$$ +C4284 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 1.0600 0.0000 0.0000 Cl 0 0 0 0 0 0 + 1.0700 1.0000 0.0000 C 0 0 0 0 0 0 + 0.2000 1.5000 0.0000 C 0 0 1 0 0 0 + -0.3600 1.8300 0.0000 H 0 0 0 0 0 0 + -0.6600 1.0000 0.0000 N 0 0 0 0 0 0 + 0.2000 2.5000 0.0000 C 0 0 0 0 0 0 + -0.6600 3.0000 0.0000 O 0 0 0 0 0 0 + 1.0700 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (25) +SIGMA + +> <CAS_RN> (25) +51887-88-8 + +> <CAT_NO> (25) +C4284 + +> <LONGNAME> (25) +(2S)-2-amino-3-chloropropanoic acid hydrochloride + +> <MDL_NO> (25) +MFCD00012616 + +> <MF> (25) +C3H6ClNO2 · HCl + +> <MW> (25) +159.999 + +> <NAME> (25) +beta-Chloro-D-alanine hydrochloride + +$$$$ +591475 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.5400 0.9300 0.0000 Cl 0 0 0 0 0 0 + -0.3300 0.4300 0.0000 C 0 0 0 0 0 0 + -1.2000 0.9300 0.0000 C 0 0 0 0 0 0 + -2.0600 0.4300 0.0000 N 0 0 0 0 0 0 + -1.1900 1.9300 0.0000 N 0 0 0 0 0 0 + -3.1600 1.8300 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BRAND> (26) +ALDRICH + +> <CAS_RN> (26) +10300-69-3 + +> <CAT_NO> (26) +591475 + +> <LONGNAME> (26) +2-chloroethanimidamide hydrochloride + +> <MDL_NO> (26) +MFCD00053013 + +> <MF> (26) +C2H6Cl2N2 + +> <MW> (26) +128.988 + +> <NAME> (26) +Chloroacetamidine hydrochloride + +> <PURITY> (26) +97 + +$$$$ +717444 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 0.4700 0.8100 0.0000 Cl 0 0 0 0 0 0 + -0.4000 0.3100 0.0000 C 0 0 0 0 0 0 + -1.2600 0.8100 0.0000 C 0 0 0 0 0 0 + -2.1300 0.3100 0.0000 N 0 0 0 0 0 0 + -1.2600 1.8100 0.0000 O 0 0 0 0 0 0 + -2.1200 2.3100 0.0000 C 0 0 0 0 0 0 + -3.4600 2.0100 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 3 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BRAND> (27) +ALDRICH + +> <CAS_RN> (27) +70737-12-1 + +> <CAT_NO> (27) +717444 + +> <LONGNAME> (27) +methyl 2-chloroethanimidoate hydrochloride + +> <MDL_NO> (27) +MFCD16621446 + +> <MF> (27) +C3H7Cl2NO + +> <MW> (27) +144 + +> <NAME> (27) +Methyl 2-chloroacetimidate hydrochloride + +$$$$ +548243 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + -2.2300 1.0400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 11 1 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (28) +ALDRICH + +> <CAS_RN> (28) +19694-10-1 + +> <CAT_NO> (28) +548243 + +> <LONGNAME> (28) +3-amino-4-chlorobenzamide + +> <MDL_NO> (28) +MFCD00035785 + +> <MF> (28) +C7H7ClN2O + +> <MW> (28) +170.598 + +> <NAME> (28) +3-Amino-4-chlorobenzamide + +> <PURITY> (28) +96 + +$$$$ +216062 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4700 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4400 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2200 1.0500 0.0000 C 0 0 0 0 0 0 + -2.2200 2.0500 0.0000 O 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (29) +ALDRICH + +> <CAS_RN> (29) +609-66-5 + +> <CAT_NO> (29) +216062 + +> <LONGNAME> (29) +2-chlorobenzamide + +> <MDL_NO> (29) +MFCD00007973 + +> <MF> (29) +C7H6ClNO + +> <MW> (29) +155.583 + +> <NAME> (29) +2-Chlorobenzamide + +> <PURITY> (29) +98 + +$$$$ +259993 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.0000 0.6200 0.0000 Cl 0 0 0 0 0 0 + -1.1500 0.1000 0.0000 C 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0300 -1.4000 0.0000 C 0 0 0 0 0 0 + -2.8900 -0.8900 0.0000 O 0 0 0 0 0 0 + -2.0300 -2.4000 0.0000 N 0 0 0 0 0 0 + -2.8900 -2.8900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (30) +ALDRICH + +> <CAS_RN> (30) +5814-05-1 + +> <CAT_NO> (30) +259993 + +> <LONGNAME> (30) +2-chlorobenzohydrazide + +> <MDL_NO> (30) +MFCD00007597 + +> <MF> (30) +C7H7ClN2O + +> <MW> (30) +170.598 + +> <NAME> (30) +2-Chlorobenzoic hydrazide + +> <PURITY> (30) +98 + +$$$$ +243736 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.6100 0.0000 Cl 0 0 0 0 0 0 + -1.1500 0.1000 0.0000 C 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 + -2.0300 -2.4000 0.0000 C 0 0 0 0 0 0 + -2.8900 -2.9000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (31) +°C + +> <BRAND> (31) +ALDRICH + +> <CAS_RN> (31) +13078-80-3 + +> <CAT_NO> (31) +243736 + +> <DENSITY> (31) +1.106 + +> <FP> (31) +228.2 + +> <FP_UOM> (31) +°F + +> <LONGNAME> (31) +2-(2-chlorophenyl)ethanamine + +> <MDL_NO> (31) +MFCD00008185 + +> <MF> (31) +C8H10ClN + +> <MIN_BP> (31) +120 + +> <MW> (31) +155.627 + +> <NAME> (31) +2-(2-Chlorophenyl)ethylamine + +> <PURITY> (31) +95 + +$$$$ +C27204 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2300 1.0500 0.0000 C 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (32) +°C + +> <BRAND> (32) +ALDRICH + +> <CAS_RN> (32) +89-97-4 + +> <CAT_NO> (32) +C27204 + +> <DENSITY> (32) +1.173 + +> <FP> (32) +190.4 + +> <FP_UOM> (32) +°F + +> <LONGNAME> (32) +(2-chlorophenyl)methanamine + +> <MAX_BP> (32) +104 + +> <MDL_NO> (32) +MFCD00008108 + +> <MF> (32) +C7H8ClN + +> <MIN_BP> (32) +103 + +> <MW> (32) +141.6 + +> <NAME> (32) +2-Chlorobenzylamine + +> <PURITY> (32) +95 + +$$$$ +340847 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.5000 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -2.2300 -0.9600 0.0000 C 0 0 0 0 0 0 + -2.2300 -1.9600 0.0000 C 0 0 0 0 0 0 + -3.1000 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (33) +°C + +> <BRAND> (33) +ALDRICH + +> <CAS_RN> (33) +13078-79-0 + +> <CAT_NO> (33) +340847 + +> <DENSITY> (33) +1.119 + +> <FP> (33) +235.4 + +> <FP_UOM> (33) +°F + +> <LONGNAME> (33) +2-(3-chlorophenyl)ethanamine + +> <MAX_BP> (33) +113 + +> <MDL_NO> (33) +MFCD00047957 + +> <MF> (33) +C8H10ClN + +> <MIN_BP> (33) +111 + +> <MW> (33) +155.627 + +> <NAME> (33) +2-(3-Chlorophenyl)ethylamine + +> <PURITY> (33) +97 + +$$$$ +127167 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.5100 1.4500 0.0000 Cl 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (34) +°C + +> <BRAND> (34) +ALDRICH + +> <CAS_RN> (34) +4152-90-3 + +> <CAT_NO> (34) +127167 + +> <DENSITY> (34) +1.159 + +> <FP> (34) +208.4 + +> <FP_UOM> (34) +°F + +> <LONGNAME> (34) +(3-chlorophenyl)methanamine + +> <MAX_BP> (34) +112 + +> <MDL_NO> (34) +MFCD00040752 + +> <MF> (34) +C7H8ClN + +> <MIN_BP> (34) +110 + +> <MW> (34) +141.6 + +> <NAME> (34) +3-Chlorobenzylamine + +> <PURITY> (34) +98 + +$$$$ +726966 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 Cl 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 2 0 0 0 + -2.5100 1.7800 0.0000 H 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 8 4 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 1 + 8 10 1 0 + 8 11 1 0 +M END +> <BRAND> (35) +ALDRICH + +> <CAS_RN> (35) +17061-53-9 + +> <CAT_NO> (35) +726966 + +> <LONGNAME> (35) +(1R)-1-(3-chlorophenyl)ethylamine + +> <MDL_NO> (35) +MFCD06761822 + +> <MF> (35) +C8H10ClN + +> <MW> (35) +155.627 + +> <NAME> (35) +(R)-3-Chloro-alpha-methylbenzylamine + +> <PURITY> (35) +99 + +$$$$ +727156 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 Cl 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 1 0 0 0 + -2.5100 1.7800 0.0000 H 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 8 4 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 6 + 8 10 1 0 + 8 11 1 0 +M END +> <BRAND> (36) +ALDRICH + +> <CAS_RN> (36) +68297-62-1 + +> <CAT_NO> (36) +727156 + +> <LONGNAME> (36) +(1S)-1-(3-chlorophenyl)ethylamine + +> <MDL_NO> (36) +MFCD06761823 + +> <MF> (36) +C8H10ClN + +> <MW> (36) +155.627 + +> <NAME> (36) +(S)-3-Chloro-alpha-methylbenzylamine + +> <PURITY> (36) +98.5 + +$$$$ +C23802 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (37) +ALDRICH + +> <CAS_RN> (37) +619-56-7 + +> <CAT_NO> (37) +C23802 + +> <LONGNAME> (37) +4-chlorobenzamide + +> <MDL_NO> (37) +MFCD00007993 + +> <MF> (37) +C7H6ClNO + +> <MW> (37) +155.583 + +> <NAME> (37) +4-Chlorobenzamide + +> <PURITY> (37) +98 + +$$$$ +259616 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4400 0.0000 Cl 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5500 0.0000 C 0 0 0 0 0 0 + -1.9500 -1.5500 0.0000 O 0 0 0 0 0 0 + -2.8100 -0.0500 0.0000 N 0 0 0 0 0 0 + -3.6800 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (38) +ALDRICH + +> <CAS_RN> (38) +536-40-3 + +> <CAT_NO> (38) +259616 + +> <LONGNAME> (38) +4-chlorobenzohydrazide + +> <MDL_NO> (38) +MFCD00007603 + +> <MF> (38) +C7H7ClN2O + +> <MW> (38) +170.598 + +> <NAME> (38) +4-Chlorobenzhydrazide + +> <PURITY> (38) +98 + +$$$$ +549142 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 Cl 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BRAND> (39) +ALDRICH + +> <CAS_RN> (39) +6299-02-1 + +> <CAT_NO> (39) +549142 + +> <DENSITY> (39) +1.08 + +> <FP> (39) +215.6 + +> <FP_UOM> (39) +°F + +> <LONGNAME> (39) +1-(4-chlorophenyl)ethanamine + +> <MDL_NO> (39) +MFCD00044766 + +> <MF> (39) +C8H10ClN + +> <MW> (39) +155.627 + +> <NAME> (39) +1-(4-Chlorophenyl)ethylamine + +> <PURITY> (39) +97 + +$$$$ +C65408 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4400 0.0000 Cl 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 C 0 0 0 0 0 0 + -2.8100 -0.0400 0.0000 C 0 0 0 0 0 0 + -3.6800 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (40) +°C + +> <BRAND> (40) +ALDRICH + +> <CAS_RN> (40) +156-41-2 + +> <CAT_NO> (40) +C65408 + +> <DENSITY> (40) +1.112 + +> <FP> (40) +222.8 + +> <FP_UOM> (40) +°F + +> <LONGNAME> (40) +2-(4-chlorophenyl)ethanamine + +> <MAX_BP> (40) +65 + +> <MDL_NO> (40) +MFCD00008191 + +> <MF> (40) +C8H10ClN + +> <MIN_BP> (40) +60 + +> <MW> (40) +155.627 + +> <NAME> (40) +2-(4-Chlorophenyl)ethylamine + +> <PURITY> (40) +98 + +$$$$ +C27409 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (41) +°C + +> <BRAND> (41) +ALDRICH + +> <CAS_RN> (41) +104-86-9 + +> <CAT_NO> (41) +C27409 + +> <DENSITY> (41) +1.164 + +> <FP> (41) +194 + +> <FP_UOM> (41) +°F + +> <LONGNAME> (41) +(4-chlorophenyl)methanamine + +> <MDL_NO> (41) +MFCD00008121 + +> <MF> (41) +C7H8ClN + +> <MIN_BP> (41) +215 + +> <MW> (41) +141.6 + +> <NAME> (41) +4-Chlorobenzylamine + +> <PURITY> (41) +98 + +$$$$ +18196 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 Cl 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 2 0 0 0 + -2.0100 1.7400 0.0000 H 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 8 5 1 0 + 6 7 1 0 + 8 9 1 1 + 8 10 1 0 + 8 11 1 0 +M END +> <BRAND> (42) +ALDRICH + +> <CAS_RN> (42) +27298-99-3 + +> <CAT_NO> (42) +18196 + +> <DENSITY> (42) +1.11 + +> <FP> (42) +239 + +> <FP_UOM> (42) +°F + +> <LONGNAME> (42) +(1R)-1-(4-chlorophenyl)ethylamine + +> <MDL_NO> (42) +MFCD00671639 + +> <MF> (42) +C8H10ClN + +> <MW> (42) +155.627 + +> <NAME> (42) +(R)-4-Chloro-alpha-methylbenzylamine + +> <PURITY> (42) +95 + +$$$$ +19506 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 Cl 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 1 0 0 0 + -2.0100 1.7400 0.0000 H 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 8 5 1 0 + 6 7 1 0 + 8 9 1 6 + 8 10 1 0 + 8 11 1 0 +M END +> <BRAND> (43) +ALDRICH + +> <CAS_RN> (43) +4187-56-8 + +> <CAT_NO> (43) +19506 + +> <DENSITY> (43) +1.11 + +> <FP> (43) +239 + +> <FP_UOM> (43) +°F + +> <LONGNAME> (43) +(1S)-1-(4-chlorophenyl)ethylamine + +> <MDL_NO> (43) +MFCD00671640 + +> <MF> (43) +C8H10ClN + +> <MW> (43) +155.627 + +> <NAME> (43) +(S)-4-Chloro-alpha-methylbenzylamine + +> <PURITY> (43) +95 + +$$$$ +C58002 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 N 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (44) +ALDRICH + +> <CAS_RN> (44) +6271-78-9 + +> <CAT_NO> (44) +C58002 + +> <LONGNAME> (44) +6-chloronicotinamide + +> <MDL_NO> (44) +MFCD00006242 + +> <MF> (44) +C6H5ClN2O + +> <MW> (44) +156.571 + +> <NAME> (44) +6-Chloronicotinamide + +> <PURITY> (44) +98 + +$$$$ +536008 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 N 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (45) +ALDRICH + +> <CAS_RN> (45) +97004-04-1 + +> <CAT_NO> (45) +536008 + +> <LONGNAME> (45) +(6-chloro-3-pyridinyl)methanamine + +> <MDL_NO> (45) +MFCD00673153 + +> <MF> (45) +C6H7ClN2 + +> <MW> (45) +142.588 + +> <NAME> (45) +5-(Aminomethyl)-2-chloropyridine + +> <PURITY> (45) +97 + +$$$$ +193216 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 Cl 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 N 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.2800 -1.5900 0.0000 C 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 O 0 0 0 0 0 0 + -0.5900 -2.0900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (46) +ALDRICH + +> <CAS_RN> (46) +10366-35-5 + +> <CAT_NO> (46) +193216 + +> <LONGNAME> (46) +2-chloronicotinamide + +> <MDL_NO> (46) +MFCD00006237 + +> <MF> (46) +C6H5ClN2O + +> <MW> (46) +156.571 + +> <NAME> (46) +2-Chloronicotinamide + +> <PURITY> (46) +98 + +$$$$ +738964 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 Cl 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 N 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 N 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.2700 -1.5900 0.0000 N 0 0 0 0 0 0 + -0.5900 -2.0900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (47) +ALDRICH + +> <CAS_RN> (47) +63286-28-2 + +> <CAT_NO> (47) +738964 + +> <LONGNAME> (47) +2-chloro-3-hydrazinopyrazine + +> <MDL_NO> (47) +MFCD08272804 + +> <MF> (47) +C4H5ClN4 + +> <MW> (47) +144.563 + +> <NAME> (47) +2-Chloro-3-hydrazinopyrazine + +> <PURITY> (47) +95 + +$$$$ +632619 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 Cl 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 N 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 N 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 N 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (48) +ALDRICH + +> <CAS_RN> (48) +17284-97-8 + +> <CAT_NO> (48) +632619 + +> <LONGNAME> (48) +3-chloro-6-hydrazinopyridazine + +> <MDL_NO> (48) +MFCD00051740 + +> <MF> (48) +C4H5ClN4 + +> <MW> (48) +144.563 + +> <NAME> (48) +3-Chloro-6-hydrazinopyridazine + +> <PURITY> (48) +97 + +$$$$ +32810 + 10061613032D +http://www.chemnavigator.com + 8 5 0 0 0 0 0 0 0 0999 V2000 + 4.4500 -2.5800 0.0000 Cl 0 0 0 0 0 0 + 5.3200 -3.0800 0.0000 Cl 0 0 0 0 0 0 + 0.0800 -1.1600 0.0000 N 0 0 0 0 0 0 + 0.9400 -0.6600 0.0000 C 0 0 0 0 0 0 + 1.8100 -1.1600 0.0000 C 0 0 0 0 0 0 + 2.6800 -0.6600 0.0000 C 0 0 0 0 0 0 + 3.5400 -1.1600 0.0000 C 0 0 0 0 0 0 + 4.4100 -0.6700 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (49) +SIAL + +> <CAS_RN> (49) +333-93-7 + +> <CAT_NO> (49) +32810 + +> <LONGNAME> (49) +1,4-butanediamine dihydrochloride + +> <MDL_NO> (49) +MFCD00012526 + +> <MF> (49) +C4H12N2 · 2HCl + +> <MW> (49) +161.074 + +> <NAME> (49) +1,4-Diaminobutane dihydrochloride + +> <PURITY> (49) +99 + +$$$$ +D23807 + 10061613032D +http://www.chemnavigator.com + 7 4 0 0 0 0 0 0 0 0999 V2000 + 4.0200 -2.3300 0.0000 Cl 0 0 0 0 0 0 + 4.8800 -2.8300 0.0000 Cl 0 0 0 0 0 0 + 0.1800 -0.9800 0.0000 N 0 0 0 0 0 0 + 1.0500 -0.4800 0.0000 C 0 0 0 0 0 0 + 1.9100 -0.9800 0.0000 C 0 0 0 0 0 0 + 2.7800 -0.4800 0.0000 C 0 0 0 0 0 0 + 3.6400 -0.9900 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (50) +ALDRICH + +> <CAS_RN> (50) +10517-44-9 + +> <CAT_NO> (50) +D23807 + +> <LONGNAME> (50) +1,3-propanediamine dihydrochloride + +> <MDL_NO> (50) +MFCD00012525 + +> <MF> (50) +C3H10N2 · 2HCl + +> <MW> (50) +147.047 + +> <NAME> (50) +1,3-Diaminopropane dihydrochloride + +> <PURITY> (50) +98 + +$$$$ +195804 + 10061613032D +http://www.chemnavigator.com + 6 3 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 4.0200 -2.3300 0.0000 Cl 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (51) +ALDRICH + +> <CAS_RN> (51) +333-18-6 + +> <CAT_NO> (51) +195804 + +> <LONGNAME> (51) +1,2-ethanediamine dihydrochloride + +> <MDL_NO> (51) +MFCD00012524 + +> <MF> (51) +C2H8N2 · 2HCl + +> <MW> (51) +133.02 + +> <NAME> (51) +Ethylenediamine dihydrochloride + +> <PURITY> (51) +98 + +$$$$ +66770 + 10061613032D +http://www.chemnavigator.com + 5 2 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -3.3200 -1.9100 0.0000 Cl 0 0 0 0 0 0 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (52) +ALDRICH + +> <CAS_RN> (52) +57166-92-4 + +> <CAT_NO> (52) +66770 + +> <LONGNAME> (52) +methanediamine dihydrochloride + +> <MDL_NO> (52) +MFCD00040377 + +> <MF> (52) +CH6N2 · 2HCl + +> <MW> (52) +118.993 + +> <NAME> (52) +Methylenediamine dihydrochloride + +> <PURITY> (52) +98 + +$$$$ +670219 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5500 0.0000 Cl 0 0 0 0 0 0 + -0.4600 -4.5400 0.0000 Cl 0 0 0 0 0 0 + -1.3500 -1.7700 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.2700 0.0000 C 0 0 2 0 0 0 + 0.0800 -0.9400 0.0000 H 0 0 0 0 0 0 + 0.4400 -1.6700 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.8600 0.0000 H 0 0 0 0 0 0 + 1.1000 -0.9300 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 + 0.6600 -2.6500 0.0000 N 0 0 0 0 0 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 10 1 0 + 6 7 1 1 + 6 8 1 0 + 6 11 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (53) +ALDRICH + +> <CAS_RN> (53) +477873-22-6 + +> <CAT_NO> (53) +670219 + +> <LONGNAME> (53) +(1S,2S)-1,2-cyclopentanediamine dihydrochloride + +> <MDL_NO> (53) +MFCD10000874 + +> <MF> (53) +C5H12N2 · 2HCl + +> <MW> (53) +173.085 + +> <NAME> (53) +(1S,2S)-trans-1,2-Cyclopentanediamine dihydrochloride + +> <PURITY> (53) +98.5 + +$$$$ +670324 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5500 0.0000 Cl 0 0 0 0 0 0 + -0.4600 -4.5400 0.0000 Cl 0 0 0 0 0 0 + -1.3500 -1.7700 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.2700 0.0000 C 0 0 1 0 0 0 + 0.0800 -0.9400 0.0000 H 0 0 0 0 0 0 + 0.4400 -1.6700 0.0000 C 0 0 1 0 0 0 + 1.0600 -1.8600 0.0000 H 0 0 0 0 0 0 + 1.1000 -0.9300 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 + 0.6600 -2.6500 0.0000 N 0 0 0 0 0 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 10 1 0 + 6 7 1 6 + 6 8 1 0 + 6 11 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (54) +ALDRICH + +> <CAS_RN> (54) +1030390-38-5 + +> <CAT_NO> (54) +670324 + +> <LONGNAME> (54) +(1R,2R)-1,2-cyclopentanediamine dihydrochloride + +> <MDL_NO> (54) +MFCD10000875 + +> <MF> (54) +C5H12N2 · 2HCl + +> <MW> (54) +173.085 + +> <NAME> (54) +(1R,2R)-trans-1,2-Cyclopentanediamine dihydrochloride + +> <PURITY> (54) +98.5 + +$$$$ +412562 + 10061613032D +http://www.chemnavigator.com + 8 5 0 0 1 0 0 0 0 0999 V2000 + 2.0800 3.6000 0.0000 Cl 0 0 0 0 0 0 + 2.5800 4.4700 0.0000 Cl 0 0 0 0 0 0 + -0.0400 0.6700 0.0000 N 0 0 0 0 0 0 + 0.8200 1.1700 0.0000 C 0 0 2 0 0 0 + 1.3900 1.5000 0.0000 H 0 0 0 0 0 0 + 0.8200 2.1800 0.0000 C 0 0 0 0 0 0 + 1.6900 2.6700 0.0000 N 0 0 0 0 0 0 + 1.6900 0.6700 0.0000 C 0 0 0 0 0 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 +M END +> <BRAND> (55) +ALDRICH + +> <CAS_RN> (55) +19777-66-3 + +> <CAT_NO> (55) +412562 + +> <LONGNAME> (55) +(2S)-1,2-propanediamine dihydrochloride + +> <MDL_NO> (55) +MFCD00050706 + +> <MF> (55) +C3H10N2 · 2HCl + +> <MW> (55) +147.047 + +> <NAME> (55) +(S)-(-)-1,2-Diaminopropane dihydrochloride + +> <PURITY> (55) +99 + +$$$$ +412554 + 10061613032D +http://www.chemnavigator.com + 8 5 0 0 1 0 0 0 0 0999 V2000 + 2.0800 3.6000 0.0000 Cl 0 0 0 0 0 0 + 2.5800 4.4700 0.0000 Cl 0 0 0 0 0 0 + -0.0400 0.6700 0.0000 N 0 0 0 0 0 0 + 0.8200 1.1700 0.0000 C 0 0 1 0 0 0 + 1.3900 1.5000 0.0000 H 0 0 0 0 0 0 + 0.8200 2.1800 0.0000 C 0 0 0 0 0 0 + 1.6900 2.6700 0.0000 N 0 0 0 0 0 0 + 1.6900 0.6700 0.0000 C 0 0 0 0 0 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 +M END +> <BRAND> (56) +ALDRICH + +> <CAS_RN> (56) +19777-67-4 + +> <CAT_NO> (56) +412554 + +> <LONGNAME> (56) +(2R)-1,2-propanediamine dihydrochloride + +> <MDL_NO> (56) +MFCD00239481 + +> <MF> (56) +C3H10N2 · 2HCl + +> <MW> (56) +147.047 + +> <NAME> (56) +(R)-(+)-1,2-Diaminopropane dihydrochloride + +> <PURITY> (56) +99 + +$$$$ +450251 + 10061613032D +http://www.chemnavigator.com + 4 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -3.3200 -1.9100 0.0000 Cl 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 +M END +> <BRAND> (57) +ALDRICH + +> <CAS_RN> (57) +5341-61-7 + +> <CAT_NO> (57) +450251 + +> <DENSITY> (57) +1.42 + +> <LONGNAME> (57) +hydrazine dihydrochloride + +> <MDL_NO> (57) +MFCD00064543 + +> <MF> (57) +H4N2 · 2HCl + +> <MW> (57) +104.966 + +> <NAME> (57) +Hydrazine dihydrochloride + +> <PURITY> (57) +99.99 + +$$$$ +738840 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + -1.6000 -4.6600 0.0000 Cl 0 0 0 0 0 0 + -1.9300 -5.6100 0.0000 Cl 0 0 0 0 0 0 + -1.0800 -1.0200 0.0000 N 0 0 0 0 0 0 + -0.2700 -1.6200 0.0000 C 0 0 0 0 0 0 + 0.5400 -1.0400 0.0000 N 0 0 0 0 0 0 + 0.2600 -0.0900 0.0000 C 0 0 0 0 0 0 + -0.7500 -0.0700 0.0000 C 0 0 0 0 0 0 + -0.2700 -2.6200 0.0000 C 0 0 0 0 0 0 + -1.1400 -3.1200 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 3 7 1 0 + 4 5 2 0 + 4 8 1 0 + 5 6 1 0 + 6 7 2 0 + 8 9 1 0 +M END +> <BRAND> (58) +ALDRICH + +> <CAS_RN> (58) +22600-77-7 + +> <CAT_NO> (58) +738840 + +> <LONGNAME> (58) +1H-imidazol-2-ylmethanamine dihydrochloride + +> <MDL_NO> (58) +MFCD06738779 + +> <MF> (58) +C4H7N3 · 2HCl + +> <MW> (58) +170.041 + +> <NAME> (58) +2-(Aminomethyl)imidazole dihydrochloride + +> <PURITY> (58) +97 + +$$$$ +404624 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + -1.3100 2.2700 0.0000 Cl 0 0 0 0 0 0 + -1.8000 3.1400 0.0000 Cl 0 0 0 0 0 0 + 0.6200 1.8700 0.0000 N 0 0 0 0 0 0 + -0.3700 1.6600 0.0000 C 0 0 0 0 0 0 + -0.4700 0.6700 0.0000 C 0 0 0 0 0 0 + 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 + 1.1200 1.0000 0.0000 C 0 0 0 0 0 0 + -1.3300 0.1700 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 1 0 +M END +> <BRAND> (59) +ALDRICH + +> <CAS_RN> (59) +103831-11-4 + +> <CAT_NO> (59) +404624 + +> <LONGNAME> (59) +3-pyrrolidinamine dihydrochloride + +> <MDL_NO> (59) +MFCD00060176 + +> <MF> (59) +C4H10N2 · 2HCl + +> <MW> (59) +159.058 + +> <NAME> (59) +3-Aminopyrrolidine dihydrochloride + +> <PURITY> (59) +98 + +$$$$ +293369 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 2.0700 3.6000 0.0000 Cl 0 0 0 0 0 0 + 2.5700 4.4700 0.0000 Cl 0 0 0 0 0 0 + 1.4600 2.8000 0.0000 N 0 0 0 0 0 0 + 0.6000 2.3000 0.0000 C 0 0 0 0 0 0 + 0.6000 1.3000 0.0000 C 0 0 0 0 0 0 + 1.4700 0.8000 0.0000 C 0 0 0 0 0 0 + 2.3300 1.3000 0.0000 C 0 0 0 0 0 0 + 2.3300 2.3000 0.0000 C 0 0 0 0 0 0 + -0.2700 0.8000 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 9 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (60) +ALDRICH + +> <CAS_RN> (60) +138060-07-8 + +> <CAT_NO> (60) +293369 + +> <LONGNAME> (60) +3-piperidinamine dihydrochloride + +> <MDL_NO> (60) +MFCD00012773 + +> <MF> (60) +C5H12N2 · 2HCl + +> <MW> (60) +173.085 + +> <NAME> (60) +3-Aminopiperidine dihydrochloride + +> <PURITY> (60) +97 + +$$$$ +674109 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 2.0700 3.6000 0.0000 Cl 0 0 0 0 0 0 + 2.5700 4.4700 0.0000 Cl 0 0 0 0 0 0 + 1.4500 2.8100 0.0000 N 0 0 0 0 0 0 + 0.5800 2.3100 0.0000 C 0 0 0 0 0 0 + 0.5800 1.3100 0.0000 C 0 0 2 0 0 0 + 0.5800 0.6600 0.0000 H 0 0 0 0 0 0 + 1.4500 0.8100 0.0000 C 0 0 0 0 0 0 + 2.3100 1.3100 0.0000 C 0 0 0 0 0 0 + 2.3100 2.3100 0.0000 C 0 0 0 0 0 0 + -0.2800 0.8100 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 3 9 1 0 + 5 4 1 0 + 5 6 1 1 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (61) +ALDRICH + +> <CAS_RN> (61) +334618-07-4 + +> <CAT_NO> (61) +674109 + +> <LONGNAME> (61) +(3S)-3-piperidinamine dihydrochloride + +> <MDL_NO> (61) +MFCD03427036 + +> <MF> (61) +C5H12N2 · 2HCl + +> <MW> (61) +173.085 + +> <NAME> (61) +(S)-(+)-3-Aminopiperidine dihydrochloride + +> <PURITY> (61) +96 + +$$$$ +536563 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + -1.3100 2.2700 0.0000 Cl 0 0 0 0 0 0 + -1.8000 3.1400 0.0000 Cl 0 0 0 0 0 0 + 0.6600 1.8900 0.0000 N 0 0 0 0 0 0 + -0.3300 1.6800 0.0000 C 0 0 0 0 0 0 + -0.4300 0.6900 0.0000 C 0 0 1 0 0 0 + -0.4300 0.0400 0.0000 H 0 0 0 0 0 0 + 0.4800 0.2700 0.0000 C 0 0 0 0 0 0 + 1.1600 1.0200 0.0000 C 0 0 0 0 0 0 + -1.3000 0.1900 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 3 8 1 0 + 5 4 1 0 + 5 6 1 6 + 5 7 1 0 + 5 9 1 0 + 7 8 1 0 +M END +> <BRAND> (62) +ALDRICH + +> <CAS_RN> (62) +116183-81-4 + +> <CAT_NO> (62) +536563 + +> <LONGNAME> (62) +(3R)-3-pyrrolidinamine dihydrochloride + +> <MDL_NO> (62) +MFCD00070604 + +> <MF> (62) +C4H10N2 · 2HCl + +> <MW> (62) +159.058 + +> <NAME> (62) +(R)-(-)-3-Aminopyrrolidine dihydrochloride + +$$$$ +15626 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 2.0700 3.6000 0.0000 Cl 0 0 0 0 0 0 + 2.5700 4.4700 0.0000 Cl 0 0 0 0 0 0 + 1.4500 2.8100 0.0000 N 0 0 0 0 0 0 + 0.5800 2.3100 0.0000 C 0 0 0 0 0 0 + 0.5800 1.3100 0.0000 C 0 0 1 0 0 0 + 0.5800 0.6600 0.0000 H 0 0 0 0 0 0 + 1.4500 0.8100 0.0000 C 0 0 0 0 0 0 + 2.3100 1.3100 0.0000 C 0 0 0 0 0 0 + 2.3100 2.3100 0.0000 C 0 0 0 0 0 0 + -0.2800 0.8100 0.0000 N 0 0 0 0 0 0 + 3 4 1 0 + 3 9 1 0 + 5 4 1 0 + 5 6 1 6 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (63) +ALDRICH + +> <CAS_RN> (63) +334618-23-4 + +> <CAT_NO> (63) +15626 + +> <LONGNAME> (63) +(3R)-3-piperidinamine dihydrochloride + +> <MDL_NO> (63) +MFCD06799458 + +> <MF> (63) +C5H12N2 · 2HCl + +> <MW> (63) +173.085 + +> <NAME> (63) +(R)-(-)-3-Aminopiperidine dihydrochloride + +> <PURITY> (63) +98 + +$$$$ +751790 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + -1.6000 -4.6600 0.0000 Cl 0 0 0 0 0 0 + -1.9300 -5.6100 0.0000 Cl 0 0 0 0 0 0 + -1.1600 -0.9900 0.0000 N 0 0 0 0 0 0 + -0.3600 -1.5900 0.0000 C 0 0 2 0 0 0 + 0.2100 -1.9200 0.0000 H 0 0 0 0 0 0 + 0.4600 -1.0100 0.0000 C 0 0 0 0 0 0 + 0.1700 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.8400 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.3600 -2.5900 0.0000 C 0 0 0 0 0 0 + -1.2200 -3.0900 0.0000 N 0 0 0 0 0 0 + 4 3 1 0 + 3 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 9 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BRAND> (64) +ALDRICH + +> <CAS_RN> (64) +119020-04-1 + +> <CAT_NO> (64) +751790 + +> <LONGNAME> (64) +(2R)-2-pyrrolidinylmethanamine dihydrochloride + +> <MDL_NO> (64) +MFCD11974899 + +> <MF> (64) +C5H12N2 · 2HCl + +> <MW> (64) +173.085 + +> <NAME> (64) +(R)-2-(Aminomethylpyrrolidine dihydrochloride + +> <PURITY> (64) +95 + +$$$$ +A2641 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + -3.8800 2.2800 0.0000 Cl 0 0 0 0 0 0 + -2.1700 2.2400 0.0000 N 0 0 0 0 0 0 + -1.3000 1.7400 0.0000 C 0 0 0 0 0 0 + -1.3100 0.7400 0.0000 C 0 0 0 0 0 0 + -2.1800 0.2400 0.0000 N 0 0 0 0 0 0 + -0.4500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.4500 -0.7700 0.0000 O 0 0 0 0 0 0 + 0.4200 0.7300 0.0000 O 0 0 0 0 0 0 + -3.0400 1.7500 0.0000 C 0 0 0 0 0 0 + -2.1600 3.2400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 9 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (65) +SIGMA + +> <CAS_RN> (65) +102029-69-6 + +> <CAT_NO> (65) +A2641 + +> <LONGNAME> (65) +3-(dimethylamino)alanine dihydrochloride + +> <MDL_NO> (65) +MFCD00036990 + +> <MF> (65) +C5H12N2O2 · 2HCl + +> <MW> (65) +168.623 + +> <NAME> (65) +4-Aza-DL-leucine dihydrochloride + +$$$$ +728152 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 + 0.7600 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.7600 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.6200 0.0000 0.0000 C 0 0 0 0 0 0 + 1.6300 -2.0000 0.0000 C 0 0 0 0 0 0 + 2.4900 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.1100 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.1100 -3.0000 0.0000 O 0 0 0 0 0 0 + -0.9700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.8400 -2.0000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 5 1 0 + 2 7 1 0 + 3 4 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (66) +ALDRICH + +> <CAS_RN> (66) +108723-79-1 + +> <CAT_NO> (66) +728152 + +> <LONGNAME> (66) +2-amino-N,N-diethylacetamide hydrochloride + +> <MDL_NO> (66) +MFCD07366745 + +> <MF> (66) +C6H14N2O · HCl + +> <MW> (66) +166.651 + +> <NAME> (66) +2-Amino-N,N-diethylacetamide hydrochloride + +> <PURITY> (66) +98 + +$$$$ +D150959 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + -3.3100 -1.9200 0.0000 Cl 0 0 0 0 0 0 + -0.1100 -1.8000 0.0000 N 0 0 0 0 0 0 + 0.7500 -1.2900 0.0000 C 0 0 0 0 0 0 + -0.1100 -2.8000 0.0000 C 0 0 0 0 0 0 + -0.9800 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.8400 -1.8000 0.0000 N 0 0 0 0 0 0 + -0.9800 -0.3000 0.0000 N 0 0 0 0 0 0 + -1.8500 0.2000 0.0000 C 0 0 0 0 0 0 + -1.8500 1.2000 0.0000 N 0 0 0 0 0 0 + -2.7100 -0.3000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (67) +ALDRICH + +> <CAS_RN> (67) +1115-70-4 + +> <CAT_NO> (67) +D150959 + +> <LONGNAME> (67) +N,N-dimethylimidodicarbonimidic diamide hydrochloride + +> <MDL_NO> (67) +MFCD00012582 + +> <MF> (67) +C4H11N5 · HCl + +> <MW> (67) +165.625 + +> <NAME> (67) +1,1-Dimethylbiguanide hydrochloride + +> <PURITY> (67) +97 + +$$$$ +S4763 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -0.0100 -4.6500 0.0000 Cl 0 0 0 0 0 0 + 0.9300 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0700 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0700 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.9300 -3.0000 0.0000 O 0 0 0 0 0 0 + -0.8000 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.9400 0.0000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (68) +SIGMA + +> <CAS_RN> (68) +5325-64-4 + +> <CAT_NO> (68) +S4763 + +> <LONGNAME> (68) +2-(methylamino)acetamide hydrochloride + +> <MDL_NO> (68) +MFCD00058283 + +> <MF> (68) +C3H8N2O · HCl + +> <MW> (68) +124.57 + +> <NAME> (68) +Sarcosinamide hydrochloride + +$$$$ +A8784 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 0.0100 6.6500 0.0000 Cl 0 0 0 0 0 0 + 1.2400 4.1400 0.0000 N 0 0 0 0 0 0 + 0.3700 3.6500 0.0000 C 0 0 0 0 0 0 + 0.3700 2.6500 0.0000 C 0 0 0 0 0 0 + -0.5000 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5000 1.1500 0.0000 C 0 0 0 0 0 0 + -1.3600 0.6500 0.0000 N 0 0 0 0 0 0 + 1.2400 5.1400 0.0000 C 0 0 0 0 0 0 + 0.3800 5.6500 0.0000 O 0 0 0 0 0 0 + 2.1100 5.6400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (69) +ALDRICH + +> <CAS_RN> (69) +18233-70-0 + +> <CAT_NO> (69) +A8784 + +> <LONGNAME> (69) +N-(4-aminobutyl)acetamide hydrochloride + +> <MDL_NO> (69) +MFCD00058264 + +> <MF> (69) +C6H14N2O · HCl + +> <MW> (69) +166.651 + +> <NAME> (69) +N-Acetylputrescine hydrochloride + +> <PURITY> (69) +98 + +$$$$ +222402 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + -0.0100 -3.6500 0.0000 Cl 0 0 0 0 0 0 + 0.4500 -0.5000 0.0000 N 0 0 0 0 0 0 + -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 + 0.4500 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.3100 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.4200 -2.0000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (70) +ALDRICH + +> <CAS_RN> (70) +21770-81-0 + +> <CAT_NO> (70) +222402 + +> <LONGNAME> (70) +N-methylguanidine hydrochloride + +> <MDL_NO> (70) +MFCD00012576 + +> <MF> (70) +C2H7N3 · HCl + +> <MW> (70) +109.558 + +> <NAME> (70) +Methylguanidine hydrochloride + +> <PURITY> (70) +98 + +$$$$ +396494 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 N 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 N 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (71) +ALDRICH + +> <CAS_RN> (71) +1937-19-5 + +> <CAT_NO> (71) +396494 + +> <LONGNAME> (71) +hydrazinecarboximidamide hydrochloride + +> <MDL_NO> (71) +MFCD00039074 + +> <MF> (71) +CH6N4 · HCl + +> <MW> (71) +110.546 + +> <NAME> (71) +Aminoguanidine hydrochloride + +> <PURITY> (71) +98 + +$$$$ +143413 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + 0.1000 1.1500 0.0000 N 0 0 0 0 0 0 + -0.7700 0.6500 0.0000 N 0 0 0 0 0 0 + 0.1000 2.1500 0.0000 C 0 0 0 0 0 0 + -0.7600 2.6500 0.0000 N 0 0 0 0 0 0 + 0.9700 2.6400 0.0000 N 0 0 0 0 0 0 + 1.8300 2.1500 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 +M END +> <BRAND> (72) +ALDRICH + +> <CAS_RN> (72) +36062-19-8 + +> <CAT_NO> (72) +143413 + +> <LONGNAME> (72) +hydrazinecarboximidohydrazide hydrochloride + +> <MDL_NO> (72) +MFCD00012948 + +> <MF> (72) +CH7N5 · HCl + +> <MW> (72) +125.561 + +> <NAME> (72) +1,3-Diaminoguanidine monohydrochloride + +> <PURITY> (72) +98 + +$$$$ +S2201 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 N 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 O 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (73) +ALDRICH + +> <CAS_RN> (73) +563-41-7 + +> <CAT_NO> (73) +S2201 + +> <LONGNAME> (73) +hydrazinecarboxamide hydrochloride + +> <MDL_NO> (73) +MFCD00013009 + +> <MF> (73) +CH5N3O · HCl + +> <MW> (73) +111.531 + +> <NAME> (73) +Semicarbazide hydrochloride + +> <PURITY> (73) +99 + +$$$$ +194972 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 3.4300 -0.0100 0.0000 Cl 0 0 0 0 0 0 + 1.4300 -0.3200 0.0000 N 0 0 0 0 0 0 + 0.5600 -0.8200 0.0000 N 0 0 0 0 0 0 + 1.4300 0.6800 0.0000 C 0 0 0 0 0 0 + 0.4300 0.6800 0.0000 C 0 0 0 0 0 0 + 2.4300 0.6800 0.0000 C 0 0 0 0 0 0 + 1.4300 1.6800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BRAND> (74) +ALDRICH + +> <CAS_RN> (74) +7400-27-3 + +> <CAT_NO> (74) +194972 + +> <LONGNAME> (74) +1-tert-butylhydrazine hydrochloride + +> <MDL_NO> (74) +MFCD00012947 + +> <MF> (74) +C4H12N2 · HCl + +> <MW> (74) +124.613 + +> <NAME> (74) +tert-Butylhydrazine hydrochloride + +> <PURITY> (74) +98 + +$$$$ +128279 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 5.3200 -3.0800 0.0000 Cl 0 0 0 0 0 0 + 0.7900 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.0700 -1.4100 0.0000 N 0 0 0 0 0 0 + 1.6600 -1.4200 0.0000 C 0 0 0 0 0 0 + 2.5300 -0.9200 0.0000 C 0 0 0 0 0 0 + 2.5300 0.0800 0.0000 O 0 0 0 0 0 0 + 3.3900 -1.4200 0.0000 O 0 0 0 0 0 0 + 4.2600 -0.9200 0.0000 C 0 0 0 0 0 0 + 5.1200 -1.4200 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (75) +ALDRICH + +> <CAS_RN> (75) +6945-92-2 + +> <CAT_NO> (75) +128279 + +> <LONGNAME> (75) +ethyl hydrazinoacetate hydrochloride + +> <MDL_NO> (75) +MFCD00012923 + +> <MF> (75) +C4H10N2O2 · HCl + +> <MW> (75) +154.596 + +> <NAME> (75) +Ethyl hydrazinoacetate hydrochloride + +> <PURITY> (75) +97 + +$$$$ +462888 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -2.9400 -5.1000 0.0000 Cl 0 0 0 0 0 0 + -1.1900 -3.3100 0.0000 N 0 0 0 0 0 0 + -2.0500 -3.8100 0.0000 N 0 0 0 0 0 0 + -1.1800 -2.3100 0.0000 C 0 0 0 0 0 0 + -0.3200 -1.8100 0.0000 C 0 0 0 0 0 0 + -0.3200 -0.8100 0.0000 C 0 0 0 0 0 0 + -1.1900 -0.3100 0.0000 C 0 0 0 0 0 0 + -2.0500 -0.8100 0.0000 C 0 0 0 0 0 0 + -2.0500 -1.8100 0.0000 C 0 0 0 0 0 0 + -1.1900 0.6900 0.0000 C 0 0 0 0 0 0 + 0.5500 -2.3000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 11 1 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (76) +ALDRICH + +> <CAS_RN> (76) +60480-83-3 + +> <CAT_NO> (76) +462888 + +> <LONGNAME> (76) +1-(2,4-dimethylphenyl)hydrazine hydrochloride + +> <MDL_NO> (76) +MFCD00013381 + +> <MF> (76) +C8H12N2 · HCl + +> <MW> (76) +172.657 + +> <NAME> (76) +2,4-Dimethylphenylhydrazine hydrochloride + +> <PURITY> (76) +97 + +$$$$ +324299 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -0.6900 -2.6000 0.0000 N 0 0 0 0 0 0 + -1.5500 -3.1000 0.0000 N 0 0 0 0 0 0 + -0.6900 -1.6000 0.0000 C 0 0 0 0 0 0 + 0.1800 -1.1000 0.0000 C 0 0 0 0 0 0 + 0.1800 -0.1000 0.0000 C 0 0 0 0 0 0 + -0.6900 0.4000 0.0000 C 0 0 0 0 0 0 + -1.5500 -0.1000 0.0000 C 0 0 0 0 0 0 + -1.5500 -1.1000 0.0000 C 0 0 0 0 0 0 + -2.4100 0.4100 0.0000 C 0 0 0 0 0 0 + 1.0500 -1.5900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 11 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BRAND> (77) +ALDRICH + +> <CAS_RN> (77) +56737-78-1 + +> <CAT_NO> (77) +324299 + +> <LONGNAME> (77) +1-(2,5-dimethylphenyl)hydrazine hydrochloride + +> <MDL_NO> (77) +MFCD00013382 + +> <MF> (77) +C8H12N2 · HCl + +> <MW> (77) +172.657 + +> <NAME> (77) +2,5-Dimethylphenylhydrazine hydrochloride + +> <PURITY> (77) +97 + +$$$$ +393916 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -2.5200 -4.3700 0.0000 Cl 0 0 0 0 0 0 + -1.0000 -2.4400 0.0000 N 0 0 0 0 0 0 + -1.8600 -2.9400 0.0000 N 0 0 0 0 0 0 + -0.9900 -1.4400 0.0000 C 0 0 0 0 0 0 + -0.1300 -0.9400 0.0000 C 0 0 0 0 0 0 + -0.1300 0.0500 0.0000 C 0 0 0 0 0 0 + -0.9900 0.5500 0.0000 C 0 0 0 0 0 0 + -1.8600 0.0600 0.0000 C 0 0 0 0 0 0 + -1.8600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.7500 -1.4300 0.0000 C 0 0 0 0 0 0 + 1.6000 -0.9300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (78) +ALDRICH + +> <CAS_RN> (78) +19398-06-2 + +> <CAT_NO> (78) +393916 + +> <LONGNAME> (78) +1-(2-ethylphenyl)hydrazine hydrochloride + +> <MDL_NO> (78) +MFCD00071599 + +> <MF> (78) +C8H12N2 · HCl + +> <MW> (78) +172.657 + +> <NAME> (78) +2-Ethylphenylhydrazine hydrochloride + +> <PURITY> (78) +98 + +$$$$ +281905 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -0.8500 -2.5100 0.0000 N 0 0 0 0 0 0 + -1.7200 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8500 -1.5100 0.0000 C 0 0 0 0 0 0 + 0.0200 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 + -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 + -1.7200 0.0000 0.0000 C 0 0 0 0 0 0 + -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 + 0.8900 -1.4900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (79) +ALDRICH + +> <CAS_RN> (79) +635-26-7 + +> <CAT_NO> (79) +281905 + +> <LONGNAME> (79) +1-(2-methylphenyl)hydrazine hydrochloride + +> <MDL_NO> (79) +MFCD00012925 + +> <MF> (79) +C7H10N2 · HCl + +> <MW> (79) +158.63 + +> <NAME> (79) +o-Tolylhydrazine hydrochloride + +> <PURITY> (79) +97 + +$$$$ +540455 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -2.9400 -5.1000 0.0000 Cl 0 0 0 0 0 0 + -1.1200 -3.3500 0.0000 N 0 0 0 0 0 0 + -1.9900 -3.8500 0.0000 N 0 0 0 0 0 0 + -1.1200 -2.3500 0.0000 C 0 0 0 0 0 0 + -0.2500 -1.8500 0.0000 C 0 0 0 0 0 0 + -0.2500 -0.8500 0.0000 C 0 0 0 0 0 0 + -1.1200 -0.3500 0.0000 C 0 0 0 0 0 0 + -1.9800 -0.8500 0.0000 C 0 0 0 0 0 0 + -1.9800 -1.8500 0.0000 C 0 0 0 0 0 0 + -1.1200 0.6500 0.0000 C 0 0 0 0 0 0 + 0.6100 -0.3500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 11 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (80) +ALDRICH + +> <CAS_RN> (80) +60481-51-8 + +> <CAT_NO> (80) +540455 + +> <LONGNAME> (80) +1-(3,4-dimethylphenyl)hydrazine hydrochloride + +> <MDL_NO> (80) +MFCD00052270 + +> <MF> (80) +C8H12N2 · HCl + +> <MW> (80) +172.657 + +> <NAME> (80) +3,4-Dimethylphenylhydrazine hydrochloride + +> <PURITY> (80) +97 + +$$$$ +T40401 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -2.9400 -5.1000 0.0000 Cl 0 0 0 0 0 0 + -1.2100 -3.3000 0.0000 N 0 0 0 0 0 0 + -2.0800 -3.7900 0.0000 N 0 0 0 0 0 0 + -1.2100 -2.3000 0.0000 C 0 0 0 0 0 0 + -0.3400 -1.7900 0.0000 C 0 0 0 0 0 0 + -0.3500 -0.8000 0.0000 C 0 0 0 0 0 0 + -1.2100 -0.3000 0.0000 C 0 0 0 0 0 0 + -2.0800 -0.7900 0.0000 C 0 0 0 0 0 0 + -2.0800 -1.8000 0.0000 C 0 0 0 0 0 0 + 0.5200 -0.3000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (81) +ALDRICH + +> <CAS_RN> (81) +637-04-7 + +> <CAT_NO> (81) +T40401 + +> <LONGNAME> (81) +1-(3-methylphenyl)hydrazine hydrochloride + +> <MDL_NO> (81) +MFCD00012932 + +> <MF> (81) +C7H10N2 · HCl + +> <MW> (81) +158.63 + +> <NAME> (81) +m-Tolylhydrazine hydrochloride + +> <PURITY> (81) +99 + +$$$$ +453471 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -3.3800 -5.8500 0.0000 Cl 0 0 0 0 0 0 + -1.3900 -4.2000 0.0000 N 0 0 0 0 0 0 + -2.2500 -4.6900 0.0000 N 0 0 0 0 0 0 + -1.3800 -3.2000 0.0000 C 0 0 0 0 0 0 + -0.5200 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.5200 -1.7000 0.0000 C 0 0 0 0 0 0 + -1.3800 -1.2000 0.0000 C 0 0 0 0 0 0 + -2.2500 -1.6900 0.0000 C 0 0 0 0 0 0 + -2.2500 -2.7000 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.2000 0.0000 C 0 0 0 0 0 0 + -1.3900 0.8000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 3 0 +M END +> <BRAND> (82) +ALDRICH + +> <CAS_RN> (82) +2863-98-1 + +> <CAT_NO> (82) +453471 + +> <LONGNAME> (82) +4-hydrazinobenzonitrile hydrochloride + +> <MDL_NO> (82) +MFCD00673994 + +> <MF> (82) +C7H7N3 · HCl + +> <MW> (82) +169.613 + +> <NAME> (82) +4-Cyanophenylhydrazine hydrochloride + +> <PURITY> (82) +97 + +$$$$ +T40606 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -2.9400 -5.1000 0.0000 Cl 0 0 0 0 0 0 + -1.0700 -3.3800 0.0000 N 0 0 0 0 0 0 + -1.9400 -3.8800 0.0000 N 0 0 0 0 0 0 + -1.0700 -2.3800 0.0000 C 0 0 0 0 0 0 + -0.2000 -1.8800 0.0000 C 0 0 0 0 0 0 + -0.2000 -0.8800 0.0000 C 0 0 0 0 0 0 + -1.0700 -0.3800 0.0000 C 0 0 0 0 0 0 + -1.9300 -0.8800 0.0000 C 0 0 0 0 0 0 + -1.9300 -1.8800 0.0000 C 0 0 0 0 0 0 + -1.0700 0.6200 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (83) +ALDRICH + +> <CAS_RN> (83) +637-60-5 + +> <CAT_NO> (83) +T40606 + +> <LONGNAME> (83) +1-(4-methylphenyl)hydrazine hydrochloride + +> <MDL_NO> (83) +MFCD00012940 + +> <MF> (83) +C7H10N2 · HCl + +> <MW> (83) +158.63 + +> <NAME> (83) +p-Tolylhydrazine hydrochloride + +> <PURITY> (83) +98 + +$$$$ +152137 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -3.3800 -5.8500 0.0000 Cl 0 0 0 0 0 0 + -1.4500 -4.1600 0.0000 N 0 0 0 0 0 0 + -2.3200 -4.6600 0.0000 N 0 0 0 0 0 0 + -1.4500 -3.1600 0.0000 C 0 0 0 0 0 0 + -0.5800 -2.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 -1.6600 0.0000 C 0 0 0 0 0 0 + -1.4500 -1.1600 0.0000 C 0 0 0 0 0 0 + -2.3100 -1.6500 0.0000 C 0 0 0 0 0 0 + -2.3200 -2.6600 0.0000 C 0 0 0 0 0 0 + -1.4500 -0.1600 0.0000 O 0 0 0 0 0 0 + -0.5900 0.3400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (84) +ALDRICH + +> <CAS_RN> (84) +19501-58-7 + +> <CAT_NO> (84) +152137 + +> <LONGNAME> (84) +1-(4-methoxyphenyl)hydrazine hydrochloride + +> <MDL_NO> (84) +MFCD00012945 + +> <MF> (84) +C7H10N2O · HCl + +> <MW> (84) +174.63 + +> <NAME> (84) +4-Methoxyphenylhydrazine hydrochloride + +> <PURITY> (84) +98 + +$$$$ +114715 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -0.7300 -2.5800 0.0000 N 0 0 0 0 0 0 + -1.6000 -3.0700 0.0000 N 0 0 0 0 0 0 + -0.7300 -1.5800 0.0000 C 0 0 0 0 0 0 + 0.1400 -1.0700 0.0000 C 0 0 0 0 0 0 + 0.1300 -0.0800 0.0000 C 0 0 0 0 0 0 + -0.7300 0.4200 0.0000 C 0 0 0 0 0 0 + -1.6000 -0.0700 0.0000 C 0 0 0 0 0 0 + -1.6000 -1.0800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (85) +ALDRICH + +> <CAS_RN> (85) +59-88-1 + +> <CAT_NO> (85) +114715 + +> <LONGNAME> (85) +1-phenylhydrazine hydrochloride + +> <MDL_NO> (85) +MFCD00012924 + +> <MF> (85) +C6H8N2 · HCl + +> <MW> (85) +144.604 + +> <NAME> (85) +Phenylhydrazine hydrochloride + +> <PURITY> (85) +99 + +$$$$ +736805 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -0.7300 -2.5800 0.0000 N 0 0 0 0 0 0 + -1.6000 -3.0700 0.0000 N 0 0 0 0 0 0 + -0.7300 -1.5800 0.0000 C 0 0 0 0 0 0 + 0.1400 -1.0700 0.0000 C 0 0 0 0 0 0 + 0.1300 -0.0800 0.0000 C 0 0 0 0 0 0 + -0.7300 0.4200 0.0000 N 0 0 0 0 0 0 + -1.6000 -0.0700 0.0000 C 0 0 0 0 0 0 + -1.6000 -1.0800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (86) +ALDRICH + +> <CAS_RN> (86) +52834-40-9 + +> <CAT_NO> (86) +736805 + +> <LONGNAME> (86) +4-hydrazinopyridine hydrochloride + +> <MDL_NO> (86) +MFCD00035353 + +> <MF> (86) +C5H8ClN3 + +> <MW> (86) +145.591 + +> <NAME> (86) +4-Hydrazinopyridine hydrochloride + +> <PURITY> (86) +97 + +$$$$ +519774 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -0.7300 -2.5800 0.0000 N 0 0 0 0 0 0 + -1.6000 -3.0700 0.0000 N 0 0 0 0 0 0 + -0.7300 -1.5800 0.0000 C 0 0 0 0 0 0 + 0.1400 -1.0700 0.0000 C 0 0 0 0 0 0 + 0.1300 -0.0800 0.0000 C 0 0 0 0 0 0 + -0.7300 0.4200 0.0000 C 0 0 0 0 0 0 + -1.6000 -0.0700 0.0000 C 0 0 0 0 0 0 + -1.6000 -1.0800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (87) +ALDRICH + +> <CAS_RN> (87) +24214-73-1 + +> <CAT_NO> (87) +519774 + +> <LONGNAME> (87) +1-cyclohexylhydrazine hydrochloride + +> <MDL_NO> (87) +MFCD00060160 + +> <MF> (87) +C6H15ClN2 + +> <MW> (87) +150.651 + +> <NAME> (87) +Cyclohexylhydrazine hydrochloride + +> <PURITY> (87) +98 + +$$$$ +159158 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 2.4500 1.4100 0.0000 Cl 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 C 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (88) +ALDRICH + +> <CAS_RN> (88) +124-42-5 + +> <CAT_NO> (88) +159158 + +> <LONGNAME> (88) +ethanimidamide hydrochloride + +> <MDL_NO> (88) +MFCD00013016 + +> <MF> (88) +C2H6N2 · HCl + +> <MW> (88) +94.5437 + +> <NAME> (88) +Acetamidine hydrochloride + +> <PURITY> (88) +95 + +$$$$ +188840 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 2.4500 1.4100 0.0000 Cl 0 0 0 0 0 0 + 0.0100 0.6300 0.0000 N 0 0 0 0 0 0 + 0.8800 1.1300 0.0000 C 0 0 0 0 0 0 + 0.8800 2.1300 0.0000 C 0 0 0 0 0 0 + 1.7400 0.6300 0.0000 O 0 0 0 0 0 0 + 1.7400 -0.3700 0.0000 C 0 0 0 0 0 0 + 2.6100 -0.8700 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (89) +ALDRICH + +> <CAS_RN> (89) +2208-07-3 + +> <CAT_NO> (89) +188840 + +> <LONGNAME> (89) +ethyl ethanimidoate hydrochloride + +> <MDL_NO> (89) +MFCD00012572 + +> <MF> (89) +C4H9NO · HCl + +> <MW> (89) +123.582 + +> <NAME> (89) +Ethyl acetimidate hydrochloride + +> <PURITY> (89) +97 + +$$$$ +254940 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 2.4500 1.4100 0.0000 Cl 0 0 0 0 0 0 + 0.1600 0.3800 0.0000 N 0 0 0 0 0 0 + 1.0300 0.8700 0.0000 C 0 0 0 0 0 0 + 1.0300 1.8700 0.0000 C 0 0 0 0 0 0 + 1.8900 0.3700 0.0000 O 0 0 0 0 0 0 + 1.8900 -0.6200 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BRAND> (90) +ALDRICH + +> <CAS_RN> (90) +14777-27-6 + +> <CAT_NO> (90) +254940 + +> <LONGNAME> (90) +methyl ethanimidoate hydrochloride + +> <MDL_NO> (90) +MFCD00012571 + +> <MF> (90) +C3H7NO · HCl + +> <MW> (90) +109.555 + +> <NAME> (90) +Methyl acetimidate hydrochloride + +$$$$ +67877 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 3.7500 2.1600 0.0000 Cl 0 0 0 0 0 0 + 0.2000 0.3100 0.0000 N 0 0 0 0 0 0 + 1.0600 0.8100 0.0000 C 0 0 0 0 0 0 + 1.0600 1.8100 0.0000 C 0 0 0 0 0 0 + 1.9300 2.3100 0.0000 C 0 0 0 0 0 0 + 1.9300 3.3100 0.0000 C 0 0 0 0 0 0 + 1.9300 0.3100 0.0000 O 0 0 0 0 0 0 + 1.9300 -0.6900 0.0000 C 0 0 0 0 0 0 + 2.7900 -1.1900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 3 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (91) +ALDRICH + +> <CAS_RN> (91) +2208-08-4 + +> <CAT_NO> (91) +67877 + +> <LONGNAME> (91) +ethyl butanimidoate hydrochloride + +> <MDL_NO> (91) +MFCD01737439 + +> <MF> (91) +C6H13NO · HCl + +> <MW> (91) +151.636 + +> <NAME> (91) +Ethyl butyrimidate hydrochloride + +> <PURITY> (91) +97 + +$$$$ +PH016244 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 5.0500 2.9000 0.0000 Cl 0 0 0 0 0 0 + 0.6300 -0.4400 0.0000 N 0 0 0 0 0 0 + 1.4900 0.0600 0.0000 C 0 0 0 0 0 0 + 1.5000 1.0600 0.0000 C 0 0 0 0 0 0 + 2.3600 1.5600 0.0000 C 0 0 0 0 0 0 + 2.3700 2.5600 0.0000 O 0 0 0 0 0 0 + 3.2300 3.0600 0.0000 C 0 0 0 0 0 0 + 3.2300 4.0600 0.0000 C 0 0 0 0 0 0 + 2.3600 -0.4400 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_PRESSURE> (92) +0 + +> <BRAND> (92) +ALDRICH + +> <CAT_NO> (92) +PH016244 + +> <DENSITY> (92) +0 + +> <FP> (92) +0 + +> <LONGNAME> (92) +3-ethoxypropanimidamide hydrochloride + +> <MAX_BP> (92) +0 + +> <MDL_NO> (92) +MFCD09260544 + +> <MF> (92) +C5H13ClN2O + +> <MIN_BP> (92) +0 + +> <MW> (92) +152.624 + +> <NAME> (92) +3-Ethoxypropanimidamide hydrochloride + +$$$$ +735647 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -2.0900 -3.6000 0.0000 Cl 0 0 0 0 0 0 + -1.4300 -2.1700 0.0000 N 0 0 0 0 0 0 + -0.5600 -1.6800 0.0000 C 0 0 0 0 0 0 + -0.5600 -0.6800 0.0000 C 0 0 0 0 0 0 + -1.4300 -0.1700 0.0000 C 0 0 0 0 0 0 + 0.3100 -0.1800 0.0000 C 0 0 0 0 0 0 + 0.3000 -2.1800 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 7 1 0 + 4 5 1 0 + 4 6 1 0 + 5 6 1 0 +M END +> <BRAND> (93) +ALDRICH + +> <CAS_RN> (93) +57297-29-7 + +> <CAT_NO> (93) +735647 + +> <LONGNAME> (93) +cyclopropanecarboximidamide hydrochloride + +> <MDL_NO> (93) +MFCD00053010 + +> <MF> (93) +C4H8N2 · HCl + +> <MW> (93) +120.582 + +> <NAME> (93) +Cyclopropaneamidine hydrochloride + +> <PURITY> (93) +97 + +$$$$ +63226 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -1.6300 -3.0600 0.0000 N 0 0 0 0 0 0 + -0.7600 -2.5600 0.0000 C 0 0 0 0 0 0 + 0.1000 -3.0600 0.0000 N 0 0 0 0 0 0 + -0.7600 -1.5600 0.0000 C 0 0 0 0 0 0 + 0.1100 -1.0600 0.0000 C 0 0 0 0 0 0 + 0.1100 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.7600 0.4400 0.0000 C 0 0 0 0 0 0 + -1.6200 -0.0600 0.0000 C 0 0 0 0 0 0 + -1.6300 -1.0600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (94) +SIGMA + +> <CAS_RN> (94) +1670-14-0 + +> <CAT_NO> (94) +63226 + +> <LONGNAME> (94) +benzenecarboximidamide hydrochloride + +> <MDL_NO> (94) +MFCD00013025 + +> <MW> (94) +156.615 + +> <NAME> (94) +Benzamidine hydrochloride 1 M solution + +$$$$ +06837 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -1.6300 -3.0600 0.0000 N 0 0 0 0 0 0 + -0.7600 -2.5600 0.0000 C 0 0 0 0 0 0 + 0.1000 -3.0600 0.0000 N 0 0 0 0 0 0 + -0.7600 -1.5600 0.0000 C 0 0 0 0 0 0 + 0.1100 -1.0600 0.0000 C 0 0 0 0 0 0 + 0.1100 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.7600 0.4400 0.0000 C 0 0 0 0 0 0 + -1.6200 -0.0600 0.0000 C 0 0 0 0 0 0 + -1.6300 -1.0600 0.0000 C 0 0 0 0 0 0 + -3.0100 -5.2200 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (95) +SIAL + +> <CAS_RN> (95) +206752-36-5 + +> <CAT_NO> (95) +06837 + +> <LONGNAME> (95) +benzenecarboximidamide hydrochloride hydrate + +> <MDL_NO> (95) +MFCD00066285 + +> <MF> (95) +C7H8N2 · ClH + +> <MW> (95) +174.63 + +> <NAME> (95) +Benzamidine hydrochloride hydrate + +> <PURITY> (95) +98 + +$$$$ +434760 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -1.6300 -3.0600 0.0000 N 0 0 0 0 0 0 + -0.7600 -2.5600 0.0000 C 0 0 0 0 0 0 + 0.1000 -3.0600 0.0000 N 0 0 0 0 0 0 + -0.7600 -1.5600 0.0000 C 0 0 0 0 0 0 + 0.1100 -1.0600 0.0000 C 0 0 0 0 0 0 + 0.1100 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.7600 0.4400 0.0000 C 0 0 0 0 0 0 + -1.6200 -0.0600 0.0000 C 0 0 0 0 0 0 + -1.6300 -1.0600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (96) +SIAL + +> <CAS_RN> (96) +1670-14-0 + +> <CAT_NO> (96) +434760 + +> <LONGNAME> (96) +benzenecarboximidamide hydrochloride + +> <MDL_NO> (96) +MFCD00013025 + +> <MF> (96) +C7H8N2 · HCl + +> <MW> (96) +156.615 + +> <NAME> (96) +Benzamidine hydrochloride + +> <PURITY> (96) +99 + +$$$$ +177253 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 2.4500 1.4100 0.0000 Cl 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 N 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (97) +ALDRICH + +> <CAS_RN> (97) +50-01-1 + +> <CAT_NO> (97) +177253 + +> <LONGNAME> (97) +guanidine hydrochloride + +> <MDL_NO> (97) +MFCD00013026 + +> <MF> (97) +CH5N3 · HCl + +> <MW> (97) +95.5314 + +> <NAME> (97) +Guanidine hydrochloride + +> <PURITY> (97) +99 + +$$$$ +176516 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 2.4500 1.4100 0.0000 Cl 0 0 0 0 0 0 + -0.0500 0.7500 0.0000 N 0 0 0 0 0 0 + 0.8100 1.2400 0.0000 C 0 0 0 0 0 0 + 0.8200 2.2400 0.0000 O 0 0 0 0 0 0 + 1.6800 0.7400 0.0000 C 0 0 0 0 0 0 + 1.6800 -0.2500 0.0000 C 0 0 0 0 0 0 + 2.5400 -0.7600 0.0000 N 0 0 0 0 0 0 + 0.8100 -0.7600 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BRAND> (98) +ALDRICH + +> <CAS_RN> (98) +34570-17-7 + +> <CAT_NO> (98) +176516 + +> <LONGNAME> (98) +3-amino-3-iminopropanamide hydrochloride + +> <MDL_NO> (98) +MFCD00013007 + +> <MF> (98) +C3H7N3O · HCl + +> <MW> (98) +137.569 + +> <NAME> (98) +Malonamamidine hydrochloride + +> <PURITY> (98) +98 + +$$$$ +756830 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 4.6200 2.6500 0.0000 Cl 0 0 0 0 0 0 + 0.3600 0.0300 0.0000 N 0 0 0 0 0 0 + 1.2200 0.5300 0.0000 C 0 0 0 0 0 0 + 0.7300 1.4000 0.0000 C 0 0 0 0 0 0 + -0.2700 1.4000 0.0000 C 0 0 0 0 0 0 + 1.7200 -0.3400 0.0000 C 0 0 0 0 0 0 + 2.0900 1.0300 0.0000 C 0 0 0 0 0 0 + 2.9600 1.5300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 7 1 0 + 4 5 1 0 + 7 8 3 0 +M END +> <BRAND> (99) +ALDRICH + +> <CAS_RN> (99) +108575-32-2 + +> <CAT_NO> (99) +756830 + +> <LONGNAME> (99) +1-ethyl-1-methyl-2-propynylamine hydrochloride + +> <MDL_NO> (99) +MFCD09749829 + +> <MF> (99) +C6H11N · HCl + +> <MW> (99) +133.621 + +> <NAME> (99) +3-Methyl-1-pentyn-3-amine hydrochloride + +> <PURITY> (99) +97 + +$$$$ +857645 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 1.9900 -3.4700 0.0000 Cl 0 0 0 0 0 0 + -0.0200 -1.7400 0.0000 N 0 0 0 0 0 0 + 0.8500 -1.2400 0.0000 C 0 0 0 0 0 0 + 0.3500 -0.3800 0.0000 C 0 0 0 0 0 0 + 0.8500 0.4900 0.0000 O 0 0 0 0 0 0 + 1.3500 -2.1100 0.0000 C 0 0 0 0 0 0 + 0.8500 -2.9700 0.0000 O 0 0 0 0 0 0 + 1.7100 -0.7400 0.0000 C 0 0 0 0 0 0 + 2.5800 -1.2400 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 8 1 0 + 4 5 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (100) +ALDRICH + +> <CAS_RN> (100) +1185-53-1 + +> <CAT_NO> (100) +857645 + +> <LONGNAME> (100) +2-amino-2-(hydroxymethyl)-1,3-propanediol hydrochloride + +> <MDL_NO> (100) +MFCD00012590 + +> <MF> (100) +C4H11NO3 · HCl + +> <MW> (100) +157.597 + +> <NAME> (100) +Trizma(R) hydrochloride + +> <PURITY> (100) +99 + +$$$$ +08585 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 1.7400 -3.0300 0.0000 Cl 0 0 0 0 0 0 + 0.0700 -1.6900 0.0000 N 0 0 0 0 0 0 + 0.9400 -1.1900 0.0000 C 0 0 0 0 0 0 + 0.4400 -0.3200 0.0000 C 0 0 0 0 0 0 + 0.9400 0.5400 0.0000 O 0 0 0 0 0 0 + 1.4400 -2.0600 0.0000 C 0 0 0 0 0 0 + 1.8100 -0.6900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 7 1 0 + 4 5 1 0 +M END +> <BRAND> (101) +SIAL + +> <CAS_RN> (101) +3207-12-3 + +> <CAT_NO> (101) +08585 + +> <LONGNAME> (101) +2-amino-2-methyl-1-propanol hydrochloride + +> <MDL_NO> (101) +MFCD00039086 + +> <MF> (101) +C4H11NO · HCl + +> <MW> (101) +125.598 + +> <NAME> (101) +2-Amino-2-methyl-1-propanol hydrochloride + +> <PURITY> (101) +99 + +$$$$ +A8754 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 1.4900 -2.6000 0.0000 Cl 0 0 0 0 0 0 + -0.6200 -1.5100 0.0000 N 0 0 0 0 0 0 + 0.2500 -1.0100 0.0000 C 0 0 0 0 0 0 + -0.2500 -0.1400 0.0000 C 0 0 0 0 0 0 + 0.7500 -1.8800 0.0000 C 0 0 0 0 0 0 + 1.1200 -0.5100 0.0000 C 0 0 0 0 0 0 + 1.1200 0.4900 0.0000 O 0 0 0 0 0 0 + 1.9800 -1.0100 0.0000 O 0 0 0 0 0 0 + 2.8500 -0.5200 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (102) +SIGMA + +> <CAS_RN> (102) +15028-41-8 + +> <CAT_NO> (102) +A8754 + +> <LONGNAME> (102) +methyl 2-amino-2-methylpropanoate hydrochloride + +> <MDL_NO> (102) +MFCD00214247 + +> <MF> (102) +C5H11NO2 · HCl + +> <MW> (102) +153.608 + +> <NAME> (102) +Methyl alpha-aminoisobutyrate hydrochloride + +$$$$ +96328 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 1.4900 -2.6000 0.0000 Cl 0 0 0 0 0 0 + -0.0400 -1.1800 0.0000 N 0 0 0 0 0 0 + 0.8300 -0.6800 0.0000 C 0 0 0 0 0 0 + 0.3300 0.1900 0.0000 C 0 0 0 0 0 0 + 1.3200 -1.5500 0.0000 C 0 0 0 0 0 0 + 1.6900 -0.1800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 +M END +> <BRAND> (103) +SIAL + +> <CAS_RN> (103) +10017-37-5 + +> <CAT_NO> (103) +96328 + +> <LONGNAME> (103) +2-methylpropan-2-amine hydrochloride + +> <MDL_NO> (103) +MFCD00042027 + +> <MF> (103) +C4H11N · HCl + +> <MW> (103) +109.599 + +> <NAME> (103) +tert-Butylamine hydrochloride + +> <PURITY> (103) +98 + +$$$$ +V0875 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 0.0100 4.5000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.5000 0.0000 N 0 0 0 0 0 0 + -0.0700 2.0000 0.0000 C 0 0 0 0 0 0 + -0.0700 3.0000 0.0000 C 0 0 0 0 0 0 + -0.9300 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 + 1.6600 2.0000 0.0000 O 0 0 0 0 0 0 + 0.7900 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0700 0.0000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (104) +SIGMA + +> <CAS_RN> (104) +5619-05-6 + +> <CAT_NO> (104) +V0875 + +> <LONGNAME> (104) +methyl 2-amino-3-methylbutanoate hydrochloride + +> <MDL_NO> (104) +MFCD00066118 + +> <MF> (104) +C6H13NO2 · HCl + +> <MW> (104) +167.635 + +> <NAME> (104) +DL-Valine methyl ester hydrochloride + +$$$$ +T8750 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 0.0100 4.5000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.5000 0.0000 N 0 0 0 0 0 0 + -0.0700 2.0000 0.0000 C 0 0 0 0 0 0 + -0.0700 3.0000 0.0000 C 0 0 0 0 0 0 + -0.9300 3.5000 0.0000 O 0 0 0 0 0 0 + 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 + 1.6600 2.0000 0.0000 O 0 0 0 0 0 0 + 0.7900 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0700 0.0000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (105) +SIGMA + +> <CAS_RN> (105) +62076-66-8 + +> <CAT_NO> (105) +T8750 + +> <LONGNAME> (105) +methyl 2-amino-3-hydroxybutanoate hydrochloride + +> <MDL_NO> (105) +MFCD00070400 + +> <MF> (105) +C5H11NO3 · HCl + +> <MW> (105) +169.608 + +> <NAME> (105) +DL-Threonine methyl ester hydrochloride + +$$$$ +L8250 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 C 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (106) +SIGMA + +> <CAS_RN> (106) +10466-60-1 + +> <CAT_NO> (106) +L8250 + +> <LONGNAME> (106) +2-amino-4-methylpentanamide hydrochloride + +> <MDL_NO> (106) +MFCD00070244 + +> <MF> (106) +C6H14N2O · HCl + +> <MW> (106) +166.651 + +> <NAME> (106) +DL-Leucinamide hydrochloride + +$$$$ +75490 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 4.7600 -2.7600 0.0000 Cl 0 0 0 0 0 0 + 1.6200 -2.1900 0.0000 N 0 0 0 0 0 0 + 2.4900 -1.6900 0.0000 C 0 0 0 0 0 0 + 2.4900 -0.6900 0.0000 C 0 0 0 0 0 0 + 1.6200 -0.1900 0.0000 C 0 0 0 0 0 0 + 1.6300 0.8100 0.0000 C 0 0 0 0 0 0 + 0.7600 1.3100 0.0000 N 0 0 0 0 0 0 + 3.3500 -2.1900 0.0000 C 0 0 0 0 0 0 + 4.2200 -1.7000 0.0000 O 0 0 0 0 0 0 + 3.3500 -3.1900 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (107) +ALDRICH + +> <CAS_RN> (107) +1069-31-4 + +> <CAT_NO> (107) +75490 + +> <LONGNAME> (107) +ornithine hydrochloride + +> <MDL_NO> (107) +MFCD00065398 + +> <MF> (107) +C5H12N2O2 · HCl + +> <MW> (107) +168.623 + +> <NAME> (107) +DL-Ornithine monohydrochloride + +> <PURITY> (107) +99 + +$$$$ +94777 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -5.0300 0.0100 0.0000 Cl 0 0 0 0 0 0 + -3.4700 -1.3400 0.0000 N 0 0 0 0 0 0 + -2.6000 -0.8400 0.0000 C 0 0 0 0 0 0 + -2.6000 0.1600 0.0000 C 0 0 0 0 0 0 + -1.7300 0.6600 0.0000 C 0 0 0 0 0 0 + -0.8600 0.1600 0.0000 C 0 0 0 0 0 0 + 0.0000 0.6500 0.0000 C 0 0 0 0 0 0 + 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 + -0.8600 2.1600 0.0000 C 0 0 0 0 0 0 + -1.7300 1.6600 0.0000 C 0 0 0 0 0 0 + -1.7300 -1.3500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (108) +SIAL + +> <CAS_RN> (108) +2706-50-5 + +> <CAT_NO> (108) +94777 + +> <LONGNAME> (108) +1-methyl-2-phenylethylamine hydrochloride + +> <MDL_NO> (108) +MFCD01708024 + +> <MF> (108) +C9H13N · HCl + +> <MW> (108) +171.67 + +> <NAME> (108) +DL-Amphetamine hydrochloride + +> <PURITY> (108) +98.5 + +$$$$ +219630 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 N 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (109) +ALDRICH + +> <CAS_RN> (109) +54897-59-5 + +> <CAT_NO> (109) +219630 + +> <LONGNAME> (109) +2,3-diaminopropanoic acid hydrochloride + +> <MDL_NO> (109) +MFCD00012884 + +> <MF> (109) +C3H8N2O2 · HCl + +> <MW> (109) +140.569 + +> <NAME> (109) +DL-2,3-Diaminopropionic acid monohydrochloride + +> <PURITY> (109) +98 + +$$$$ +223131 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.5500 -1.0500 0.0000 N 0 0 0 0 0 0 + 1.4100 -0.5500 0.0000 C 0 0 0 0 0 0 + 1.4100 0.4500 0.0000 C 0 0 0 0 0 0 + 0.5500 0.9500 0.0000 O 0 0 0 0 0 0 + 2.2800 -1.0500 0.0000 C 0 0 0 0 0 0 + 3.1400 -0.5500 0.0000 O 0 0 0 0 0 0 + 2.2800 -2.0500 0.0000 O 0 0 0 0 0 0 + 1.4100 -2.5500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (110) +ALDRICH + +> <CAS_RN> (110) +5619-04-5 + +> <CAT_NO> (110) +223131 + +> <LONGNAME> (110) +methyl 2-amino-3-hydroxypropanoate hydrochloride + +> <MDL_NO> (110) +MFCD00012593 + +> <MF> (110) +C4H9NO3 · HCl + +> <MW> (110) +155.581 + +> <NAME> (110) +DL-Serine methyl ester hydrochloride + +> <PURITY> (110) +98 + +$$$$ +287156 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 2.0800 3.6000 0.0000 Cl 0 0 0 0 0 0 + -0.2000 0.7600 0.0000 N 0 0 0 0 0 0 + 0.6700 1.2600 0.0000 C 0 0 0 0 0 0 + 0.6700 2.2700 0.0000 C 0 0 0 0 0 0 + 1.5300 2.7600 0.0000 O 0 0 0 0 0 0 + 1.5300 0.7600 0.0000 C 0 0 0 0 0 0 + 1.5300 -0.2400 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 1 0 +M END +> <BRAND> (111) +ALDRICH + +> <CAS_RN> (111) +73708-65-3 + +> <CAT_NO> (111) +287156 + +> <LONGNAME> (111) +2-amino-1,3-propanediol hydrochloride + +> <MDL_NO> (111) +MFCD00012592 + +> <MF> (111) +C3H9NO2 · HCl + +> <MW> (111) +127.571 + +> <NAME> (111) +Serinol hydrochloride + +> <PURITY> (111) +98 + +$$$$ +A2005 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 2.0800 3.6000 0.0000 Cl 0 0 0 0 0 0 + -0.0400 0.6700 0.0000 N 0 0 0 0 0 0 + 0.8200 1.1700 0.0000 C 0 0 0 0 0 0 + 0.8200 2.1800 0.0000 C 0 0 0 0 0 0 + 1.6900 2.6700 0.0000 O 0 0 0 0 0 0 + 1.6900 0.6700 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 +M END +> <BRAND> (112) +SIGMA + +> <CAS_RN> (112) +17016-92-1 + +> <CAT_NO> (112) +A2005 + +> <LONGNAME> (112) +2-amino-1-propanol hydrochloride + +> <MDL_NO> (112) +MFCD00039087 + +> <MF> (112) +C3H9NO · HCl + +> <MW> (112) +111.571 + +> <NAME> (112) +DL-Alaninol hydrochloride + +> <PURITY> (112) +98 + +$$$$ +05180 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.4000 -0.6000 0.0000 N 0 0 0 0 0 0 + 1.2700 -0.1000 0.0000 C 0 0 0 0 0 0 + 1.2700 0.9000 0.0000 C 0 0 0 0 0 0 + 2.1300 -0.6000 0.0000 C 0 0 0 0 0 0 + 3.0000 -0.1000 0.0000 O 0 0 0 0 0 0 + 2.1300 -1.6000 0.0000 O 0 0 0 0 0 0 + 1.2600 -2.1000 0.0000 C 0 0 0 0 0 0 + 1.2600 -3.1000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (113) +ALDRICH + +> <CAS_RN> (113) +617-27-6 + +> <CAT_NO> (113) +05180 + +> <LONGNAME> (113) +ethyl 2-aminopropanoate hydrochloride + +> <MDL_NO> (113) +MFCD00013018 + +> <MF> (113) +C5H11NO2 · HCl + +> <MW> (113) +153.608 + +> <NAME> (113) +DL-Alanine ethyl ester hydrochloride + +> <PURITY> (113) +99 + +$$$$ +P25558 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -1.8700 -2.9200 0.0000 N 0 0 0 0 0 0 + -1.0000 -2.4200 0.0000 C 0 0 0 0 0 0 + -1.0000 -1.4200 0.0000 C 0 0 0 0 0 0 + -0.1300 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.1300 0.0800 0.0000 C 0 0 0 0 0 0 + -1.0000 0.5800 0.0000 C 0 0 0 0 0 0 + -1.8600 0.0800 0.0000 C 0 0 0 0 0 0 + -1.8600 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.1300 -2.9200 0.0000 C 0 0 0 0 0 0 + 0.7300 -3.4300 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 3 0 +M END +> <BRAND> (114) +ALDRICH + +> <CAS_RN> (114) +53641-60-4 + +> <CAT_NO> (114) +P25558 + +> <LONGNAME> (114) +amino(phenyl)acetonitrile hydrochloride + +> <MDL_NO> (114) +MFCD00013022 + +> <MF> (114) +C8H8N2 · HCl + +> <MW> (114) +168.626 + +> <NAME> (114) +2-Phenylglycinonitrile hydrochloride + +$$$$ +720356 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -3.3800 -5.8500 0.0000 Cl 0 0 0 0 0 0 + -2.0600 -4.8100 0.0000 N 0 0 0 0 0 0 + -1.1900 -4.3100 0.0000 C 0 0 0 0 0 0 + -1.1900 -3.3100 0.0000 C 0 0 0 0 0 0 + -1.1900 -2.3100 0.0000 C 0 0 0 0 0 0 + -1.1800 -1.3100 0.0000 C 0 0 0 0 0 0 + -0.3200 -0.8100 0.0000 C 0 0 0 0 0 0 + -0.3200 0.1800 0.0000 C 0 0 0 0 0 0 + -1.1800 0.6800 0.0000 C 0 0 0 0 0 0 + -2.0500 0.1900 0.0000 C 0 0 0 0 0 0 + -2.0500 -0.8100 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 3 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (115) +ALDRICH + +> <CAS_RN> (115) +30011-36-0 + +> <CAT_NO> (115) +720356 + +> <LONGNAME> (115) +3-phenyl-2-propyn-1-amine hydrochloride + +> <MDL_NO> (115) +MFCD00055198 + +> <MF> (115) +C9H10ClN + +> <MW> (115) +167.638 + +> <NAME> (115) +3-Phenyl-2-propyn-1-amine hydrochloride + +> <PURITY> (115) +97 + +$$$$ +P50919 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 0.0100 5.1500 0.0000 Cl 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 C 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + 0.3300 3.1500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 3 0 +M END +> <BRAND> (116) +ALDRICH + +> <CAS_RN> (116) +15430-52-1 + +> <CAT_NO> (116) +P50919 + +> <LONGNAME> (116) +2-propyn-1-amine hydrochloride + +> <MDL_NO> (116) +MFCD00012907 + +> <MF> (116) +C3H5N · HCl + +> <MW> (116) +91.54 + +> <NAME> (116) +Propargylamine hydrochloride + +> <PURITY> (116) +95 + +$$$$ +639087 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 C 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 C 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (117) +ALDRICH + +> <CAS_RN> (117) +28148-54-1 + +> <CAT_NO> (117) +639087 + +> <LONGNAME> (117) +2-methyl-2-propen-1-amine hydrochloride + +> <MDL_NO> (117) +MFCD00012876 + +> <MF> (117) +C4H9N · HCl + +> <MW> (117) +107.583 + +> <NAME> (117) +2-Methylallylamine hydrochloride + +$$$$ +08339 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 0.0100 4.6500 0.0000 Cl 0 0 0 0 0 0 + -1.5100 0.6500 0.0000 N 0 0 0 0 0 0 + -0.6500 1.1500 0.0000 C 0 0 0 0 0 0 + -0.6500 2.1500 0.0000 C 0 0 0 0 0 0 + -1.5100 2.6500 0.0000 O 0 0 0 0 0 0 + 0.2200 2.6500 0.0000 C 0 0 0 0 0 0 + 1.0900 2.1400 0.0000 C 0 0 0 0 0 0 + 1.9500 2.6400 0.0000 C 0 0 0 0 0 0 + 2.8200 2.1400 0.0000 O 0 0 0 0 0 0 + 1.9600 3.6400 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (118) +SIAL + +> <CAS_RN> (118) +5451-09-2 + +> <CAT_NO> (118) +08339 + +> <LONGNAME> (118) +5-amino-4-oxopentanoic acid hydrochloride + +> <MDL_NO> (118) +MFCD00012869 + +> <MF> (118) +C5H9NO3 · HCl + +> <MW> (118) +167.592 + +> <NAME> (118) +5-Aminolevulinic acid hydrochloride + +> <PURITY> (118) +97 + +$$$$ +A38207 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + 1.1500 -3.3300 0.0000 N 0 0 0 0 0 0 + 2.0200 -2.8300 0.0000 C 0 0 0 0 0 0 + 2.0200 -1.8300 0.0000 C 0 0 0 0 0 0 + 2.8900 -1.3300 0.0000 O 0 0 0 0 0 0 + 1.1500 -1.3300 0.0000 C 0 0 0 0 0 0 + 1.1500 -0.3300 0.0000 C 0 0 0 0 0 0 + 0.2900 0.1700 0.0000 C 0 0 0 0 0 0 + -0.5800 -0.3300 0.0000 C 0 0 0 0 0 0 + -0.5800 -1.3300 0.0000 C 0 0 0 0 0 0 + 0.2900 -1.8300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (119) +ALDRICH + +> <CAS_RN> (119) +5468-37-1 + +> <CAT_NO> (119) +A38207 + +> <LONGNAME> (119) +2-amino-1-phenylethanone hydrochloride + +> <MDL_NO> (119) +MFCD00012873 + +> <MF> (119) +C8H9NO · HCl + +> <MW> (119) +171.626 + +> <NAME> (119) +2-Aminoacetophenone hydrochloride + +> <PURITY> (119) +99 + +$$$$ +G6104 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 C 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 O 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (120) +ALDRICH + +> <CAS_RN> (120) +1668-10-6 + +> <CAT_NO> (120) +G6104 + +> <LONGNAME> (120) +2-aminoacetamide hydrochloride + +> <MDL_NO> (120) +MFCD00013008 + +> <MF> (120) +C2H6N2O · HCl + +> <MW> (120) +110.543 + +> <NAME> (120) +Glycinamide hydrochloride + +> <PURITY> (120) +98 + +$$$$ +347957 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + -2.5900 -4.4600 0.0000 Cl 0 0 0 0 0 0 + -2.3700 -2.7900 0.0000 N 0 0 0 0 0 0 + -1.5100 -2.2900 0.0000 C 0 0 0 0 0 0 + -1.5000 -1.2900 0.0000 C 0 0 0 0 0 0 + -2.3700 -0.7900 0.0000 O 0 0 0 0 0 0 + -0.6300 -0.7900 0.0000 O 0 0 0 0 0 0 + 0.2300 -1.2900 0.0000 C 0 0 0 0 0 0 + 0.7300 -0.4300 0.0000 C 0 0 0 0 0 0 + -0.2700 -2.1600 0.0000 C 0 0 0 0 0 0 + 1.1000 -1.7900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 +M END +> <BRAND> (121) +ALDRICH + +> <CAS_RN> (121) +27532-96-3 + +> <CAT_NO> (121) +347957 + +> <LONGNAME> (121) +tert-butyl aminoacetate hydrochloride + +> <MDL_NO> (121) +MFCD00058255 + +> <MF> (121) +C6H13NO2 · HCl + +> <MW> (121) +167.635 + +> <NAME> (121) +Glycine tert-butyl ester hydrochloride + +> <PURITY> (121) +97 + +$$$$ +G6503 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + -1.0400 0.6500 0.0000 N 0 0 0 0 0 0 + -0.1700 1.1500 0.0000 C 0 0 0 0 0 0 + -0.1700 2.1500 0.0000 C 0 0 0 0 0 0 + -1.0300 2.6500 0.0000 O 0 0 0 0 0 0 + 0.7000 2.6500 0.0000 O 0 0 0 0 0 0 + 1.5600 2.1400 0.0000 C 0 0 0 0 0 0 + 2.4300 2.6400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (122) +ALDRICH + +> <CAS_RN> (122) +623-33-6 + +> <CAT_NO> (122) +G6503 + +> <LONGNAME> (122) +ethyl aminoacetate hydrochloride + +> <MDL_NO> (122) +MFCD00012871 + +> <MF> (122) +C4H9NO2 · HCl + +> <MW> (122) +139.582 + +> <NAME> (122) +Glycine ethyl ester hydrochloride + +> <PURITY> (122) +99 + +$$$$ +G6600 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + -0.7700 0.6500 0.0000 N 0 0 0 0 0 0 + 0.1000 1.1500 0.0000 C 0 0 0 0 0 0 + 0.1000 2.1500 0.0000 C 0 0 0 0 0 0 + -0.7600 2.6500 0.0000 O 0 0 0 0 0 0 + 0.9700 2.6400 0.0000 O 0 0 0 0 0 0 + 1.8300 2.1500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 +M END +> <BRAND> (123) +ALDRICH + +> <CAS_RN> (123) +5680-79-5 + +> <CAT_NO> (123) +G6600 + +> <LONGNAME> (123) +methyl aminoacetate hydrochloride + +> <MDL_NO> (123) +MFCD00012870 + +> <MF> (123) +C3H7NO2 · HCl + +> <MW> (123) +125.555 + +> <NAME> (123) +Glycine methyl ester hydrochloride + +> <PURITY> (123) +99 + +$$$$ +55097 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Cl 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 C 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 O 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (124) +SIAL + +> <CAS_RN> (124) +6000-43-7 + +> <CAT_NO> (124) +55097 + +> <LONGNAME> (124) +aminoacetic acid hydrochloride + +> <MDL_NO> (124) +MFCD00012872 + +> <MF> (124) +C2H5NO2 · HCl + +> <MW> (124) +111.528 + +> <NAME> (124) +Glycine hydrochloride solution + +$$$$ +306142 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 5.3200 -3.0800 0.0000 Cl 0 0 0 0 0 0 + -0.0700 -1.4100 0.0000 N 0 0 0 0 0 0 + 0.7900 -0.9200 0.0000 C 0 0 0 0 0 0 + 1.6600 -1.4200 0.0000 C 0 0 0 0 0 0 + 2.5300 -0.9200 0.0000 C 0 0 0 0 0 0 + 2.5300 0.0800 0.0000 O 0 0 0 0 0 0 + 3.3900 -1.4200 0.0000 O 0 0 0 0 0 0 + 4.2600 -0.9200 0.0000 C 0 0 0 0 0 0 + 5.1200 -1.4200 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (125) +ALDRICH + +> <CAS_RN> (125) +4244-84-2 + +> <CAT_NO> (125) +306142 + +> <LONGNAME> (125) +ethyl 3-aminopropanoate hydrochloride + +> <MDL_NO> (125) +MFCD00012909 + +> <MF> (125) +C5H11NO2 · HCl + +> <MW> (125) +153.608 + +> <NAME> (125) +beta-Alanine ethyl ester hydrochloride + +> <PURITY> (125) +98 + +$$$$ +05210 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 4.4500 -2.5800 0.0000 Cl 0 0 0 0 0 0 + -0.0100 -1.3000 0.0000 N 0 0 0 0 0 0 + 0.8600 -0.8000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.3000 0.0000 C 0 0 0 0 0 0 + 2.5900 -0.8000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.2000 0.0000 O 0 0 0 0 0 0 + 3.4600 -1.3000 0.0000 O 0 0 0 0 0 0 + 4.3200 -0.8100 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 +M END +> <BRAND> (126) +SIAL + +> <CAS_RN> (126) +3196-73-4 + +> <CAT_NO> (126) +05210 + +> <LONGNAME> (126) +methyl 3-aminopropanoate hydrochloride + +> <MDL_NO> (126) +MFCD00039060 + +> <MF> (126) +C4H9NO2 · HCl + +> <MW> (126) +139.582 + +> <NAME> (126) +beta-Alanine methyl ester hydrochloride + +> <PURITY> (126) +98 + +$$$$ +17773 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 4.0200 -2.3300 0.0000 Cl 0 0 0 0 0 0 + 0.0800 -1.1600 0.0000 N 0 0 0 0 0 0 + 0.9400 -0.6600 0.0000 C 0 0 0 0 0 0 + 1.8100 -1.1600 0.0000 C 0 0 0 0 0 0 + 2.6800 -0.6600 0.0000 C 0 0 0 0 0 0 + 2.6800 0.3400 0.0000 C 0 0 0 0 0 0 + 3.5400 -1.1600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 +M END +> <BRAND> (127) +SIAL + +> <CAS_RN> (127) +541-23-1 + +> <CAT_NO> (127) +17773 + +> <LONGNAME> (127) +3-methylbutan-1-amine hydrochloride + +> <MDL_NO> (127) +MFCD00050684 + +> <MF> (127) +C5H13N · HCl + +> <MW> (127) +123.626 + +> <NAME> (127) +1-Amino-3-methylbutane hydrochloride + +> <PURITY> (127) +98 + +$$$$ +768944 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 5.7500 -3.3300 0.0000 Cl 0 0 0 0 0 0 + 0.0800 -1.1500 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.6500 0.0000 C 0 0 0 0 0 0 + 1.8100 -1.1500 0.0000 C 0 0 0 0 0 0 + 2.6800 -0.6500 0.0000 C 0 0 0 0 0 0 + 3.5500 -1.1600 0.0000 C 0 0 0 0 0 0 + 4.4100 -1.6600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 3 0 +M END +> <BRAND> (128) +ALDRICH + +> <CAS_RN> (128) +173987-24-1 + +> <CAT_NO> (128) +768944 + +> <LONGNAME> (128) +pent-4-yn-1-amine hydrochloride + +> <MDL_NO> (128) +MFCD22836507 + +> <MF> (128) +C5H9N· HCl + +> <MW> (128) +119.594 + +> <NAME> (128) +4-Pentyn-1-amine hydrochloride + +> <PURITY> (128) +97 + +$$$$ +390666 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 5.7500 -3.3300 0.0000 Cl 0 0 0 0 0 0 + 0.1200 -1.0700 0.0000 N 0 0 0 0 0 0 + 0.9900 -0.5800 0.0000 C 0 0 0 0 0 0 + 1.8600 -1.0800 0.0000 C 0 0 0 0 0 0 + 2.7200 -0.5800 0.0000 C 0 0 0 0 0 0 + 3.5900 -1.0800 0.0000 C 0 0 0 0 0 0 + 4.4600 -0.5800 0.0000 O 0 0 0 0 0 0 + 3.5900 -2.0800 0.0000 O 0 0 0 0 0 0 + 4.4500 -2.5800 0.0000 C 0 0 0 0 0 0 + 4.4500 -3.5800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (129) +ALDRICH + +> <CAS_RN> (129) +6937-16-2 + +> <CAT_NO> (129) +390666 + +> <LONGNAME> (129) +ethyl 4-aminobutanoate hydrochloride + +> <MDL_NO> (129) +MFCD00012915 + +> <MF> (129) +C6H13NO2 · HCl + +> <MW> (129) +167.635 + +> <NAME> (129) +Ethyl 4-aminobutyrate hydrochloride + +> <PURITY> (129) +98 + +$$$$ +07245 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 5.3100 -3.0800 0.0000 Cl 0 0 0 0 0 0 + 0.0900 -1.1400 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.6400 0.0000 C 0 0 0 0 0 0 + 1.8200 -1.1400 0.0000 C 0 0 0 0 0 0 + 2.6800 -0.6500 0.0000 C 0 0 0 0 0 0 + 3.5500 -1.1500 0.0000 C 0 0 0 0 0 0 + 4.4200 -0.6500 0.0000 O 0 0 0 0 0 0 + 3.5500 -2.1500 0.0000 O 0 0 0 0 0 0 + 4.4100 -2.6500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (130) +SIAL + +> <CAS_RN> (130) +13031-60-2 + +> <CAT_NO> (130) +07245 + +> <LONGNAME> (130) +methyl 4-aminobutanoate hydrochloride + +> <MDL_NO> (130) +MFCD00043270 + +> <MF> (130) +C5H11NO2 · HCl + +> <MW> (130) +153.608 + +> <NAME> (130) +Methyl 4-aminobutyrate hydrochloride + +> <PURITY> (130) +99 + +$$$$ +194336 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 5.3200 -3.0800 0.0000 Cl 0 0 0 0 0 0 + -0.1100 -1.4800 0.0000 N 0 0 0 0 0 0 + 0.7500 -0.9800 0.0000 C 0 0 0 0 0 0 + 1.6200 -1.4900 0.0000 C 0 0 0 0 0 0 + 2.4900 -0.9900 0.0000 C 0 0 0 0 0 0 + 3.3500 -1.4900 0.0000 C 0 0 0 0 0 0 + 4.2200 -0.9900 0.0000 C 0 0 0 0 0 0 + 4.2200 0.0100 0.0000 O 0 0 0 0 0 0 + 5.0800 -1.4900 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (131) +ALDRICH + +> <CAS_RN> (131) +627-95-2 + +> <CAT_NO> (131) +194336 + +> <LONGNAME> (131) +5-aminopentanoic acid hydrochloride + +> <MDL_NO> (131) +MFCD00012919 + +> <MF> (131) +C5H11NO2 · HCl + +> <MW> (131) +153.608 + +> <NAME> (131) +5-Aminovaleric acid hydrochloride + +> <PURITY> (131) +99 + +$$$$ +691216 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 5.2000 -3.0200 0.0000 Cl 0 0 0 0 0 0 + -0.1600 -1.5700 0.0000 N 0 0 0 0 0 0 + 0.7000 -1.0700 0.0000 C 0 0 0 0 0 0 + 1.5700 -1.5800 0.0000 C 0 0 0 0 0 0 + 2.4300 -1.0800 0.0000 C 0 0 0 0 0 0 + 3.3000 -1.5800 0.0000 O 0 0 0 0 0 0 + 4.1700 -1.0800 0.0000 C 0 0 0 0 0 0 + 3.6700 -0.2100 0.0000 C 0 0 0 0 0 0 + 4.6600 -1.9500 0.0000 C 0 0 0 0 0 0 + 5.0300 -0.5800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 +M END +> <BRAND> (132) +ALDRICH + +> <CAS_RN> (132) +864658-14-0 + +> <CAT_NO> (132) +691216 + +> <LONGNAME> (132) +3-tert-butoxy-1-propanamine hydrochloride + +> <MDL_NO> (132) +MFCD04973192 + +> <MF> (132) +C7H17NO · HCl + +> <MW> (132) +167.679 + +> <NAME> (132) +3-(tert-Butoxy)propylamine hydrochloride + +> <PURITY> (132) +97 + +$$$$ +242543 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (133) +ALDRICH + +> <CAS_RN> (133) +556-53-6 + +> <CAT_NO> (133) +242543 + +> <LONGNAME> (133) +1-propanamine hydrochloride + +> <MDL_NO> (133) +MFCD00012911 + +> <MF> (133) +C3H9N · HCl + +> <MW> (133) +95.5718 + +> <NAME> (133) +Propylamine hydrochloride + +> <PURITY> (133) +99 + +$$$$ +597678 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 4.0200 -2.3300 0.0000 Cl 0 0 0 0 0 0 + 0.1800 -0.9800 0.0000 N 0 0 0 0 0 0 + 1.0500 -0.4800 0.0000 C 0 0 0 0 0 0 + 1.9100 -0.9800 0.0000 C 0 0 0 0 0 0 + 2.7800 -0.4800 0.0000 C 0 0 0 0 0 0 + 3.6400 -0.9900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 +M END +> <BRAND> (134) +ALDRICH + +> <CAS_RN> (134) +17875-18-2 + +> <CAT_NO> (134) +597678 + +> <LONGNAME> (134) +3-buten-1-amine hydrochloride + +> <MDL_NO> (134) +MFCD05663670 + +> <MF> (134) +C4H9N · HCl + +> <MW> (134) +107.583 + +> <NAME> (134) +3-Butenylamine hydrochloride + +> <PURITY> (134) +97 + +$$$$ +D017 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -6.7500 0.0000 0.0000 Cl 0 0 0 0 0 0 + -5.1900 -0.5600 0.0000 N 0 0 0 0 0 0 + -4.3300 -0.0600 0.0000 C 0 0 0 0 0 0 + -3.4600 -0.5600 0.0000 C 0 0 0 0 0 0 + -2.5900 -0.0600 0.0000 C 0 0 0 0 0 0 + -1.7200 -0.5600 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.8600 0.9400 0.0000 C 0 0 0 0 0 0 + -1.7200 1.4400 0.0000 C 0 0 0 0 0 0 + -2.5900 0.9400 0.0000 C 0 0 0 0 0 0 + 0.0000 -0.5700 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (135) +SIGMA + +> <CAS_RN> (135) +3458-98-8 + +> <CAT_NO> (135) +D017 + +> <LONGNAME> (135) +3-(2-aminoethyl)phenol hydrochloride + +> <MDL_NO> (135) +MFCD00040591 + +> <MF> (135) +C8H11NO · HCl + +> <MW> (135) +173.642 + +> <NAME> (135) +m-Tyramine hydrochloride + +> <PURITY> (135) +98 + +$$$$ +T2879 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -5.8900 0.0000 0.0000 Cl 0 0 0 0 0 0 + -4.3300 -1.5600 0.0000 N 0 0 0 0 0 0 + -3.4600 -1.0700 0.0000 C 0 0 0 0 0 0 + -3.4600 -0.0700 0.0000 C 0 0 0 0 0 0 + -2.5900 0.4300 0.0000 C 0 0 0 0 0 0 + -1.7200 -0.0700 0.0000 C 0 0 0 0 0 0 + -0.8600 0.4300 0.0000 C 0 0 0 0 0 0 + -0.8600 1.4300 0.0000 C 0 0 0 0 0 0 + -1.7200 1.9300 0.0000 C 0 0 0 0 0 0 + -2.5900 1.4300 0.0000 C 0 0 0 0 0 0 + 0.0000 1.9400 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (136) +SIGMA + +> <CAS_RN> (136) +60-19-5 + +> <CAT_NO> (136) +T2879 + +> <LONGNAME> (136) +4-(2-aminoethyl)phenol hydrochloride + +> <MDL_NO> (136) +MFCD00012901 + +> <MF> (136) +C8H11NO · HCl + +> <MW> (136) +173.642 + +> <NAME> (136) +Tyramine hydrochloride + +> <PURITY> (136) +98 + +$$$$ +P6513 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -5.0300 0.0000 0.0000 Cl 0 0 0 0 0 0 + -3.4700 -1.4000 0.0000 N 0 0 0 0 0 0 + -2.6000 -0.9000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.1000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.5900 0.0000 C 0 0 0 0 0 0 + -0.8600 0.0900 0.0000 C 0 0 0 0 0 0 + 0.0000 0.5900 0.0000 C 0 0 0 0 0 0 + 0.0000 1.5900 0.0000 C 0 0 0 0 0 0 + -0.8600 2.0900 0.0000 C 0 0 0 0 0 0 + -1.7300 1.5900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (137) +ALDRICH + +> <CAS_RN> (137) +156-28-5 + +> <CAT_NO> (137) +P6513 + +> <LONGNAME> (137) +2-phenylethanamine hydrochloride + +> <MDL_NO> (137) +MFCD00012893 + +> <MF> (137) +C8H11N · HCl + +> <MW> (137) +157.643 + +> <NAME> (137) +2-Phenylethylamine hydrochloride + +> <PURITY> (137) +98 + +$$$$ +516155 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 5.3200 -3.0800 0.0000 Cl 0 0 0 0 0 0 + 0.1200 -1.0700 0.0000 N 0 0 0 0 0 0 + 0.9900 -0.5800 0.0000 C 0 0 0 0 0 0 + 1.8600 -1.0800 0.0000 C 0 0 0 0 0 0 + 2.7200 -0.5800 0.0000 O 0 0 0 0 0 0 + 3.5900 -1.0800 0.0000 C 0 0 0 0 0 0 + 4.4600 -0.5800 0.0000 O 0 0 0 0 0 0 + 3.5900 -2.0800 0.0000 C 0 0 0 0 0 0 + 2.7200 -2.5800 0.0000 C 0 0 0 0 0 0 + 4.4500 -2.5800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (138) +ALDRICH + +> <CAS_RN> (138) +2420-94-2 + +> <CAT_NO> (138) +516155 + +> <LONGNAME> (138) +2-aminoethyl 2-methylacrylate hydrochloride + +> <MDL_NO> (138) +MFCD00078260 + +> <MF> (138) +C6H11NO2 · HCl + +> <MW> (138) +165.619 + +> <NAME> (138) +2-Aminoethyl methacrylate hydrochloride + +> <PURITY> (138) +90 + +$$$$ +186740 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (139) +ALDRICH + +> <CAS_RN> (139) +2002-24-6 + +> <CAT_NO> (139) +186740 + +> <LONGNAME> (139) +2-aminoethanol hydrochloride + +> <MDL_NO> (139) +MFCD00012892 + +> <MF> (139) +C2H7NO · HCl + +> <MW> (139) +97.5443 + +> <NAME> (139) +Ethanolamine hydrochloride + +> <PURITY> (139) +98 + +$$$$ +232831 + 10061613032D +http://www.chemnavigator.com + 4 2 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (140) +ALDRICH + +> <CAS_RN> (140) +557-66-4 + +> <CAT_NO> (140) +232831 + +> <LONGNAME> (140) +ethanamine hydrochloride + +> <MDL_NO> (140) +MFCD00012885 + +> <MF> (140) +C2H7N · HCl + +> <MW> (140) +81.5449 + +> <NAME> (140) +Ethylamine hydrochloride + +> <PURITY> (140) +98 + +$$$$ +735132 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 +M END +> <BRAND> (141) +ALDRICH + +> <CAS_RN> (141) +10017-11-5 + +> <CAT_NO> (141) +735132 + +> <FP_UOM> (141) +°F + +> <LONGNAME> (141) +2-propen-1-amine hydrochloride + +> <MDL_NO> (141) +MFCD00054329 + +> <MF> (141) +C3H7N · HCl + +> <MW> (141) +93.5559 + +> <NAME> (141) +Allylamine hydrochloride + +> <PURITY> (141) +98 + +$$$$ +688819 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -1.7500 -2.9900 0.0000 N 0 0 0 0 0 0 + -0.8900 -2.4900 0.0000 C 0 0 0 0 0 0 + -0.8800 -1.4900 0.0000 C 0 0 1 0 0 0 + -0.8800 -0.8400 0.0000 H 0 0 0 0 0 0 + -0.0200 -0.9800 0.0000 C 0 0 1 0 0 0 + 0.5400 -0.6500 0.0000 H 0 0 0 0 0 0 + -0.0200 0.0100 0.0000 C 0 0 0 0 0 0 + -0.8800 0.5100 0.0000 C 0 0 0 0 0 0 + -1.7500 0.0200 0.0000 C 0 0 0 0 0 0 + -1.7500 -0.9900 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.4800 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 11 1 0 + 6 7 1 6 + 6 8 1 0 + 6 12 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BRAND> (142) +ALDRICH + +> <CAS_RN> (142) +24948-05-8 + +> <CAT_NO> (142) +688819 + +> <LONGNAME> (142) +(1R,2S)-2-(aminomethyl)cyclohexanol hydrochloride + +> <MDL_NO> (142) +MFCD00145420 + +> <MF> (142) +C7H15NO · HCl + +> <MW> (142) +165.663 + +> <NAME> (142) +trans-2-(Aminomethyl)cyclohexanol hydrochloride + +> <PURITY> (142) +96.5 + +$$$$ +191418 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -4.2000 -1.5500 0.0000 Cl 0 0 0 0 0 0 + -2.5700 -1.8900 0.0000 N 0 0 0 0 0 0 + -1.7000 -1.4000 0.0000 C 0 0 0 0 0 0 + -1.7000 -0.3900 0.0000 C 0 0 0 0 0 0 + -0.7100 -0.5600 0.0000 C 0 0 0 0 0 0 + -0.0800 0.2100 0.0000 C 0 0 0 0 0 0 + -0.4200 1.1400 0.0000 C 0 0 0 0 0 0 + -1.4000 1.3100 0.0000 C 0 0 0 0 0 0 + -2.0500 0.5400 0.0000 C 0 0 0 0 0 0 + -2.6800 -0.5700 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 4 10 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (143) +ALDRICH + +> <CAS_RN> (143) +19968-85-5 + +> <CAT_NO> (143) +191418 + +> <LONGNAME> (143) +1-(aminomethyl)cyclohexanol hydrochloride + +> <MDL_NO> (143) +MFCD00003859 + +> <MF> (143) +C7H15NO · HCl + +> <MW> (143) +165.663 + +> <NAME> (143) +1-Aminomethyl-1-cyclohexanol hydrochloride + +> <PURITY> (143) +98 + +$$$$ +631396 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -3.3800 -5.8500 0.0000 Cl 0 0 0 0 0 0 + -2.2500 -4.6900 0.0000 N 0 0 0 0 0 0 + -1.3900 -4.2000 0.0000 C 0 0 0 0 0 0 + -1.3800 -3.2000 0.0000 C 0 0 0 0 0 0 + -0.5200 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.5200 -1.7000 0.0000 C 0 0 0 0 0 0 + -1.3800 -1.2000 0.0000 C 0 0 0 0 0 0 + -2.2500 -1.6900 0.0000 C 0 0 0 0 0 0 + -2.2500 -2.7000 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.2000 0.0000 C 0 0 0 0 0 0 + -1.3900 0.8000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 3 0 +M END +> <BRAND> (144) +ALDRICH + +> <CAS_RN> (144) +15996-76-6 + +> <CAT_NO> (144) +631396 + +> <LONGNAME> (144) +4-(aminomethyl)benzonitrile hydrochloride + +> <MDL_NO> (144) +MFCD01861472 + +> <MF> (144) +C8H8N2 · HCl + +> <MW> (144) +168.626 + +> <NAME> (144) +4-(Aminomethyl)benzonitrile hydrochloride + +> <PURITY> (144) +97 + +$$$$ +B5136 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.5100 -4.3500 0.0000 Cl 0 0 0 0 0 0 + -1.6000 -3.0700 0.0000 N 0 0 0 0 0 0 + -0.7300 -2.5800 0.0000 C 0 0 0 0 0 0 + -0.7300 -1.5800 0.0000 C 0 0 0 0 0 0 + 0.1400 -1.0700 0.0000 C 0 0 0 0 0 0 + 0.1300 -0.0800 0.0000 C 0 0 0 0 0 0 + -0.7300 0.4200 0.0000 C 0 0 0 0 0 0 + -1.6000 -0.0700 0.0000 C 0 0 0 0 0 0 + -1.6000 -1.0800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (145) +ALDRICH + +> <CAS_RN> (145) +3287-99-8 + +> <CAT_NO> (145) +B5136 + +> <LONGNAME> (145) +benzylamine hydrochloride + +> <MDL_NO> (145) +MFCD00012852 + +> <MF> (145) +C7H9N · HCl + +> <MW> (145) +143.616 + +> <NAME> (145) +Benzylamine hydrochloride + +$$$$ +722707 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 2.8700 -2.0700 0.0000 Cl 0 0 0 0 0 0 + 0.4200 -1.9500 0.0000 N 0 0 0 0 0 0 + 1.2900 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.2900 -0.4500 0.0000 C 0 0 0 0 0 0 + 2.1000 0.1400 0.0000 C 0 0 0 0 0 0 + 1.7800 1.0900 0.0000 O 0 0 0 0 0 0 + 0.7900 1.0900 0.0000 C 0 0 0 0 0 0 + 0.4800 0.1300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 +M END +> <BRAND> (146) +ALDRICH + +> <CAS_RN> (146) +131052-43-2 + +> <CAT_NO> (146) +722707 + +> <LONGNAME> (146) +furan-3-ylmethanamine hydrochloride + +> <MDL_NO> (146) +MFCD06407993 + +> <MF> (146) +C5H7NO ·HCl + +> <MW> (146) +133.577 + +> <NAME> (146) +3-(Aminomethyl)furan hydrochloride + +> <PURITY> (146) +97 + +$$$$ +A63805 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -2.0900 -3.6000 0.0000 Cl 0 0 0 0 0 0 + -1.3900 -2.2000 0.0000 N 0 0 0 0 0 0 + -0.5300 -1.7000 0.0000 C 0 0 0 0 0 0 + -0.5200 -0.7000 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.2000 0.0000 C 0 0 0 0 0 0 + 0.3400 -0.2000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 5 6 1 0 +M END +> <BRAND> (147) +ALDRICH + +> <CAS_RN> (147) +7252-53-1 + +> <CAT_NO> (147) +A63805 + +> <LONGNAME> (147) +cyclopropylmethanamine hydrochloride + +> <MDL_NO> (147) +MFCD00012544 + +> <MF> (147) +C4H9N · HCl + +> <MW> (147) +107.583 + +> <NAME> (147) +Cyclopropanemethylamine hydrochloride + +> <PURITY> (147) +99 + +$$$$ +722715 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 2.8700 -2.0700 0.0000 Cl 0 0 0 0 0 0 + 0.4200 -1.9500 0.0000 N 0 0 0 0 0 0 + 1.2900 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.2900 -0.4500 0.0000 C 0 0 0 0 0 0 + 2.1000 0.1400 0.0000 C 0 0 0 0 0 0 + 1.7800 1.0900 0.0000 O 0 0 0 0 0 0 + 0.7900 1.0900 0.0000 C 0 0 0 0 0 0 + 0.4800 0.1300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (148) +ALDRICH + +> <CAS_RN> (148) +184950-35-4 + +> <CAT_NO> (148) +722715 + +> <LONGNAME> (148) +tetrahydro-3-furanylmethylamine hydrochloride + +> <MDL_NO> (148) +MFCD08448154 + +> <MF> (148) +C5H12ClNO + +> <MW> (148) +137.609 + +> <NAME> (148) +3-(Aminomethyl)tetrahydrofuran hydrochloride + +> <PURITY> (148) +95 + +$$$$ +714143 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + -3.4600 2.0100 0.0000 Cl 0 0 0 0 0 0 + -2.0300 -0.5200 0.0000 N 0 0 0 0 0 0 + -1.1700 -0.0200 0.0000 C 0 0 0 0 0 0 + -1.1600 0.9800 0.0000 C 0 0 2 0 0 0 + -1.1600 1.6300 0.0000 H 0 0 0 0 0 0 + -2.0300 1.4800 0.0000 C 0 0 0 0 0 0 + -2.9000 0.9900 0.0000 C 0 0 0 0 0 0 + -2.0300 2.4800 0.0000 C 0 0 0 0 0 0 + -0.3000 1.4800 0.0000 C 0 0 0 0 0 0 + 0.5700 0.9800 0.0000 O 0 0 0 0 0 0 + -0.2900 2.4800 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 9 1 0 + 6 7 1 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (149) +ALDRICH + +> <CAS_RN> (149) +925704-47-8 + +> <CAT_NO> (149) +714143 + +> <LONGNAME> (149) +(2S)-2-(aminomethyl)-3-methylbutanoic acid hydrochloride + +> <MDL_NO> (149) +MFCD12198199 + +> <MF> (149) +C6H13NO2 · HCl + +> <MW> (149) +167.635 + +> <NAME> (149) +(S)-2-(Aminomethyl)-3-methylbutyric acid hydrochloride + +> <PURITY> (149) +97 + +$$$$ +714135 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + -3.4600 2.0100 0.0000 Cl 0 0 0 0 0 0 + -2.0300 -0.5200 0.0000 N 0 0 0 0 0 0 + -1.1700 -0.0200 0.0000 C 0 0 0 0 0 0 + -1.1600 0.9800 0.0000 C 0 0 1 0 0 0 + -1.1600 1.6300 0.0000 H 0 0 0 0 0 0 + -2.0300 1.4800 0.0000 C 0 0 0 0 0 0 + -2.9000 0.9900 0.0000 C 0 0 0 0 0 0 + -2.0300 2.4800 0.0000 C 0 0 0 0 0 0 + -0.3000 1.4800 0.0000 C 0 0 0 0 0 0 + 0.5700 0.9800 0.0000 O 0 0 0 0 0 0 + -0.2900 2.4800 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 9 1 0 + 6 7 1 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (150) +ALDRICH + +> <CAS_RN> (150) +1276055-45-8 + +> <CAT_NO> (150) +714135 + +> <LONGNAME> (150) +(2R)-2-(aminomethyl)-3-methylbutanoic acid hydrochloride + +> <MDL_NO> (150) +MFCD12198198 + +> <MF> (150) +C6H13NO2 · HCl + +> <MW> (150) +167.635 + +> <NAME> (150) +(R)-2-(Aminomethyl)-3-methylbutyric acid hydrochloride + +> <PURITY> (150) +97 + +$$$$ +241016 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 +M END +> <BP_UOM> (151) +°C + +> <BRAND> (151) +ALDRICH + +> <CAS_RN> (151) +593-51-1 + +> <CAT_NO> (151) +241016 + +> <LONGNAME> (151) +methanamine hydrochloride + +> <MAX_BP> (151) +230 + +> <MDL_NO> (151) +MFCD00012849 + +> <MF> (151) +CH5N · HCl + +> <MIN_BP> (151) +225 + +> <MW> (151) +67.518 + +> <NAME> (151) +Methylamine hydrochloride + +> <PURITY> (151) +99 + +$$$$ +268607 + 10061613032D +http://www.chemnavigator.com + 4 2 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 +M END +> <BRAND> (152) +ALDRICH + +> <CAS_RN> (152) +6313-33-3 + +> <CAT_NO> (152) +268607 + +> <LONGNAME> (152) +imidoformamide hydrochloride + +> <MDL_NO> (152) +MFCD00012865 + +> <MF> (152) +CH4N2 · HCl + +> <MW> (152) +80.5168 + +> <NAME> (152) +Formamidine hydrochloride + +> <PURITY> (152) +97 + +$$$$ +291870 + 10061613032D +http://www.chemnavigator.com + 14 15 0 0 1 0 0 0 0 0999 V2000 + 3.5500 2.5400 0.0000 Cl 0 0 0 0 0 0 + 0.3100 0.2100 0.0000 N 0 0 0 0 0 0 + 1.1800 0.7100 0.0000 C 0 0 2 0 0 0 + 1.9900 1.2900 0.0000 C 0 0 2 0 0 0 + 2.7500 1.9500 0.0000 H 0 0 0 0 0 0 + 1.6900 2.2500 0.0000 C 0 0 0 0 0 0 + 0.6900 2.2500 0.0000 C 0 0 2 0 0 0 + -0.3000 2.1600 0.0000 H 0 0 0 0 0 0 + 0.3700 1.3100 0.0000 C 0 0 0 0 0 0 + 0.0400 1.7200 0.0000 C 0 0 0 0 0 0 + 2.4800 -0.2500 0.0000 C 0 0 2 0 0 0 + 2.4900 -1.2500 0.0000 H 0 0 0 0 0 0 + 1.4900 -0.2500 0.0000 C 0 0 0 0 0 0 + 2.8000 0.6900 0.0000 C 0 0 0 0 0 0 + 3 2 1 1 + 3 4 1 0 + 3 9 1 0 + 3 13 1 0 + 4 5 1 1 + 4 6 1 0 + 4 14 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 11 10 1 0 + 11 12 1 6 + 11 13 1 0 + 11 14 1 0 +M END +> <BRAND> (153) +SIAL + +> <CAS_RN> (153) +86128-83-8 + +> <CAT_NO> (153) +291870 + +> <MDL_NO> (153) +MFCD00213499 + +> <MF> (153) +C9H15N · HCl + +> <MW> (153) +173.685 + +> <NAME> (153) +3-Noradamantanamine hydrochloride + +> <PURITY> (153) +95 + +$$$$ +263761 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -5.0200 0.0000 0.0000 Cl 0 0 0 0 0 0 + -3.4600 -0.8900 0.0000 N 0 0 0 0 0 0 + -2.5900 -0.3900 0.0000 C 0 0 2 0 0 0 + -2.0300 -0.0600 0.0000 H 0 0 0 0 0 0 + -1.7200 -0.8900 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.3900 0.0000 C 0 0 0 0 0 0 + -0.8600 0.6100 0.0000 C 0 0 2 0 0 0 + -0.8700 1.2600 0.0000 H 0 0 0 0 0 0 + -1.7200 1.1100 0.0000 C 0 0 0 0 0 0 + -2.5900 0.6100 0.0000 C 0 0 0 0 0 0 + 0.0000 1.1100 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 11 1 0 + 9 10 1 0 +M END +> <BRAND> (154) +ALDRICH + +> <CAS_RN> (154) +50910-54-8 + +> <CAT_NO> (154) +263761 + +> <LONGNAME> (154) +4-aminocyclohexanol hydrochloride + +> <MDL_NO> (154) +MFCD00012566 + +> <MF> (154) +C6H13NO · HCl + +> <MW> (154) +151.636 + +> <NAME> (154) +trans-4-Aminocyclohexanol hydrochloride + +> <PURITY> (154) +97 + +$$$$ +740365 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -5.0200 0.0000 0.0000 Cl 0 0 0 0 0 0 + -3.4600 -0.8900 0.0000 N 0 0 0 0 0 0 + -2.5900 -0.3900 0.0000 C 0 0 2 0 0 0 + -2.0300 -0.0600 0.0000 H 0 0 0 0 0 0 + -1.7200 -0.8900 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.3900 0.0000 C 0 0 0 0 0 0 + -0.8600 0.6100 0.0000 C 0 0 1 0 0 0 + -0.8700 1.2600 0.0000 H 0 0 0 0 0 0 + -1.7200 1.1100 0.0000 C 0 0 0 0 0 0 + -2.5900 0.6100 0.0000 C 0 0 0 0 0 0 + 0.0000 1.1100 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 11 1 0 + 9 10 1 0 +M END +> <BRAND> (155) +ALDRICH + +> <CAT_NO> (155) +740365 + +> <LONGNAME> (155) +4-aminocyclohexanol hydrochloride + +> <MDL_NO> (155) +MFCD07366531 + +> <MF> (155) +C6H14ClNO + +> <MW> (155) +151.636 + +> <NAME> (155) +cis-4-Amino-cyclohexanol hydrochloride + +> <PURITY> (155) +97 + +$$$$ +462470 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.3900 -3.7900 0.0000 Cl 0 0 0 0 0 0 + -1.0500 -2.0700 0.0000 N 0 0 0 0 0 0 + -0.1800 -1.5700 0.0000 C 0 0 2 0 0 0 + 0.3800 -1.2500 0.0000 H 0 0 0 0 0 0 + 0.7400 -1.9800 0.0000 C 0 0 0 0 0 0 + 1.4000 -1.2300 0.0000 C 0 0 0 0 0 0 + 0.9100 -0.3700 0.0000 O 0 0 0 0 0 0 + -0.0800 -0.5800 0.0000 C 0 0 0 0 0 0 + -0.8300 0.0800 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 +M END +> <BRAND> (156) +ALDRICH + +> <CAS_RN> (156) +104347-13-9 + +> <CAT_NO> (156) +462470 + +> <LONGNAME> (156) +(3R)-3-aminodihydro-2(3H)-furanone hydrochloride + +> <MDL_NO> (156) +MFCD00674071 + +> <MF> (156) +C4H7NO2 · HCl + +> <MW> (156) +137.566 + +> <NAME> (156) +(R)-(+)-alpha-Amino-gamma-butyrolactone hydrochloride + +> <PURITY> (156) +97 + +$$$$ +690031 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5200 0.0000 Cl 0 0 0 0 0 0 + -1.1100 -1.7900 0.0000 N 0 0 0 0 0 0 + -0.2500 -1.2900 0.0000 C 0 0 2 0 0 0 + 0.3200 -0.9700 0.0000 H 0 0 0 0 0 0 + 0.6800 -1.7000 0.0000 C 0 0 0 0 0 0 + 1.3400 -0.9500 0.0000 O 0 0 0 0 0 0 + 0.8400 -0.0900 0.0000 C 0 0 0 0 0 0 + -0.1400 -0.3000 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (157) +ALDRICH + +> <CAS_RN> (157) +204512-95-8 + +> <CAT_NO> (157) +690031 + +> <LONGNAME> (157) +(3S)-tetrahydro-3-furanamine hydrochloride + +> <MDL_NO> (157) +MFCD08445642 + +> <MF> (157) +C4H9NO · HCl + +> <MW> (157) +123.582 + +> <NAME> (157) +(S)-3-Aminotetrahydrofuran hydrochloride + +> <PURITY> (157) +97 + +$$$$ +525863 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5500 0.0000 Cl 0 0 0 0 0 0 + -1.3500 -1.7700 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.2700 0.0000 C 0 0 2 0 0 0 + 0.0800 -0.9400 0.0000 H 0 0 0 0 0 0 + 0.4400 -1.6700 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.8600 0.0000 H 0 0 0 0 0 0 + 1.1000 -0.9300 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 + 0.6600 -2.6500 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 1 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (158) +ALDRICH + +> <CAS_RN> (158) +31775-67-4 + +> <CAT_NO> (158) +525863 + +> <LONGNAME> (158) +(1S,2S)-2-aminocyclopentanol hydrochloride + +> <MDL_NO> (158) +MFCD02683551 + +> <MF> (158) +C5H11NO · HCl + +> <MW> (158) +137.609 + +> <NAME> (158) +trans-2-Aminocyclopentanol hydrochloride + +> <PURITY> (158) +97 + +$$$$ +671959 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -4.1600 0.0000 0.0000 Cl 0 0 0 0 0 0 + -2.6000 -0.4300 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0700 0.0000 C 0 0 2 0 0 0 + -1.1700 0.3900 0.0000 H 0 0 0 0 0 0 + -0.8600 -0.4300 0.0000 C 0 0 2 0 0 0 + -0.2900 -0.7500 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5700 0.0000 C 0 0 0 0 0 0 + -1.7300 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8500 -1.4300 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 1 + 5 7 1 0 + 5 11 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (159) +ALDRICH + +> <CAS_RN> (159) +13374-30-6 + +> <CAT_NO> (159) +671959 + +> <LONGNAME> (159) +(1S,2S)-2-aminocyclohexanol hydrochloride + +> <MDL_NO> (159) +MFCD09259963 + +> <MF> (159) +C6H13NO · HCl + +> <MW> (159) +151.636 + +> <NAME> (159) +(1S,2S)-trans-2-Aminocyclohexanol hydrochloride + +> <PURITY> (159) +95 + +$$$$ +30249 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -0.4400 -4.3000 0.0000 Cl 0 0 0 0 0 0 + -1.5200 -1.7500 0.0000 N 0 0 0 0 0 0 + -0.6500 -1.2500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.9300 0.0000 H 0 0 0 0 0 0 + 0.2700 -1.6600 0.0000 C 0 0 1 0 0 0 + 0.8900 -1.8500 0.0000 H 0 0 0 0 0 0 + 0.9300 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.4400 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.5500 -0.2600 0.0000 C 0 0 0 0 0 0 + 0.5000 -2.6300 0.0000 C 0 0 0 0 0 0 + -0.2400 -3.3100 0.0000 O 0 0 0 0 0 0 + 1.4500 -2.9200 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 6 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (160) +ALDRICH + +> <CAS_RN> (160) +18414-30-7 + +> <CAT_NO> (160) +30249 + +> <LONGNAME> (160) +(1R,2S)-2-aminocyclopentanecarboxylic acid hydrochloride + +> <MDL_NO> (160) +MFCD05863555 + +> <MF> (160) +C6H11NO2 · HCl + +> <MW> (160) +165.619 + +> <NAME> (160) +cis-2-Amino-1-cyclopentanecarboxylic acid hydrochloride + +> <PURITY> (160) +95 + +$$$$ +744808 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5500 0.0000 Cl 0 0 0 0 0 0 + -1.3500 -1.7700 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.2700 0.0000 C 0 0 2 0 0 0 + 0.0800 -0.9400 0.0000 H 0 0 0 0 0 0 + 0.4400 -1.6700 0.0000 C 0 0 1 0 0 0 + 1.0600 -1.8600 0.0000 H 0 0 0 0 0 0 + 1.1000 -0.9300 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 + 0.6600 -2.6500 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 6 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (161) +ALDRICH + +> <CAS_RN> (161) +137254-03-6 + +> <CAT_NO> (161) +744808 + +> <LONGNAME> (161) +(1R,2S)-2-aminocyclopentanol hydrochloride + +> <MDL_NO> (161) +MFCD07370091 + +> <MF> (161) +C5H11NO · HCl + +> <MW> (161) +137.609 + +> <NAME> (161) +(1R,2S)-cis-2-Aminocyclopentanol hydrochloride + +> <PURITY> (161) +97 + +$$$$ +744573 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -4.1600 0.0000 0.0000 Cl 0 0 0 0 0 0 + -2.6000 -0.4300 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0700 0.0000 C 0 0 2 0 0 0 + -1.1700 0.3900 0.0000 H 0 0 0 0 0 0 + -0.8600 -0.4300 0.0000 C 0 0 1 0 0 0 + -0.2900 -0.7500 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5700 0.0000 C 0 0 0 0 0 0 + -1.7300 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8500 -1.4300 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 6 + 5 7 1 0 + 5 11 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (162) +ALDRICH + +> <CAS_RN> (162) +190792-72-4 + +> <CAT_NO> (162) +744573 + +> <LONGNAME> (162) +(1R,2S)-2-aminocyclohexanol hydrochloride + +> <MDL_NO> (162) +MFCD11618002 + +> <MF> (162) +C6H13NO · HCl + +> <MW> (162) +151.636 + +> <NAME> (162) +(1R,2S)-cis-2-Aminocyclohexanol hydrochloride + +> <PURITY> (162) +96.5 + +$$$$ +459224 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.3900 -3.7900 0.0000 Cl 0 0 0 0 0 0 + -1.0500 -2.0700 0.0000 N 0 0 0 0 0 0 + -0.1800 -1.5700 0.0000 C 0 0 1 0 0 0 + 0.3800 -1.2500 0.0000 H 0 0 0 0 0 0 + 0.7400 -1.9800 0.0000 C 0 0 0 0 0 0 + 1.4000 -1.2300 0.0000 C 0 0 0 0 0 0 + 0.9100 -0.3700 0.0000 O 0 0 0 0 0 0 + -0.0800 -0.5800 0.0000 C 0 0 0 0 0 0 + -0.8300 0.0800 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 +M END +> <BRAND> (163) +ALDRICH + +> <CAS_RN> (163) +2185-03-7 + +> <CAT_NO> (163) +459224 + +> <LONGNAME> (163) +(3S)-3-aminodihydro-2(3H)-furanone hydrochloride + +> <MDL_NO> (163) +MFCD00058172 + +> <MF> (163) +C4H7NO2 · HCl + +> <MW> (163) +137.566 + +> <NAME> (163) +(S)-alpha-Amino-gamma-butyrolactone hydrochloride + +> <PURITY> (163) +97 + +$$$$ +744905 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5500 0.0000 Cl 0 0 0 0 0 0 + -1.3500 -1.7700 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.2700 0.0000 C 0 0 1 0 0 0 + 0.0800 -0.9400 0.0000 H 0 0 0 0 0 0 + 0.4400 -1.6700 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.8600 0.0000 H 0 0 0 0 0 0 + 1.1000 -0.9300 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 + 0.6600 -2.6500 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 9 1 0 + 5 6 1 1 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (164) +ALDRICH + +> <CAS_RN> (164) +225791-13-9 + +> <CAT_NO> (164) +744905 + +> <LONGNAME> (164) +(1S,2R)-2-aminocyclopentanol hydrochloride + +> <MDL_NO> (164) +MFCD08704797 + +> <MF> (164) +C5H11NO · HCl + +> <MW> (164) +137.609 + +> <NAME> (164) +(1S,2R)-cis-2-Aminocyclopentanol hydrochloride + +> <PURITY> (164) +97 + +$$$$ +744697 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -4.1600 0.0000 0.0000 Cl 0 0 0 0 0 0 + -2.6000 -0.4300 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0700 0.0000 C 0 0 1 0 0 0 + -1.1700 0.3900 0.0000 H 0 0 0 0 0 0 + -0.8600 -0.4300 0.0000 C 0 0 2 0 0 0 + -0.2900 -0.7500 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5700 0.0000 C 0 0 0 0 0 0 + -1.7300 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8500 -1.4300 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 10 1 0 + 5 6 1 1 + 5 7 1 0 + 5 11 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (165) +ALDRICH + +> <CAS_RN> (165) +200352-28-9 + +> <CAT_NO> (165) +744697 + +> <LONGNAME> (165) +(1S,2R)-2-aminocyclohexanol hydrochloride + +> <MDL_NO> (165) +MFCD11618003 + +> <MF> (165) +C6H13NO · HCl + +> <MW> (165) +151.636 + +> <NAME> (165) +(1S,2R)-cis-2-Aminocyclohexanol hydrochloride + +> <PURITY> (165) +96.5 + +$$$$ +P22370 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -0.8400 4.3800 0.0000 Cl 0 0 0 0 0 0 + -2.2900 1.8700 0.0000 N 0 0 0 0 0 0 + -1.4200 2.3700 0.0000 C 0 0 1 0 0 0 + -0.8600 2.7000 0.0000 H 0 0 0 0 0 0 + -0.4400 2.5600 0.0000 C 0 0 1 0 0 0 + 0.2000 2.6800 0.0000 H 0 0 0 0 0 0 + -0.1100 3.5000 0.0000 C 0 0 0 0 0 0 + 0.2100 1.8000 0.0000 C 0 0 0 0 0 0 + -0.1200 0.8500 0.0000 C 0 0 0 0 0 0 + 0.5400 0.1000 0.0000 C 0 0 0 0 0 0 + 1.5200 0.2900 0.0000 C 0 0 0 0 0 0 + 1.8500 1.2300 0.0000 C 0 0 0 0 0 0 + 1.1900 1.9900 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 6 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 + 8 13 2 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 +M END +> <BRAND> (166) +ALDRICH + +> <CAS_RN> (166) +1986-47-6 + +> <CAT_NO> (166) +P22370 + +> <LONGNAME> (166) +(1R,2S)-2-phenylcyclopropanamine hydrochloride + +> <MDL_NO> (166) +MFCD00063602 + +> <MF> (166) +C9H11N · HCl + +> <MW> (166) +169.654 + +> <NAME> (166) +trans-2-Phenylcyclopropylamine hydrochloride + +> <PURITY> (166) +97 + +$$$$ +671878 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -3.5500 0.0000 Cl 0 0 0 0 0 0 + -1.3500 -1.7700 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.2700 0.0000 C 0 0 1 0 0 0 + 0.0800 -0.9400 0.0000 H 0 0 0 0 0 0 + 0.4400 -1.6700 0.0000 C 0 0 1 0 0 0 + 1.0600 -1.8600 0.0000 H 0 0 0 0 0 0 + 1.1000 -0.9300 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 + 0.6600 -2.6500 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 9 1 0 + 5 6 1 6 + 5 7 1 0 + 5 10 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (167) +ALDRICH + +> <CAS_RN> (167) +68327-11-7 + +> <CAT_NO> (167) +671878 + +> <LONGNAME> (167) +(1R,2R)-2-aminocyclopentanol hydrochloride + +> <MDL_NO> (167) +MFCD09834692 + +> <MF> (167) +C5H11NO · HCl + +> <MW> (167) +137.609 + +> <NAME> (167) +(1R,2R)-trans-2-Aminocyclopentanol hydrochloride + +> <PURITY> (167) +96.5 + +$$$$ +671762 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -4.1600 0.0000 0.0000 Cl 0 0 0 0 0 0 + -2.6000 -0.4300 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0700 0.0000 C 0 0 1 0 0 0 + -1.1700 0.3900 0.0000 H 0 0 0 0 0 0 + -0.8600 -0.4300 0.0000 C 0 0 1 0 0 0 + -0.2900 -0.7500 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5700 0.0000 C 0 0 0 0 0 0 + -1.7300 1.0700 0.0000 C 0 0 0 0 0 0 + -0.8500 -1.4300 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 10 1 0 + 5 6 1 6 + 5 7 1 0 + 5 11 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (168) +ALDRICH + +> <CAS_RN> (168) +13374-31-7 + +> <CAT_NO> (168) +671762 + +> <LONGNAME> (168) +(1R,2R)-2-aminocyclohexanol hydrochloride + +> <MDL_NO> (168) +MFCD09259962 + +> <MF> (168) +C6H13NO · HCl + +> <MW> (168) +151.636 + +> <NAME> (168) +(1R,2R)-trans-2-Aminocyclohexanol hydrochloride + +> <PURITY> (168) +95 + +$$$$ +717037 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -3.3300 1.2400 0.0000 Cl 0 0 0 0 0 0 + -1.8900 0.4300 0.0000 N 0 0 0 0 0 0 + -1.0200 0.9300 0.0000 C 0 0 0 0 0 0 + -1.6600 1.7000 0.0000 C 0 0 0 0 0 0 + -0.0300 1.0900 0.0000 C 0 0 0 0 0 0 + -0.6900 -0.0200 0.0000 C 0 0 0 0 0 0 + -0.3600 -0.9600 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 3 0 +M END +> <BRAND> (169) +ALDRICH + +> <CAS_RN> (169) +127946-77-4 + +> <CAT_NO> (169) +717037 + +> <LONGNAME> (169) +1-aminocyclopropanecarbonitrile hydrochloride + +> <MDL_NO> (169) +MFCD04114063 + +> <MF> (169) +C4H7ClN2 + +> <MW> (169) +118.566 + +> <NAME> (169) +1-Amino-1-cyclopropanecarbonitrile hydrochloride + +> <PURITY> (169) +97 + +$$$$ +728934 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -4.9100 1.8200 0.0000 Cl 0 0 0 0 0 0 + -3.5100 0.8800 0.0000 N 0 0 0 0 0 0 + -2.6400 1.3700 0.0000 C 0 0 0 0 0 0 + -3.2800 2.1400 0.0000 C 0 0 0 0 0 0 + -1.6600 1.5400 0.0000 C 0 0 0 0 0 0 + -2.3100 0.4300 0.0000 C 0 0 0 0 0 0 + -2.9600 -0.3300 0.0000 O 0 0 0 0 0 0 + -1.3300 0.2500 0.0000 O 0 0 0 0 0 0 + -0.6800 1.0000 0.0000 C 0 0 0 0 0 0 + 0.3000 0.8200 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (170) +ALDRICH + +> <CAS_RN> (170) +42303-42-4 + +> <CAT_NO> (170) +728934 + +> <LONGNAME> (170) +ethyl 1-aminocyclopropane-1-carboxylate hydrochloride + +> <MDL_NO> (170) +MFCD00190747 + +> <MF> (170) +C6H12ClNO2 + +> <MW> (170) +165.619 + +> <NAME> (170) +Ethyl 1-aminocyclopropanecarboxylate hydrochloride + +> <PURITY> (170) +97 + +$$$$ +A4802 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -3.9800 1.4800 0.0000 Cl 0 0 0 0 0 0 + -2.5600 0.6100 0.0000 N 0 0 0 0 0 0 + -1.6900 1.1100 0.0000 C 0 0 0 0 0 0 + -2.3300 1.8800 0.0000 C 0 0 0 0 0 0 + -0.7000 1.2800 0.0000 C 0 0 0 0 0 0 + -1.3600 0.1700 0.0000 C 0 0 0 0 0 0 + -2.0100 -0.5900 0.0000 O 0 0 0 0 0 0 + -0.3800 -0.0100 0.0000 O 0 0 0 0 0 0 + 0.2700 0.7400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (171) +SIGMA + +> <CAS_RN> (171) +72784-42-0 + +> <CAT_NO> (171) +A4802 + +> <LONGNAME> (171) +methyl 1-aminocyclopropanecarboxylate hydrochloride + +> <MDL_NO> (171) +MFCD00078879 + +> <MF> (171) +C5H9NO2 · HCl + +> <MW> (171) +151.593 + +> <NAME> (171) +Methyl 1-aminocyclopropanecarboxylate hydrochloride + +$$$$ +A0430 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -3.6600 1.3600 0.0000 Cl 0 0 0 0 0 0 + -2.2000 0.5800 0.0000 N 0 0 0 0 0 0 + -1.3300 1.0700 0.0000 C 0 0 0 0 0 0 + -1.9700 1.8500 0.0000 C 0 0 0 0 0 0 + -0.3500 1.2400 0.0000 C 0 0 0 0 0 0 + -1.0000 0.1300 0.0000 C 0 0 0 0 0 0 + -1.6500 -0.6300 0.0000 O 0 0 0 0 0 0 + -0.0200 -0.0500 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (172) +SIGMA + +> <CAS_RN> (172) +68781-13-5 + +> <CAT_NO> (172) +A0430 + +> <LONGNAME> (172) +1-aminocyclopropanecarboxylic acid hydrochloride + +> <MDL_NO> (172) +MFCD00012545 + +> <MF> (172) +C4H7NO2 · HCl + +> <MW> (172) +137.566 + +> <NAME> (172) +1-Aminocyclopropanecarboxylic acid hydrochloride + +> <PURITY> (172) +98 + +$$$$ +737003 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -2.6700 -2.6100 0.0000 Cl 0 0 0 0 0 0 + -1.9200 -1.2900 0.0000 N 0 0 0 0 0 0 + -1.0600 -0.7900 0.0000 C 0 0 0 0 0 0 + -0.6000 -1.7000 0.0000 C 0 0 0 0 0 0 + 0.3800 -1.5400 0.0000 C 0 0 0 0 0 0 + 0.5500 -0.5600 0.0000 C 0 0 0 0 0 0 + -0.3400 -0.0900 0.0000 C 0 0 0 0 0 0 + -1.7000 -0.0300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (173) +ALDRICH + +> <CAS_RN> (173) +102014-58-4 + +> <CAT_NO> (173) +737003 + +> <LONGNAME> (173) +1-methylcyclopentanamine hydrochloride + +> <MDL_NO> (173) +MFCD11858044 + +> <MF> (173) +C6H14ClN + +> <MW> (173) +135.637 + +> <NAME> (173) +1-Amino-1-methylcyclopentane hydrochloride + +> <PURITY> (173) +97 + +$$$$ +736783 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.8600 2.3800 0.0000 Cl 0 0 0 0 0 0 + -2.1800 0.6300 0.0000 N 0 0 0 0 0 0 + -1.3100 1.1300 0.0000 C 0 0 0 0 0 0 + -0.9600 0.1800 0.0000 C 0 0 0 0 0 0 + 0.0200 0.0200 0.0000 C 0 0 0 0 0 0 + 0.6600 0.7900 0.0000 C 0 0 0 0 0 0 + 0.3100 1.7200 0.0000 C 0 0 0 0 0 0 + -0.6800 1.8900 0.0000 C 0 0 0 0 0 0 + -1.9600 1.8900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 3 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (174) +ALDRICH + +> <CAS_RN> (174) +89854-70-6 + +> <CAT_NO> (174) +736783 + +> <LONGNAME> (174) +1-methylcyclohexanamine hydrochloride + +> <MDL_NO> (174) +MFCD01735171 + +> <MF> (174) +C7H16ClN + +> <MW> (174) +149.663 + +> <NAME> (174) +1-Amino-1-methylcyclohexane hydrochloride + +> <PURITY> (174) +95 + +$$$$ +415928 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.9000 -4.5600 0.0000 Cl 0 0 0 0 0 0 + -0.6600 -3.2000 0.0000 N 0 0 0 0 0 0 + 0.2100 -2.7000 0.0000 C 0 0 0 0 0 0 + 1.1100 -3.1100 0.0000 N 0 0 0 0 0 0 + 1.8000 -2.3900 0.0000 C 0 0 0 0 0 0 + 1.3100 -1.5100 0.0000 C 0 0 0 0 0 0 + 0.3300 -1.7000 0.0000 C 0 0 0 0 0 0 + -0.3300 -0.9400 0.0000 C 0 0 0 0 0 0 + -0.0100 0.0000 0.0000 C 0 0 0 0 0 0 + 0.9700 0.1900 0.0000 C 0 0 0 0 0 0 + 1.6300 -0.5600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (175) +ALDRICH + +> <CAS_RN> (175) +76644-74-1 + +> <CAT_NO> (175) +415928 + +> <LONGNAME> (175) +1H-isoindol-3-amine hydrochloride + +> <MDL_NO> (175) +MFCD00191737 + +> <MF> (175) +C8H8N2 · HCl + +> <MW> (175) +168.626 + +> <NAME> (175) +3-Amino-1H-isoindole hydrochloride + +$$$$ +ALD00504 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + 2.0200 -2.0300 0.0000 Cl 0 0 0 0 0 0 + -0.0700 -1.1200 0.0000 N 0 0 0 0 0 0 + 0.8000 -0.6200 0.0000 C 0 0 0 0 0 0 + 1.5100 0.0900 0.0000 C 0 0 0 0 0 0 + 0.8000 0.8000 0.0000 C 0 0 0 0 0 0 + 0.0900 0.0900 0.0000 C 0 0 0 0 0 0 + 1.7600 -0.8700 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 +M END +> <BRAND> (176) +ALDRICH + +> <CAS_RN> (176) +22287-35-0 + +> <CAT_NO> (176) +ALD00504 + +> <LONGNAME> (176) +bicyclo[1.1.1]pentan-1-amine hydrochloride + +> <MDL_NO> (176) +A___ALD00504 + +> <MF> (176) +C5H10ClN + +> <MW> (176) +119.594 + +> <NAME> (176) +1-Bicyclo[1.1.1]pentylamine hydrochloride + +$$$$ +68602 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.4400 -4.3000 0.0000 Cl 0 0 0 0 0 0 + -1.4300 -1.7600 0.0000 N 0 0 0 0 0 0 + -0.5600 -1.2600 0.0000 C 0 0 0 0 0 0 + 0.3600 -1.6700 0.0000 C 0 0 0 0 0 0 + 1.0200 -0.9200 0.0000 C 0 0 0 0 0 0 + 0.5200 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 + 0.5800 -2.6400 0.0000 C 0 0 0 0 0 0 + -0.1500 -3.3200 0.0000 O 0 0 0 0 0 0 + 1.5400 -2.9300 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 2 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (177) +ALDRICH + +> <CAS_RN> (177) +122022-92-8 + +> <CAT_NO> (177) +68602 + +> <LONGNAME> (177) +2-amino-3-cyclopentene-1-carboxylic acid hydrochloride + +> <MDL_NO> (177) +MFCD10565632 + +> <MF> (177) +C6H9NO2 · HCl + +> <MW> (177) +163.604 + +> <NAME> (177) +cis-2- Amino-3-cyclopentene-1-carboxylic acid hydrochloride + +> <PURITY> (177) +97 + +$$$$ +CDS024774 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -5.0200 0.0000 0.0000 Cl 0 0 0 0 0 0 + -3.4600 -0.7700 0.0000 N 0 0 0 0 0 0 + -2.5900 -0.2700 0.0000 C 0 0 0 0 0 0 + -1.7200 -0.7700 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.2700 0.0000 C 0 0 0 0 0 0 + -0.8600 0.7300 0.0000 C 0 0 0 0 0 0 + -1.7200 1.2300 0.0000 C 0 0 0 0 0 0 + -2.5900 0.7300 0.0000 C 0 0 0 0 0 0 + 0.0000 1.2300 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 9 1 0 + 7 8 1 0 +M END +> <BP_PRESSURE> (178) +0 + +> <BRAND> (178) +ALDRICH + +> <CAT_NO> (178) +CDS024774 + +> <DENSITY> (178) +0 + +> <FP> (178) +0 + +> <LONGNAME> (178) +4-aminocyclohexanol + +> <MAX_BP> (178) +0 + +> <MDL_NO> (178) +MFCD00042624 + +> <MF> (178) +C6H13NO + +> <MIN_BP> (178) +0 + +> <MW> (178) +151.636 + +> <NAME> (178) +4-Aminocyclohexanol + +$$$$ +159271 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -3.2200 0.0000 Cl 0 0 0 0 0 0 + -1.1100 -1.4700 0.0000 N 0 0 0 0 0 0 + -0.2500 -0.9700 0.0000 C 0 0 0 0 0 0 + 0.7200 -1.2300 0.0000 C 0 0 0 0 0 0 + 0.9800 -0.2600 0.0000 C 0 0 0 0 0 0 + 0.0100 0.0000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (179) +ALDRICH + +> <CAS_RN> (179) +6291-01-6 + +> <CAT_NO> (179) +159271 + +> <FP> (179) +24.8 + +> <FP_UOM> (179) +°F + +> <LONGNAME> (179) +cyclobutanamine hydrochloride + +> <MDL_NO> (179) +MFCD00034953 + +> <MF> (179) +C4H9N · HCl + +> <MW> (179) +107.583 + +> <NAME> (179) +Cyclobutylamine hydrochloride + +> <PURITY> (179) +97 + +$$$$ +A59522 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -4.8500 -2.7900 0.0000 Cl 0 0 0 0 0 0 + -3.7000 -2.1300 0.0000 N 0 0 0 0 0 0 + -2.8400 -1.6300 0.0000 C 0 0 0 0 0 0 + -1.9300 -2.0400 0.0000 C 0 0 0 0 0 0 + -1.2500 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 + -1.2400 0.4400 0.0000 C 0 0 0 0 0 0 + -0.2500 0.4300 0.0000 C 0 0 0 0 0 0 + 0.2500 -0.4300 0.0000 C 0 0 0 0 0 0 + -0.2500 -1.3000 0.0000 C 0 0 0 0 0 0 + -2.7400 -0.6400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (180) +ALDRICH + +> <CAS_RN> (180) +2338-18-3 + +> <CAT_NO> (180) +A59522 + +> <LONGNAME> (180) +2,3-dihydro-1H-inden-2-ylamine hydrochloride + +> <MDL_NO> (180) +MFCD00012549 + +> <MF> (180) +C9H11N · HCl + +> <MW> (180) +169.654 + +> <NAME> (180) +2-Aminoindan hydrochloride + +> <PURITY> (180) +98 + +$$$$ +133515 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 3.9100 -1.7500 0.0000 Cl 0 0 0 0 0 0 + 0.1200 -1.3000 0.0000 N 0 0 0 0 0 0 + 0.9900 -0.8100 0.0000 C 0 0 0 0 0 0 + 1.0900 0.1900 0.0000 C 0 0 2 0 0 0 + 1.3000 1.1700 0.0000 H 0 0 0 0 0 0 + 2.0700 0.3900 0.0000 C 0 0 0 0 0 0 + 2.5700 -0.4700 0.0000 C 0 0 2 0 0 0 + 2.9700 -1.3900 0.0000 H 0 0 0 0 0 0 + 1.9000 -1.2100 0.0000 C 0 0 0 0 0 0 + 1.9400 -0.6300 0.0000 C 0 0 0 0 0 0 + 1.4000 -0.3900 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 4 3 1 0 + 3 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 11 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 1 0 +M END +> <BRAND> (181) +ALDRICH + +> <CAS_RN> (181) +14370-45-7 + +> <CAT_NO> (181) +133515 + +> <LONGNAME> (181) +(1S,4R)-bicyclo[2.2.1]heptan-2-amine hydrochloride + +> <MDL_NO> (181) +MFCD00167586 + +> <MF> (181) +C7H13N · HCl + +> <MW> (181) +147.648 + +> <NAME> (181) +2-Aminonorbornane hydrochloride + +> <PURITY> (181) +99 + +$$$$ +690325 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.0000 0.0000 N 0 0 0 0 0 0 + -0.0800 1.5000 0.0000 C 0 0 2 0 0 0 + 0.4900 1.8200 0.0000 H 0 0 0 0 0 0 + -0.0700 2.5000 0.0000 C 0 0 0 0 0 0 + -0.9400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 3.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 1.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 0.0000 0.0000 O 0 0 0 0 0 0 + 1.6600 1.5000 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (182) +ALDRICH + +> <CAS_RN> (182) +133170-58-8 + +> <CAT_NO> (182) +690325 + +> <LONGNAME> (182) +(2R)-2-amino-3-methylbutanamide hydrochloride + +> <MDL_NO> (182) +MFCD00270619 + +> <MF> (182) +C5H12N2O · HCl + +> <MW> (182) +152.624 + +> <NAME> (182) +D-Valinamide hydrochloride + +> <PURITY> (182) +96.5 + +$$$$ +94665 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.5000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.5000 0.0000 N 0 0 0 0 0 0 + -0.0700 2.0000 0.0000 C 0 0 2 0 0 0 + 0.5000 2.3200 0.0000 H 0 0 0 0 0 0 + -0.0700 3.0000 0.0000 C 0 0 0 0 0 0 + -0.9300 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 + 1.6600 2.0000 0.0000 O 0 0 0 0 0 0 + 0.7900 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0700 0.0000 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (183) +ALDRICH + +> <CAS_RN> (183) +7146-15-8 + +> <CAT_NO> (183) +94665 + +> <LONGNAME> (183) +methyl (2R)-2-amino-3-methylbutanoate hydrochloride + +> <MDL_NO> (183) +MFCD00237309 + +> <MF> (183) +C6H13NO2 · HCl + +> <MW> (183) +167.635 + +> <NAME> (183) +D-Valine methyl ester hydrochloride + +> <PURITY> (183) +99 + +$$$$ +711918 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + -0.0200 -7.0000 0.0000 Cl 0 0 0 0 0 0 + -0.6800 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.1900 -2.5000 0.0000 C 0 0 2 0 0 0 + 0.7600 -2.1800 0.0000 H 0 0 0 0 0 0 + 0.1900 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.6700 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.6700 0.0000 0.0000 O 0 0 0 0 0 0 + -1.5400 -1.5000 0.0000 O 0 0 0 0 0 0 + 1.0600 -3.0100 0.0000 C 0 0 0 0 0 0 + 1.0600 -4.0100 0.0000 C 0 0 0 0 0 0 + 1.0500 -5.0100 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 1 0 + 10 11 3 0 +M END +> <BRAND> (184) +ALDRICH + +> <CAS_RN> (184) +332064-85-4 + +> <CAT_NO> (184) +711918 + +> <LONGNAME> (184) +(3S)-3-amino-5-hexynoic acid hydrochloride + +> <MDL_NO> (184) +MFCD01861006 + +> <MF> (184) +C6H9NO2 · HCl + +> <MW> (184) +163.604 + +> <NAME> (184) +(S)-3-Amino-5-hexynoic acid hydrochloride + +> <PURITY> (184) +94 + +$$$$ +03766 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.7500 2.1500 0.0000 Cl 0 0 0 0 0 0 + 0.4100 -0.0700 0.0000 N 0 0 0 0 0 0 + 1.2800 0.4300 0.0000 C 0 0 2 0 0 0 + 1.8400 0.7600 0.0000 H 0 0 0 0 0 0 + 1.2800 1.4400 0.0000 C 0 0 0 0 0 0 + 2.1500 1.9300 0.0000 C 0 0 0 0 0 0 + 2.1500 2.9300 0.0000 O 0 0 0 0 0 0 + 3.0100 1.4300 0.0000 O 0 0 0 0 0 0 + 2.1400 -0.0700 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (185) +SIAL + +> <CAS_RN> (185) +58610-41-6 + +> <CAT_NO> (185) +03766 + +> <LONGNAME> (185) +(3S)-3-aminobutanoic acid hydrochloride + +> <MDL_NO> (185) +MFCD01862873 + +> <MF> (185) +C4H9NO2 · HCl + +> <MW> (185) +139.582 + +> <NAME> (185) +L-beta-Homoalanine hydrochloride + +> <PURITY> (185) +98 + +$$$$ +O5250 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 4.7600 -2.7600 0.0000 Cl 0 0 0 0 0 0 + 1.6200 -2.1900 0.0000 N 0 0 0 0 0 0 + 2.4900 -1.6900 0.0000 C 0 0 2 0 0 0 + 3.0500 -1.3700 0.0000 H 0 0 0 0 0 0 + 2.4900 -0.6900 0.0000 C 0 0 0 0 0 0 + 1.6200 -0.1900 0.0000 C 0 0 0 0 0 0 + 1.6300 0.8100 0.0000 C 0 0 0 0 0 0 + 0.7600 1.3100 0.0000 N 0 0 0 0 0 0 + 3.3500 -2.1900 0.0000 C 0 0 0 0 0 0 + 4.2200 -1.7000 0.0000 O 0 0 0 0 0 0 + 3.3500 -3.1900 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (186) +SIGMA + +> <CAS_RN> (186) +16682-12-5 + +> <CAT_NO> (186) +O5250 + +> <LONGNAME> (186) +(2R)-2,5-diaminopentanoic acid hydrochloride + +> <MDL_NO> (186) +MFCD00012917 + +> <MF> (186) +C5H12N2O2 · HCl + +> <MW> (186) +168.623 + +> <NAME> (186) +D-Ornithine monohydrochloride + +> <PURITY> (186) +98 + +$$$$ +679380 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 2 0 0 0 + 1.9000 -0.3500 0.0000 H 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 C 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (187) +ALDRICH + +> <CAS_RN> (187) +103765-03-3 + +> <CAT_NO> (187) +679380 + +> <LONGNAME> (187) +(2R)-2-aminobutanamide hydrochloride + +> <MDL_NO> (187) +MFCD09265126 + +> <MF> (187) +C4H11ClN2O + +> <MW> (187) +138.597 + +> <NAME> (187) +(R)-(–)-2-Aminobutanamide hydrochloride + +> <PURITY> (187) +96 + +$$$$ +94212 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 1 0 0 0 0 0999 V2000 + 2.0800 3.6000 0.0000 Cl 0 0 0 0 0 0 + -0.0400 0.6700 0.0000 N 0 0 0 0 0 0 + 0.8200 1.1700 0.0000 C 0 0 2 0 0 0 + 1.3900 1.5000 0.0000 H 0 0 0 0 0 0 + 0.8200 2.1800 0.0000 C 0 0 0 0 0 0 + 1.6900 2.6700 0.0000 C 0 0 0 0 0 0 + 1.6900 0.6700 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 +M END +> <BRAND> (188) +ALDRICH + +> <CAT_NO> (188) +94212 + +> <LONGNAME> (188) +(1S)-1-methylpropylamine hydrochloride + +> <MDL_NO> (188) +MFCD04040036 + +> <MF> (188) +C4H11N · HCl + +> <MW> (188) +109.599 + +> <NAME> (188) +(S)-(-)-sec-Butylamine hydrochloride + +> <PURITY> (188) +98 + +$$$$ +76179 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 2 0 0 0 + 1.9000 -0.3500 0.0000 H 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 N 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (189) +ALDRICH + +> <CAS_RN> (189) +6018-56-0 + +> <CAT_NO> (189) +76179 + +> <LONGNAME> (189) +(2R)-2,3-diaminopropanoic acid hydrochloride + +> <MDL_NO> (189) +MFCD00070606 + +> <MF> (189) +C3H8N2O2 · HCl + +> <MW> (189) +140.569 + +> <NAME> (189) +D-2,3-Diaminopropionic acid monohydrochloride + +> <PURITY> (189) +99 + +$$$$ +445797 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.5500 -1.0500 0.0000 N 0 0 0 0 0 0 + 1.4100 -0.5500 0.0000 C 0 0 2 0 0 0 + 1.9800 -0.2200 0.0000 H 0 0 0 0 0 0 + 1.4100 0.4500 0.0000 C 0 0 0 0 0 0 + 0.5500 0.9500 0.0000 O 0 0 0 0 0 0 + 2.2800 -1.0500 0.0000 C 0 0 0 0 0 0 + 3.1400 -0.5500 0.0000 O 0 0 0 0 0 0 + 2.2800 -2.0500 0.0000 O 0 0 0 0 0 0 + 1.4100 -2.5500 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (190) +ALDRICH + +> <CAS_RN> (190) +5874-57-7 + +> <CAT_NO> (190) +445797 + +> <LONGNAME> (190) +methyl (2R)-2-amino-3-hydroxypropanoate hydrochloride + +> <MDL_NO> (190) +MFCD00066121 + +> <MF> (190) +C4H9NO3 · HCl + +> <MW> (190) +155.581 + +> <NAME> (190) +D-Serine methyl ester hydrochloride + +> <PURITY> (190) +98 + +$$$$ +61930 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + -1.7200 -2.9600 0.0000 Cl 0 0 0 0 0 0 + -1.4900 -1.2900 0.0000 N 0 0 0 0 0 0 + -0.6200 -0.8000 0.0000 C 0 0 2 0 0 0 + -0.0600 -0.4700 0.0000 H 0 0 0 0 0 0 + -0.6200 0.2000 0.0000 C 0 0 0 0 0 0 + -1.4800 0.7100 0.0000 O 0 0 0 0 0 0 + 0.2500 -1.3000 0.0000 C 0 0 0 0 0 0 + 0.7500 -0.4300 0.0000 C 0 0 0 0 0 0 + -0.2600 -2.1600 0.0000 C 0 0 0 0 0 0 + 1.1100 -1.8000 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 +M END +> <BRAND> (191) +ALDRICH + +> <CAT_NO> (191) +61930 + +> <LONGNAME> (191) +(2S)-2-amino-3,3-dimethyl-1-butanol hydrochloride + +> <MDL_NO> (191) +MFCD00077809 + +> <MF> (191) +C6H15NO · HCl + +> <MW> (191) +153.652 + +> <NAME> (191) +L-tert-Leucinol hydrochloride + +> <PURITY> (191) +99 + +$$$$ +414549 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.3000 -0.7700 0.0000 N 0 0 0 0 0 0 + 1.1700 -0.2800 0.0000 C 0 0 2 0 0 0 + 1.7300 0.0500 0.0000 H 0 0 0 0 0 0 + 1.1700 0.7200 0.0000 C 0 0 0 0 0 0 + 2.0300 -0.7800 0.0000 C 0 0 0 0 0 0 + 2.9000 -0.2800 0.0000 O 0 0 0 0 0 0 + 2.0300 -1.7800 0.0000 O 0 0 0 0 0 0 + 1.1700 -2.2800 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (192) +ALDRICH + +> <CAS_RN> (192) +14316-06-4 + +> <CAT_NO> (192) +414549 + +> <LONGNAME> (192) +methyl (2R)-2-aminopropanoate hydrochloride + +> <MDL_NO> (192) +MFCD00066141 + +> <MF> (192) +C4H9NO2 · HCl + +> <MW> (192) +139.582 + +> <NAME> (192) +D-Alanine methyl ester hydrochloride + +> <PURITY> (192) +98 + +$$$$ +459232 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.0000 0.0000 N 0 0 0 0 0 0 + -0.0800 1.5000 0.0000 C 0 0 1 0 0 0 + 0.4900 1.8200 0.0000 H 0 0 0 0 0 0 + -0.0700 2.5000 0.0000 C 0 0 0 0 0 0 + -0.9400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 3.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 1.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 0.0000 0.0000 O 0 0 0 0 0 0 + 1.6600 1.5000 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (193) +ALDRICH + +> <CAS_RN> (193) +3014-80-0 + +> <CAT_NO> (193) +459232 + +> <LONGNAME> (193) +(2S)-2-amino-3-methylbutanamide hydrochloride + +> <MDL_NO> (193) +MFCD00039085 + +> <MF> (193) +C5H12N2O · HCl + +> <MW> (193) +152.624 + +> <NAME> (193) +L-Valinamide hydrochloride + +> <PURITY> (193) +97 + +$$$$ +860271 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.5000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.5000 0.0000 N 0 0 0 0 0 0 + -0.0700 2.0000 0.0000 C 0 0 1 0 0 0 + 0.5000 2.3200 0.0000 H 0 0 0 0 0 0 + -0.0700 3.0000 0.0000 C 0 0 0 0 0 0 + -0.9300 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 + 1.6600 2.0000 0.0000 O 0 0 0 0 0 0 + 0.7900 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0700 0.0000 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (194) +ALDRICH + +> <CAS_RN> (194) +6306-52-1 + +> <CAT_NO> (194) +860271 + +> <LONGNAME> (194) +methyl (2S)-2-amino-3-methylbutanoate hydrochloride + +> <MDL_NO> (194) +MFCD00012497 + +> <MF> (194) +C6H13NO2 · HCl + +> <MW> (194) +167.635 + +> <NAME> (194) +L-Valine methyl ester hydrochloride + +> <PURITY> (194) +99 + +$$$$ +19515 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.0000 0.0000 N 0 0 0 0 0 0 + -0.0800 1.5000 0.0000 C 0 0 1 0 0 0 + 0.4900 1.8200 0.0000 H 0 0 0 0 0 0 + -0.0700 2.5000 0.0000 C 0 0 0 0 0 0 + -0.9400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 3.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 1.0000 0.0000 C 0 0 0 0 0 0 + 0.7900 0.0000 0.0000 O 0 0 0 0 0 0 + 1.6600 1.5000 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (195) +SIAL + +> <CAS_RN> (195) +17498-50-9 + +> <CAT_NO> (195) +19515 + +> <LONGNAME> (195) +(2S)-2-amino-3-methylbutanoic acid hydrochloride + +> <MDL_NO> (195) +MFCD03791069 + +> <MF> (195) +C5H11NO2 · HCl + +> <MW> (195) +153.608 + +> <NAME> (195) +L-Valine hydrochloride solution + +$$$$ +03675 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.5000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.5000 0.0000 N 0 0 0 0 0 0 + -0.0700 2.0000 0.0000 C 0 0 1 0 0 0 + 0.4900 2.3300 0.0000 H 0 0 0 0 0 0 + -0.0700 3.0000 0.0000 C 0 0 0 0 0 0 + -0.9300 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 0.5000 0.0000 C 0 0 0 0 0 0 + 1.6600 0.0000 0.0000 O 0 0 0 0 0 0 + -0.0700 0.0000 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (196) +SIAL + +> <CAS_RN> (196) +219310-09-5 + +> <CAT_NO> (196) +03675 + +> <LONGNAME> (196) +(3R)-3-amino-4-methylpentanoic acid hydrochloride + +> <MDL_NO> (196) +MFCD01862852 + +> <MF> (196) +C6H13NO2 · HCl + +> <MW> (196) +167.635 + +> <NAME> (196) +L-beta-Leucine hydrochloride + +> <PURITY> (196) +98 + +$$$$ +T5898 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.0100 4.5000 0.0000 Cl 0 0 0 0 0 0 + -0.9400 1.5000 0.0000 N 0 0 0 0 0 0 + -0.0700 2.0000 0.0000 C 0 0 1 0 0 0 + 0.5000 2.3200 0.0000 H 0 0 0 0 0 0 + -0.0700 3.0000 0.0000 C 0 0 0 0 0 0 + -0.9300 3.5000 0.0000 O 0 0 0 0 0 0 + 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 + 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 + 1.6600 2.0000 0.0000 O 0 0 0 0 0 0 + 0.7900 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0700 0.0000 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (197) +SIGMA + +> <CAS_RN> (197) +39994-75-7 + +> <CAT_NO> (197) +T5898 + +> <LONGNAME> (197) +methyl (2S)-2-amino-3-hydroxybutanoate hydrochloride + +> <MDL_NO> (197) +MFCD00037677 + +> <MF> (197) +C5H11NO3 · HCl + +> <MW> (197) +169.608 + +> <NAME> (197) +L-Threonine methyl ester hydrochloride + +$$$$ +74392 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 O 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (198) +SIAL + +> <CAS_RN> (198) +17585-59-0 + +> <CAT_NO> (198) +74392 + +> <LONGNAME> (198) +(2S)-2-aminobutanedioic acid hydrochloride + +> <MDL_NO> (198) +MFCD03791094 + +> <MF> (198) +C4H7NO4 · HCl + +> <MW> (198) +169.565 + +> <NAME> (198) +L-Aspartic acid hydrochloride solution + +$$$$ +711926 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + -0.0200 -7.0000 0.0000 Cl 0 0 0 0 0 0 + -0.6800 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.1900 -2.5000 0.0000 C 0 0 1 0 0 0 + 0.7600 -2.1800 0.0000 H 0 0 0 0 0 0 + 0.1900 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.6700 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.6700 0.0000 0.0000 O 0 0 0 0 0 0 + -1.5400 -1.5000 0.0000 O 0 0 0 0 0 0 + 1.0600 -3.0100 0.0000 C 0 0 0 0 0 0 + 1.0600 -4.0100 0.0000 C 0 0 0 0 0 0 + 1.0500 -5.0100 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 1 0 + 10 11 3 0 +M END +> <BRAND> (199) +ALDRICH + +> <CAS_RN> (199) +332064-87-6 + +> <CAT_NO> (199) +711926 + +> <LONGNAME> (199) +(3R)-3-amino-5-hexynoic acid hydrochloride + +> <MDL_NO> (199) +MFCD01860908 + +> <MF> (199) +C6H9NO2 · HCl + +> <MW> (199) +163.604 + +> <NAME> (199) +(R)-3-Amino-5-hexynoic acid hydrochloride + +> <PURITY> (199) +94.5 + +$$$$ +286427 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 C 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (200) +ALDRICH + +> <CAS_RN> (200) +10466-61-2 + +> <CAT_NO> (200) +286427 + +> <LONGNAME> (200) +(2S)-2-amino-4-methylpentanamide hydrochloride + +> <MDL_NO> (200) +MFCD00013012 + +> <MF> (200) +C6H14N2O · HCl + +> <MW> (200) +166.651 + +> <NAME> (200) +L-Leucinamide hydrochloride + +> <PURITY> (200) +99 + +$$$$ +80687 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 C 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (201) +SIAL + +> <CAS_RN> (201) +760-84-9 + +> <CAT_NO> (201) +80687 + +> <LONGNAME> (201) +(2S)-2-amino-4-methylpentanoic acid hydrochloride + +> <MDL_NO> (201) +MFCD03093593 + +> <MF> (201) +C6H13NO2 · HCl + +> <MW> (201) +167.635 + +> <NAME> (201) +L-Leucine hydrochloride solution + +$$$$ +O8305 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 4.7600 -2.7600 0.0000 Cl 0 0 0 0 0 0 + 1.6200 -2.1900 0.0000 N 0 0 0 0 0 0 + 2.4900 -1.6900 0.0000 C 0 0 1 0 0 0 + 3.0500 -1.3700 0.0000 H 0 0 0 0 0 0 + 2.4900 -0.6900 0.0000 C 0 0 0 0 0 0 + 1.6200 -0.1900 0.0000 C 0 0 0 0 0 0 + 1.6300 0.8100 0.0000 C 0 0 0 0 0 0 + 0.7600 1.3100 0.0000 N 0 0 0 0 0 0 + 3.3500 -2.1900 0.0000 C 0 0 0 0 0 0 + 4.2200 -1.7000 0.0000 O 0 0 0 0 0 0 + 3.3500 -3.1900 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (202) +ALDRICH + +> <CAS_RN> (202) +3184-13-2 + +> <CAT_NO> (202) +O8305 + +> <LONGNAME> (202) +(2S)-2,5-diaminopentanoic acid hydrochloride + +> <MDL_NO> (202) +MFCD00064562 + +> <MF> (202) +C5H12N2O2 · HCl + +> <MW> (202) +168.623 + +> <NAME> (202) +L-Ornithine hydrochloride + +> <PURITY> (202) +99 + +$$$$ +19589 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.8200 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.6900 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2500 -0.7500 0.0000 H 0 0 0 0 0 0 + 1.6900 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4300 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4300 0.0000 N 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4200 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5500 -2.5700 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (203) +SIGMA + +> <CAS_RN> (203) +1482-98-0 + +> <CAT_NO> (203) +19589 + +> <LONGNAME> (203) +(2S)-2,4-diaminobutanoic acid hydrochloride + +> <MDL_NO> (203) +MFCD01632031 + +> <MF> (203) +C4H10N2O2 · HCl + +> <MW> (203) +154.596 + +> <NAME> (203) +L-2,4-Diaminobutyric acid monohydrochloride + +> <PURITY> (203) +98 + +$$$$ +679399 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 1 0 0 0 + 1.9000 -0.3500 0.0000 H 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 C 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (204) +ALDRICH + +> <CAS_RN> (204) +7682-20-4 + +> <CAT_NO> (204) +679399 + +> <LONGNAME> (204) +(S)-2-aminobutanamide hydrochloride + +> <MDL_NO> (204) +MFCD00136565 + +> <MF> (204) +C4H11ClN2O + +> <MW> (204) +138.597 + +> <NAME> (204) +(S)-(+)-2-Aminobutanamide hydrochloride + +> <PURITY> (204) +97 + +$$$$ +CDS025169 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 1 0 0 0 + 1.9000 -0.3500 0.0000 H 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 N 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BP_PRESSURE> (205) +0 + +> <BRAND> (205) +ALDRICH + +> <CAT_NO> (205) +CDS025169 + +> <DENSITY> (205) +0 + +> <FP> (205) +0 + +> <LONGNAME> (205) +(2S)-2,3-diaminopropanoic acid hydrochloride + +> <MAX_BP> (205) +0 + +> <MDL_NO> (205) +MFCD00065497 + +> <MF> (205) +C3H9ClN2O2 + +> <MIN_BP> (205) +0 + +> <MW> (205) +140.569 + +> <NAME> (205) +3-Amino-L-Alanine hydrochloride + +$$$$ +B107 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.8200 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.6900 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2500 -0.7500 0.0000 H 0 0 0 0 0 0 + 1.6900 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4300 0.0000 N 0 0 0 0 0 0 + 0.8300 1.4300 0.0000 C 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4200 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5500 -2.5700 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (206) +SIGMA + +> <CAS_RN> (206) +16012-55-8 + +> <CAT_NO> (206) +B107 + +> <LONGNAME> (206) +(2S)-2-amino-3-(methylamino)propanoic acid hydrochloride + +> <MDL_NO> (206) +MFCD00055227 + +> <MF> (206) +C4H10N2O2 · HCl + +> <MW> (206) +154.596 + +> <NAME> (206) +L-BMAA hydrochloride + +> <PURITY> (206) +97 + +$$$$ +375799 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 1 0 0 0 + 1.9000 -0.3500 0.0000 H 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 O 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (207) +ALDRICH + +> <CAS_RN> (207) +65414-74-6 + +> <CAT_NO> (207) +375799 + +> <LONGNAME> (207) +(2S)-2-amino-3-hydroxypropanamide hydrochloride + +> <MDL_NO> (207) +MFCD00067560 + +> <MF> (207) +C3H8N2O2 · HCl + +> <MW> (207) +140.569 + +> <NAME> (207) +L-Serinamide hydrochloride + +> <PURITY> (207) +98 + +$$$$ +223123 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.6400 -0.8700 0.0000 N 0 0 0 0 0 0 + 1.5100 -0.3800 0.0000 C 0 0 1 0 0 0 + 2.0800 -0.0500 0.0000 H 0 0 0 0 0 0 + 1.5100 0.6200 0.0000 C 0 0 0 0 0 0 + 0.6500 1.1300 0.0000 O 0 0 0 0 0 0 + 2.3800 -0.8800 0.0000 C 0 0 0 0 0 0 + 3.2400 -0.3800 0.0000 O 0 0 0 0 0 0 + 2.3700 -1.8800 0.0000 O 0 0 0 0 0 0 + 1.5100 -2.3800 0.0000 C 0 0 0 0 0 0 + 1.5100 -3.3800 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BRAND> (208) +ALDRICH + +> <CAS_RN> (208) +26348-61-8 + +> <CAT_NO> (208) +223123 + +> <LONGNAME> (208) +ethyl (2S)-2-amino-3-hydroxypropanoate hydrochloride + +> <MDL_NO> (208) +MFCD00012594 + +> <MF> (208) +C5H11NO3 · HCl + +> <MW> (208) +169.608 + +> <NAME> (208) +L-Serine ethyl ester hydrochloride + +> <PURITY> (208) +99 + +$$$$ +412201 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.5500 -1.0500 0.0000 N 0 0 0 0 0 0 + 1.4100 -0.5500 0.0000 C 0 0 1 0 0 0 + 1.9800 -0.2200 0.0000 H 0 0 0 0 0 0 + 1.4100 0.4500 0.0000 C 0 0 0 0 0 0 + 0.5500 0.9500 0.0000 O 0 0 0 0 0 0 + 2.2800 -1.0500 0.0000 C 0 0 0 0 0 0 + 3.1400 -0.5500 0.0000 O 0 0 0 0 0 0 + 2.2800 -2.0500 0.0000 O 0 0 0 0 0 0 + 1.4100 -2.5500 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (209) +ALDRICH + +> <CAS_RN> (209) +5680-80-8 + +> <CAT_NO> (209) +412201 + +> <LONGNAME> (209) +methyl (2S)-2-amino-3-hydroxypropanoate hydrochloride + +> <MDL_NO> (209) +MFCD00063680 + +> <MF> (209) +C4H9NO3 · HCl + +> <MW> (209) +155.581 + +> <NAME> (209) +L-Serine methyl ester hydrochloride + +> <PURITY> (209) +98 + +$$$$ +61227 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.4700 -1.1700 0.0000 N 0 0 0 0 0 0 + 1.3400 -0.6800 0.0000 C 0 0 1 0 0 0 + 1.9000 -0.3500 0.0000 H 0 0 0 0 0 0 + 1.3400 0.3200 0.0000 C 0 0 0 0 0 0 + 0.4800 0.8300 0.0000 O 0 0 0 0 0 0 + 2.2000 -1.1800 0.0000 C 0 0 0 0 0 0 + 3.0700 -0.6800 0.0000 O 0 0 0 0 0 0 + 2.2000 -2.1800 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (210) +SIAL + +> <CAS_RN> (210) +16428-75-4 + +> <CAT_NO> (210) +61227 + +> <LONGNAME> (210) +(2S)-2-amino-3-hydroxypropanoic acid hydrochloride + +> <MDL_NO> (210) +MFCD03791087 + +> <MF> (210) +C3H7NO3 · HCl + +> <MW> (210) +141.554 + +> <NAME> (210) +L-Serine hydrochloride solution + +$$$$ +459216 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 1 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.2200 -0.9100 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.4100 0.0000 C 0 0 1 0 0 0 + 1.6500 -0.0800 0.0000 H 0 0 0 0 0 0 + 1.0900 0.5900 0.0000 C 0 0 0 0 0 0 + 1.9500 -0.9100 0.0000 C 0 0 0 0 0 0 + 2.8200 -0.4100 0.0000 O 0 0 0 0 0 0 + 1.9500 -1.9100 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (211) +ALDRICH + +> <CAS_RN> (211) +33208-99-0 + +> <CAT_NO> (211) +459216 + +> <LONGNAME> (211) +(2S)-2-aminopropanamide hydrochloride + +> <MDL_NO> (211) +MFCD00066145 + +> <MF> (211) +C3H8N2O · HCl + +> <MW> (211) +124.57 + +> <NAME> (211) +L-Alaninamide hydrochloride + +> <PURITY> (211) +95 + +$$$$ +855669 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.4000 -0.6000 0.0000 N 0 0 0 0 0 0 + 1.2700 -0.1000 0.0000 C 0 0 1 0 0 0 + 1.8300 0.2300 0.0000 H 0 0 0 0 0 0 + 1.2700 0.9000 0.0000 C 0 0 0 0 0 0 + 2.1300 -0.6000 0.0000 C 0 0 0 0 0 0 + 3.0000 -0.1000 0.0000 O 0 0 0 0 0 0 + 2.1300 -1.6000 0.0000 O 0 0 0 0 0 0 + 1.2600 -2.1000 0.0000 C 0 0 0 0 0 0 + 1.2600 -3.1000 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (212) +ALDRICH + +> <CAS_RN> (212) +1115-59-9 + +> <CAT_NO> (212) +855669 + +> <LONGNAME> (212) +ethyl (2S)-2-aminopropanoate hydrochloride + +> <MDL_NO> (212) +MFCD00063662 + +> <MF> (212) +C5H11NO2 · HCl + +> <MW> (212) +153.608 + +> <NAME> (212) +L-Alanine ethyl ester hydrochloride + +> <PURITY> (212) +99 + +$$$$ +330639 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.3000 -0.7700 0.0000 N 0 0 0 0 0 0 + 1.1700 -0.2800 0.0000 C 0 0 1 0 0 0 + 1.7300 0.0500 0.0000 H 0 0 0 0 0 0 + 1.1700 0.7200 0.0000 C 0 0 0 0 0 0 + 2.0300 -0.7800 0.0000 C 0 0 0 0 0 0 + 2.9000 -0.2800 0.0000 O 0 0 0 0 0 0 + 2.0300 -1.7800 0.0000 O 0 0 0 0 0 0 + 1.1700 -2.2800 0.0000 C 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (213) +ALDRICH + +> <CAS_RN> (213) +2491-20-5 + +> <CAT_NO> (213) +330639 + +> <LONGNAME> (213) +methyl (2S)-2-aminopropanoate hydrochloride + +> <MDL_NO> (213) +MFCD00063663 + +> <MF> (213) +C4H9NO2 · HCl + +> <MW> (213) +139.582 + +> <NAME> (213) +L-Alanine methyl ester hydrochloride + +> <PURITY> (213) +99 + +$$$$ +55329 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 1 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.2200 -0.9100 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.4100 0.0000 C 0 0 1 0 0 0 + 1.6500 -0.0800 0.0000 H 0 0 0 0 0 0 + 1.0900 0.5900 0.0000 C 0 0 0 0 0 0 + 1.9500 -0.9100 0.0000 C 0 0 0 0 0 0 + 2.8200 -0.4100 0.0000 O 0 0 0 0 0 0 + 1.9500 -1.9100 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (214) +SIAL + +> <CAS_RN> (214) +6003-05-0 + +> <CAT_NO> (214) +55329 + +> <LONGNAME> (214) +(2S)-2-aminopropanoic acid hydrochloride + +> <MDL_NO> (214) +MFCD03791086 + +> <MF> (214) +C3H7NO2 · HCl + +> <MW> (214) +125.555 + +> <NAME> (214) +L-Alanine hydrochloride solution + +$$$$ +I5886 + 10061613032D +http://www.chemnavigator.com + 12 10 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.7100 -1.7700 0.0000 N 0 0 0 0 0 0 + 1.5700 -1.2700 0.0000 C 0 0 1 0 0 0 + 2.1400 -0.9500 0.0000 H 0 0 0 0 0 0 + 1.5800 -0.2700 0.0000 C 0 0 2 0 0 0 + 1.5800 0.3800 0.0000 H 0 0 0 0 0 0 + 0.7100 0.2300 0.0000 C 0 0 0 0 0 0 + 0.7100 1.2300 0.0000 C 0 0 0 0 0 0 + 2.4400 0.2300 0.0000 C 0 0 0 0 0 0 + 2.4400 -1.7700 0.0000 C 0 0 0 0 0 0 + 3.3100 -1.2700 0.0000 O 0 0 0 0 0 0 + 2.4400 -2.7700 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 1 + 5 7 1 0 + 5 9 1 0 + 7 8 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (215) +SIGMA + +> <CAS_RN> (215) +10466-56-5 + +> <CAT_NO> (215) +I5886 + +> <LONGNAME> (215) +(2S,3S)-2-amino-3-methylpentanamide hydrochloride + +> <MDL_NO> (215) +MFCD00058476 + +> <MF> (215) +C6H14N2O · HCl + +> <MW> (215) +166.651 + +> <NAME> (215) +L-Isoleucinamide hydrochloride + +$$$$ +50271 + 10061613032D +http://www.chemnavigator.com + 12 10 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Cl 0 0 0 0 0 0 + 0.7100 -1.7700 0.0000 N 0 0 0 0 0 0 + 1.5700 -1.2700 0.0000 C 0 0 1 0 0 0 + 2.1400 -0.9500 0.0000 H 0 0 0 0 0 0 + 1.5800 -0.2700 0.0000 C 0 0 2 0 0 0 + 1.5800 0.3800 0.0000 H 0 0 0 0 0 0 + 0.7100 0.2300 0.0000 C 0 0 0 0 0 0 + 0.7100 1.2300 0.0000 C 0 0 0 0 0 0 + 2.4400 0.2300 0.0000 C 0 0 0 0 0 0 + 2.4400 -1.7700 0.0000 C 0 0 0 0 0 0 + 3.3100 -1.2700 0.0000 O 0 0 0 0 0 0 + 2.4400 -2.7700 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 1 + 5 7 1 0 + 5 9 1 0 + 7 8 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (216) +SIAL + +> <CAS_RN> (216) +17694-98-3 + +> <CAT_NO> (216) +50271 + +> <LONGNAME> (216) +(2S,3S)-2-amino-3-methylpentanoic acid hydrochloride + +> <MDL_NO> (216) +MFCD00272262 + +> <MF> (216) +C6H13NO2 · HCl + +> <MW> (216) +167.635 + +> <NAME> (216) +L-Isoleucine hydrochloride solution + +$$$$ +69356 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 3.4600 -2.0100 0.0000 Cl 0 0 0 0 0 0 + 0.3300 -1.4200 0.0000 N 0 0 0 0 0 0 + 1.2000 -0.9200 0.0000 C 0 0 1 0 0 0 + 1.7700 -0.5900 0.0000 H 0 0 0 0 0 0 + 1.2000 0.0800 0.0000 C 0 0 2 0 0 0 + 1.2000 0.7300 0.0000 H 0 0 0 0 0 0 + 0.3400 0.5800 0.0000 O 0 0 0 0 0 0 + 2.0700 0.5800 0.0000 C 0 0 0 0 0 0 + 2.0700 -1.4200 0.0000 C 0 0 0 0 0 0 + 2.9300 -0.9200 0.0000 O 0 0 0 0 0 0 + 2.0600 -2.4200 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 1 + 5 7 1 0 + 5 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (217) +SIAL + +> <CAS_RN> (217) +82650-07-5 + +> <CAT_NO> (217) +69356 + +> <LONGNAME> (217) +(2S,3R)-2-amino-3-hydroxybutanoic acid hydrochloride + +> <MDL_NO> (217) +MFCD03791089 + +> <MF> (217) +C4H9NO3 · HCl + +> <MW> (217) +155.581 + +> <NAME> (217) +L-Threonine hydrochloride solution + +$$$$ +216194 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 +M END +> <BRAND> (218) +ALDRICH + +> <CAS_RN> (218) +2644-70-4 + +> <CAT_NO> (218) +216194 + +> <LONGNAME> (218) +hydrazine hydrochloride + +> <MDL_NO> (218) +MFCD00044368 + +> <MF> (218) +H4N2 · HCl + +> <MW> (218) +68.5058 + +> <NAME> (218) +Hydrazine monohydrochloride + +> <PURITY> (218) +97 + +$$$$ +20023 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -1.7200 -2.9700 0.0000 Cl 0 0 0 0 0 0 + -1.7200 -1.1700 0.0000 N 0 0 0 0 0 0 + -0.8500 -0.6700 0.0000 O 0 0 0 0 0 0 + 0.0200 -1.1700 0.0000 C 0 0 0 0 0 0 + 0.5200 -0.3000 0.0000 C 0 0 0 0 0 0 + -0.4800 -2.0300 0.0000 C 0 0 0 0 0 0 + 0.8800 -1.6700 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BRAND> (219) +ALDRICH + +> <CAS_RN> (219) +39684-28-1 + +> <CAT_NO> (219) +20023 + +> <LONGNAME> (219) +O-(tert-butyl)hydroxylamine hydrochloride + +> <MDL_NO> (219) +MFCD00043272 + +> <MF> (219) +C4H11NO · HCl + +> <MW> (219) +125.598 + +> <NAME> (219) +O-tert-Butylhydroxylamine hydrochloride + +> <PURITY> (219) +99 + +$$$$ +274992 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Cl 0 0 0 0 0 0 + 0.3200 -0.7400 0.0000 N 0 0 0 0 0 0 + 1.1800 -0.2400 0.0000 O 0 0 0 0 0 0 + 2.0500 -0.7500 0.0000 C 0 0 0 0 0 0 + 2.9200 -0.2500 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (220) +ALDRICH + +> <CAS_RN> (220) +3332-29-4 + +> <CAT_NO> (220) +274992 + +> <LONGNAME> (220) +O-ethylhydroxylamine hydrochloride + +> <MDL_NO> (220) +MFCD00012956 + +> <MF> (220) +C2H7NO · HCl + +> <MW> (220) +97.5443 + +> <NAME> (220) +O-Ethylhydroxylamine hydrochloride + +> <PURITY> (220) +97 + +$$$$ +05983 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 4.0200 -2.3300 0.0000 Cl 0 0 0 0 0 0 + 0.2300 -0.9000 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.4000 0.0000 O 0 0 0 0 0 0 + 1.9600 -0.9000 0.0000 C 0 0 0 0 0 0 + 2.8300 -0.4000 0.0000 C 0 0 0 0 0 0 + 3.6900 -0.9000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 +M END +> <BRAND> (221) +SIAL + +> <CAS_RN> (221) +38945-21-0 + +> <CAT_NO> (221) +05983 + +> <LONGNAME> (221) +O-allylhydroxylamine hydrochloride + +> <MDL_NO> (221) +MFCD00012957 + +> <MF> (221) +C3H7NO · HCl + +> <MW> (221) +109.555 + +> <NAME> (221) +O-Allylhydroxylamine hydrochloride + +> <PURITY> (221) +98 + +$$$$ +254568 + 10061613032D +http://www.chemnavigator.com + 7 4 0 0 0 0 0 0 0 0999 V2000 + 4.0200 -2.3300 0.0000 Cl 0 0 0 0 0 0 + 0.2300 -0.9000 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.4000 0.0000 O 0 0 0 0 0 0 + 1.9600 -0.9000 0.0000 C 0 0 0 0 0 0 + 2.8300 -0.4000 0.0000 C 0 0 0 0 0 0 + 3.6900 -0.9000 0.0000 C 0 0 0 0 0 0 + 4.8800 -2.8300 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 +M END +> <BRAND> (222) +ALDRICH + +> <CAS_RN> (222) +206557-03-1 + +> <CAT_NO> (222) +254568 + +> <LONGNAME> (222) +O-allylhydroxylamine hydrochloride hydrate + +> <MDL_NO> (222) +MFCD00150102 + +> <MF> (222) +C3H7NO · HCl + +> <MW> (222) +127.571 + +> <NAME> (222) +O-Allylhydroxylamine hydrochloride hydrate + +> <PURITY> (222) +97 + +$$$$ +B22984 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -5.0300 0.0000 0.0000 Cl 0 0 0 0 0 0 + -3.4700 -1.5100 0.0000 N 0 0 0 0 0 0 + -2.6000 -1.0200 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.0200 0.0000 C 0 0 0 0 0 0 + -1.7300 0.4800 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 + 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 + 0.0000 1.4800 0.0000 C 0 0 0 0 0 0 + -0.8600 1.9800 0.0000 C 0 0 0 0 0 0 + -1.7300 1.4800 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (223) +ALDRICH + +> <CAS_RN> (223) +2687-43-6 + +> <CAT_NO> (223) +B22984 + +> <LONGNAME> (223) +O-benzylhydroxylamine hydrochloride + +> <MDL_NO> (223) +MFCD00012952 + +> <MF> (223) +C7H9NO · HCl + +> <MW> (223) +159.615 + +> <NAME> (223) +O-Benzylhydroxylamine hydrochloride + +> <PURITY> (223) +99 + +$$$$ +225517 + 10061613032D +http://www.chemnavigator.com + 4 2 0 0 0 0 0 0 0 0999 V2000 + 3.2900 0.0000 0.0000 Cl 0 0 0 0 0 0 + 0.5600 -0.0400 0.0000 N 0 0 0 0 0 0 + 1.4300 0.4600 0.0000 O 0 0 0 0 0 0 + 2.2900 -0.0400 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (224) +ALDRICH + +> <CAS_RN> (224) +593-56-6 + +> <CAT_NO> (224) +225517 + +> <LONGNAME> (224) +O-methylhydroxylamine hydrochloride + +> <MDL_NO> (224) +MFCD00012951 + +> <MF> (224) +CH5NO · HCl + +> <MW> (224) +83.5174 + +> <NAME> (224) +Methoxylamine hydrochloride solution + +$$$$ +78725 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.0700 3.6000 0.0000 Cl 0 0 0 0 0 0 + -2.3700 1.6300 0.0000 N 0 0 0 0 0 0 + -1.5000 2.1300 0.0000 O 0 0 0 0 0 0 + -0.6300 1.6300 0.0000 C 0 0 0 0 0 0 + -0.6300 0.6300 0.0000 C 0 0 0 0 0 0 + 0.2300 0.1300 0.0000 C 0 0 0 0 0 0 + 1.1000 0.6300 0.0000 C 0 0 0 0 0 0 + 1.1000 1.6300 0.0000 C 0 0 0 0 0 0 + 0.2300 2.1300 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (225) +ALDRICH + +> <CAS_RN> (225) +6092-80-4 + +> <CAT_NO> (225) +78725 + +> <LONGNAME> (225) +O-phenylhydroxylamine hydrochloride + +> <MDL_NO> (225) +MFCD00043271 + +> <MF> (225) +C6H7NO · HCl + +> <MW> (225) +145.588 + +> <NAME> (225) +O-Phenylhydroxylamine hydrochloride + +> <PURITY> (225) +97 + +$$$$ +379921 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 +M END +> <BRAND> (226) +ALDRICH + +> <CAS_RN> (226) +5470-11-1 + +> <CAT_NO> (226) +379921 + +> <DENSITY> (226) +1.67 + +> <LONGNAME> (226) +hydroxylamine hydrochloride + +> <MDL_NO> (226) +MFCD00051089 + +> <MF> (226) +H3NO · HCl + +> <MW> (226) +69.4906 + +> <NAME> (226) +Hydroxylamine hydrochloride + +> <PURITY> (226) +99.995 + +$$$$ +402516 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -2.2800 0.0000 Cl 0 0 0 0 0 0 + 1.2900 -0.4600 0.0000 N 0 0 0 0 0 0 + 2.1000 0.1400 0.0000 N 0 0 0 0 0 0 + 1.7800 1.0800 0.0000 C 0 0 0 0 0 0 + 0.7900 1.0900 0.0000 C 0 0 0 0 0 0 + 0.4800 0.1300 0.0000 C 0 0 0 0 0 0 + 1.2800 -1.4600 0.0000 C 0 0 0 0 0 0 + 2.1500 -1.9600 0.0000 N 0 0 0 0 0 0 + 0.4200 -1.9500 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (227) +ALDRICH + +> <CAS_RN> (227) +4023-02-3 + +> <CAT_NO> (227) +402516 + +> <LONGNAME> (227) +1H-pyrazole-1-carboximidamide hydrochloride + +> <MDL_NO> (227) +MFCD00210087 + +> <MF> (227) +C4H6N4 · HCl + +> <MW> (227) +146.579 + +> <NAME> (227) +1H-Pyrazole-1-carboxamidine hydrochloride + +> <PURITY> (227) +99 + +$$$$ +76082 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -2.2800 0.0000 Cl 0 0 0 0 0 0 + 1.2900 -0.4600 0.0000 N 0 0 0 0 0 0 + 2.1000 0.1400 0.0000 N 0 0 0 0 0 0 + 1.7800 1.0800 0.0000 C 0 0 0 0 0 0 + 0.7900 1.0900 0.0000 N 0 0 0 0 0 0 + 0.4800 0.1300 0.0000 C 0 0 0 0 0 0 + 1.2800 -1.4600 0.0000 C 0 0 0 0 0 0 + 2.1500 -1.9600 0.0000 N 0 0 0 0 0 0 + 0.4200 -1.9500 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (228) +ALDRICH + +> <CAS_RN> (228) +19503-26-5 + +> <CAT_NO> (228) +76082 + +> <LONGNAME> (228) +1H-1,2,4-triazole-1-carboximidamide hydrochloride + +> <MDL_NO> (228) +MFCD03095468 + +> <MF> (228) +C3H5N5 · HCl + +> <MW> (228) +147.567 + +> <NAME> (228) +1H-1,2,4-Triazole-1-carboxamidine hydrochloride + +> <PURITY> (228) +98 + +$$$$ +586447 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.3600 -3.5200 0.0000 Cl 0 0 0 0 0 0 + -0.1900 -1.3000 0.0000 N 0 0 0 0 0 0 + 0.7300 -1.7000 0.0000 C 0 0 0 0 0 0 + 1.3900 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.8900 -0.0900 0.0000 C 0 0 0 0 0 0 + -0.0900 -0.3000 0.0000 C 0 0 0 0 0 0 + -1.0600 -1.8000 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (229) +ALDRICH + +> <CAS_RN> (229) +63234-71-9 + +> <CAT_NO> (229) +586447 + +> <LONGNAME> (229) +1-pyrrolidinamine hydrochloride + +> <MDL_NO> (229) +MFCD00003172 + +> <MF> (229) +C4H10N2 · HCl + +> <MW> (229) +122.597 + +> <NAME> (229) +1-Aminopyrrolidine hydrochloride + +$$$$ +522341 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.3100 2.2700 0.0000 Cl 0 0 0 0 0 0 + -1.0900 0.3100 0.0000 N 0 0 0 0 0 0 + -0.1800 -0.1000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.6400 0.0000 C 0 0 0 0 0 0 + 0.0000 1.5100 0.0000 C 0 0 0 0 0 0 + -0.9900 1.3000 0.0000 C 0 0 0 0 0 0 + 0.6800 2.2600 0.0000 C 0 0 0 0 0 0 + 1.5800 1.8400 0.0000 C 0 0 0 0 0 0 + 1.4800 0.8500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.1900 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 6 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (230) +ALDRICH + +> <CAS_RN> (230) +58108-05-7 + +> <CAT_NO> (230) +522341 + +> <LONGNAME> (230) +hexahydrocyclopenta[c]pyrrol-2(1H)-amine hydrochloride + +> <MDL_NO> (230) +MFCD00792451 + +> <MF> (230) +C7H14N2 · HCl + +> <MW> (230) +162.662 + +> <NAME> (230) +3-Amino-3-azabicyclo[3.3.0]octane hydrochloride + +> <PURITY> (230) +97 + +$$$$ +164968 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 3.4700 2.4800 0.0000 Cl 0 0 0 0 0 0 + 2.4100 1.7100 0.0000 N 0 0 0 0 0 0 + 2.1100 2.6700 0.0000 C 0 0 0 0 0 0 + 1.1100 2.6700 0.0000 N 0 0 0 0 0 0 + 0.7900 1.7300 0.0000 C 0 0 0 0 0 0 + 1.6000 1.1300 0.0000 C 0 0 0 0 0 0 + 1.6000 0.1300 0.0000 C 0 0 0 0 0 0 + 2.4600 -0.3700 0.0000 O 0 0 0 0 0 0 + 0.7300 -0.3700 0.0000 N 0 0 0 0 0 0 + -0.1700 1.4400 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 6 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (231) +ALDRICH + +> <CAS_RN> (231) +72-40-2 + +> <CAT_NO> (231) +164968 + +> <LONGNAME> (231) +4-amino-1H-imidazole-5-carboxamide hydrochloride + +> <MDL_NO> (231) +MFCD00012704 + +> <MF> (231) +C4H6N4O · HCl + +> <MW> (231) +162.578 + +> <NAME> (231) +5-Amino-4-imidazolecarboxamide hydrochloride + +> <PURITY> (231) +98 + +$$$$ +300640 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 4.4500 1.4000 0.0000 Cl 0 0 0 0 0 0 + 3.1200 0.2300 0.0000 N 0 0 0 0 0 0 + 3.4800 1.1600 0.0000 C 0 0 0 0 0 0 + 2.9800 2.0200 0.0000 C 0 0 0 0 0 0 + 1.9900 2.1700 0.0000 C 0 0 0 0 0 0 + 1.2600 1.4800 0.0000 C 0 0 0 0 0 0 + 1.3300 0.4800 0.0000 C 0 0 0 0 0 0 + 2.1700 -0.0700 0.0000 C 0 0 0 0 0 0 + 2.0300 -1.0600 0.0000 O 0 0 0 0 0 0 + 0.4600 -0.0200 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 10 1 0 + 8 9 2 0 +M END +> <BRAND> (232) +ALDRICH + +> <CAS_RN> (232) +29426-64-0 + +> <CAT_NO> (232) +300640 + +> <LONGNAME> (232) +3-amino-2-azepanone hydrochloride + +> <MDL_NO> (232) +MFCD06798179 + +> <MF> (232) +C6H12N2O · HCl + +> <MW> (232) +164.635 + +> <NAME> (232) +DL-alpha-Amino-epsilon-caprolactam hydrochloride + +> <PURITY> (232) +97 + +$$$$ +21612 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 4.4500 1.4000 0.0000 Cl 0 0 0 0 0 0 + 3.1100 0.2700 0.0000 N 0 0 0 0 0 0 + 3.4600 1.2000 0.0000 C 0 0 0 0 0 0 + 2.9600 2.0600 0.0000 C 0 0 0 0 0 0 + 1.9700 2.2100 0.0000 C 0 0 0 0 0 0 + 1.2500 1.5200 0.0000 C 0 0 0 0 0 0 + 1.3200 0.5300 0.0000 C 0 0 1 0 0 0 + 1.3200 -0.1200 0.0000 H 0 0 0 0 0 0 + 2.1500 -0.0300 0.0000 C 0 0 0 0 0 0 + 2.0100 -1.0200 0.0000 O 0 0 0 0 0 0 + 0.4500 0.0300 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 11 1 0 + 9 10 2 0 +M END +> <BRAND> (233) +ALDRICH + +> <CAS_RN> (233) +26081-07-2 + +> <CAT_NO> (233) +21612 + +> <LONGNAME> (233) +(3S)-3-amino-2-azepanone hydrochloride + +> <MDL_NO> (233) +MFCD02683418 + +> <MF> (233) +C6H12N2O · HCl + +> <MW> (233) +164.635 + +> <NAME> (233) +L-(-)-alpha-Amino-epsilon-caprolactam hydrochloride + +> <PURITY> (233) +97 + +$$$$ +131172 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -2.0900 -3.5900 0.0000 Cl 0 0 0 0 0 0 + -0.1200 -1.9300 0.0000 N 0 0 0 0 0 0 + 0.7500 -1.4300 0.0000 C 0 0 0 0 0 0 + 0.7500 -0.4400 0.0000 C 0 0 0 0 0 0 + -0.1100 0.0700 0.0000 C 0 0 0 0 0 0 + -0.9800 -0.4300 0.0000 C 0 0 0 0 0 0 + -0.9800 -1.4300 0.0000 C 0 0 0 0 0 0 + -1.8500 -1.9300 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BRAND> (234) +ALDRICH + +> <CAS_RN> (234) +16011-96-4 + +> <CAT_NO> (234) +131172 + +> <LONGNAME> (234) +2-piperidinimine hydrochloride + +> <MDL_NO> (234) +MFCD00006043 + +> <MF> (234) +C5H10N2 · HCl + +> <MW> (234) +134.608 + +> <NAME> (234) +2-Iminopiperidine hydrochloride + +> <PURITY> (234) +97 + +$$$$ +757993 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + 1.8200 -3.1000 0.0000 Cl 0 0 0 0 0 0 + 2.0100 -0.8200 0.0000 N 0 0 0 0 0 0 + 2.0000 0.1800 0.0000 C 0 0 0 0 0 0 + 1.1300 0.6700 0.0000 C 0 0 0 0 0 0 + 0.2700 0.1600 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.8300 0.0000 C 0 0 1 0 0 0 + 0.2800 -1.4800 0.0000 H 0 0 0 0 0 0 + 1.1500 -1.3300 0.0000 C 0 0 0 0 0 0 + 1.1600 -2.3300 0.0000 O 0 0 0 0 0 0 + -0.5900 -1.3300 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 0 + 6 7 1 6 + 6 8 1 0 + 6 10 1 0 + 8 9 2 0 +M END +> <BRAND> (235) +ALDRICH + +> <CAS_RN> (235) +42538-31-8 + +> <CAT_NO> (235) +757993 + +> <LONGNAME> (235) +(3S)-3-amino-2-piperidinone hydrochloride + +> <MDL_NO> (235) +MFCD09259964 + +> <MF> (235) +C5H11ClN2O + +> <MW> (235) +150.608 + +> <NAME> (235) +(S)-3-Amino-2-piperidone hydrochloride + +> <PURITY> (235) +95 + +$$$$ +P5010 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.5900 -4.6700 0.0000 Cl 0 0 0 0 0 0 + -1.2900 -0.9400 0.0000 N 0 0 0 0 0 0 + -0.4800 -1.5500 0.0000 C 0 0 1 0 0 0 + 0.0800 -1.8700 0.0000 H 0 0 0 0 0 0 + 0.3300 -0.9700 0.0000 C 0 0 0 0 0 0 + 0.0400 -0.0200 0.0000 C 0 0 0 0 0 0 + -0.9600 0.0000 0.0000 C 0 0 0 0 0 0 + -0.4800 -2.5500 0.0000 C 0 0 0 0 0 0 + 0.3800 -3.0500 0.0000 O 0 0 0 0 0 0 + -1.3500 -3.0500 0.0000 N 0 0 0 0 0 0 + 3 2 1 0 + 2 7 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (236) +SIGMA + +> <CAS_RN> (236) +42429-27-6 + +> <CAT_NO> (236) +P5010 + +> <LONGNAME> (236) +(2S)-2-pyrrolidinecarboxamide hydrochloride + +> <MDL_NO> (236) +MFCD00058156 + +> <MF> (236) +C5H10N2O · HCl + +> <MW> (236) +150.608 + +> <NAME> (236) +L-Prolinamide hydrochloride + +$$$$ +G900 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 5.1500 -0.0300 0.0000 Cl 0 0 0 0 0 0 + 3.1600 0.8700 0.0000 N 0 0 0 0 0 0 + 3.1500 -0.1300 0.0000 C 0 0 0 0 0 0 + 2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 + 2.2800 -1.6200 0.0000 O 0 0 0 0 0 0 + 1.4200 -0.1200 0.0000 N 0 0 0 0 0 0 + 0.5600 -0.6100 0.0000 N 0 0 0 0 0 0 + 2.1600 0.8800 0.0000 C 0 0 0 0 0 0 + 4.1600 0.8700 0.0000 C 0 0 0 0 0 0 + 3.1700 1.8700 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 8 1 0 + 2 9 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 +M CHG 2 1 -1 2 1 +M END +> <BRAND> (237) +ALDRICH + +> <CAS_RN> (237) +123-46-6 + +> <CAT_NO> (237) +G900 + +> <LONGNAME> (237) +2-hydrazino-N,N,N-trimethyl-2-oxoethanaminium chloride + +> <MDL_NO> (237) +MFCD00012009 + +> <MF> (237) +C5H14ClN3O + +> <MW> (237) +167.638 + +> <NAME> (237) +Girard’s reagent T + +> <PURITY> (237) +99 + +$$$$ +M4627 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 5.8900 0.0100 0.0000 Cl 0 0 0 0 0 0 + 4.0200 0.0700 0.0000 N 0 0 0 0 0 0 + 3.1500 0.5700 0.0000 C 0 0 0 0 0 0 + 2.2900 0.0700 0.0000 C 0 0 0 0 0 0 + 2.2900 -0.9300 0.0000 C 0 0 0 0 0 0 + 3.1500 -1.4300 0.0000 C 0 0 0 0 0 0 + 4.0200 -0.9300 0.0000 C 0 0 0 0 0 0 + 1.4300 0.5700 0.0000 C 0 0 0 0 0 0 + 1.4300 1.5700 0.0000 O 0 0 0 0 0 0 + 0.5600 0.0700 0.0000 N 0 0 0 0 0 0 + 4.8900 0.5700 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 2 7 2 0 + 2 11 1 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M CHG 2 1 -1 2 1 +M END +> <BRAND> (238) +SIAL + +> <CAS_RN> (238) +1005-24-9 + +> <CAT_NO> (238) +M4627 + +> <LONGNAME> (238) +3-(aminocarbonyl)-1-methylpyridinium chloride + +> <MDL_NO> (238) +MFCD00060042 + +> <MF> (238) +C7H9ClN2O + +> <MW> (238) +172.614 + +> <NAME> (238) +1-Methylnicotinamide chloride + +$$$$ +47581 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.5000 -0.8700 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 2 9 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (239) +ALDRICH + +> <CAS_RN> (239) +43163-94-6 + +> <CAT_NO> (239) +47581 + +> <LONGNAME> (239) +3-fluorovaline + +> <MDL_NO> (239) +MFCD00077549 + +> <MF> (239) +C5H10FNO2 + +> <MW> (239) +135.138 + +> <NAME> (239) +3-Fluoro-DL-valine + +> <PURITY> (239) +99 + +$$$$ +144657 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 F 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 F 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BP_UOM> (240) +°C + +> <BRAND> (240) +ALDRICH + +> <CAS_RN> (240) +354-38-1 + +> <CAT_NO> (240) +144657 + +> <LONGNAME> (240) +2,2,2-trifluoroacetamide + +> <MDL_NO> (240) +MFCD00008008 + +> <MF> (240) +C2H2F3NO + +> <MIN_BP> (240) +162.5 + +> <MW> (240) +113.039 + +> <NAME> (240) +Trifluoroacetamide + +> <PURITY> (240) +97 + +$$$$ +666270 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 F 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 F 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -1.9900 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 O 0 0 0 0 0 0 + -1.7300 1.0100 0.0000 O 0 0 0 0 0 0 + -2.5900 1.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (241) +°C + +> <BRAND> (241) +ALDRICH + +> <CAS_RN> (241) +914203-47-7 + +> <CAT_NO> (241) +666270 + +> <DENSITY> (241) +1.345 + +> <FP> (241) +213.8 + +> <FP_UOM> (241) +°F + +> <LONGNAME> (241) +methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate + +> <MDL_NO> (241) +MFCD08457648 + +> <MF> (241) +C5H8F3NO2 + +> <MIN_BP> (241) +50 + +> <MW> (241) +171.119 + +> <NAME> (241) +Methyl 3-amino-2-(trifluoromethyl)propionate + +> <PURITY> (241) +90 + +$$$$ +307556 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 F 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 F 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (242) +ALDRICH + +> <CAS_RN> (242) +17463-43-3 + +> <CAT_NO> (242) +307556 + +> <LONGNAME> (242) +3,3,3-trifluoroalanine + +> <MDL_NO> (242) +MFCD00004263 + +> <MF> (242) +C3H4F3NO2 + +> <MW> (242) +143.065 + +> <NAME> (242) +3,3,3-Trifluoro-DL-alanine + +> <PURITY> (242) +98 + +$$$$ +666289 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 F 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 F 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 O 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 O 0 0 0 0 0 0 + -2.5800 3.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (243) +°C + +> <BRAND> (243) +ALDRICH + +> <CAS_RN> (243) +748746-28-3 + +> <CAT_NO> (243) +666289 + +> <DENSITY> (243) +1.293 + +> <LONGNAME> (243) +methyl 3-amino-4,4,4-trifluorobutanoate + +> <MDL_NO> (243) +MFCD09265033 + +> <MF> (243) +C5H8F3NO2 + +> <MIN_BP> (243) +50 + +> <MW> (243) +171.119 + +> <NAME> (243) +Methyl 3-amino-4,4,4-trifluorobutyrate + +> <PURITY> (243) +95 + +$$$$ +725838 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 2.3400 0.2900 0.0000 F 0 0 0 0 0 0 + 1.4800 0.7900 0.0000 C 0 0 0 0 0 0 + 0.9800 -0.0700 0.0000 F 0 0 0 0 0 0 + 1.9800 1.6600 0.0000 F 0 0 0 0 0 0 + 0.6100 1.2900 0.0000 C 0 0 0 0 0 0 + -0.2500 0.8000 0.0000 N 0 0 0 0 0 0 + 0.6200 2.2900 0.0000 C 0 0 0 0 0 0 + -0.2500 2.8000 0.0000 C 0 0 0 0 0 0 + 1.7200 2.9600 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 +M END +> <BRAND> (244) +ALDRICH + +> <CAS_RN> (244) +758-33-8 + +> <CAT_NO> (244) +725838 + +> <LONGNAME> (244) +1,1,1-trifluoro-2-butanamine hydrochloride + +> <MDL_NO> (244) +A_____725838 + +> <MF> (244) +C4H8F3N · HCl + +> <MW> (244) +163.57 + +> <NAME> (244) +(±)-1,1,1-Trifluoro-2-butanamine hydrochloride + +> <PURITY> (244) +96 + +$$$$ +180386 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -0.9900 1.6100 0.0000 F 0 0 0 0 0 0 + -1.0000 0.6100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.6000 0.0000 F 0 0 0 0 0 0 + -2.0000 0.6100 0.0000 F 0 0 0 0 0 0 + -1.0000 -0.3900 0.0000 C 0 0 0 0 0 0 + -1.8700 -0.8900 0.0000 N 0 0 0 0 0 0 + -3.4200 0.0100 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 +M END +> <BRAND> (245) +ALDRICH + +> <CAS_RN> (245) +373-88-6 + +> <CAT_NO> (245) +180386 + +> <LONGNAME> (245) +2,2,2-trifluoroethanamine hydrochloride + +> <MDL_NO> (245) +MFCD00012875 + +> <MF> (245) +C2H4F3N · HCl + +> <MW> (245) +135.516 + +> <NAME> (245) +2,2,2-Trifluoroethylamine hydrochloride + +> <PURITY> (245) +98 + +$$$$ +269042 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 F 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 F 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (246) +°C + +> <BRAND> (246) +ALDRICH + +> <CAS_RN> (246) +753-90-2 + +> <CAT_NO> (246) +269042 + +> <DENSITY> (246) +1.262 + +> <FP> (246) +3.2 + +> <FP_UOM> (246) +°F + +> <LONGNAME> (246) +2,2,2-trifluoroethanamine + +> <MAX_BP> (246) +37 + +> <MDL_NO> (246) +MFCD00008132 + +> <MF> (246) +C2H4F3N + +> <MIN_BP> (246) +36 + +> <MW> (246) +99.0557 + +> <NAME> (246) +2,2,2-Trifluoroethylamine + +> <PURITY> (246) +99.5 + +$$$$ +129046 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 F 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 F 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (247) +ALDRICH + +> <CAS_RN> (247) +5042-30-8 + +> <CAT_NO> (247) +129046 + +> <LONGNAME> (247) +1-(2,2,2-trifluoroethyl)hydrazine + +> <MDL_NO> (247) +MFCD00007622 + +> <MF> (247) +C2H5F3N2 + +> <MW> (247) +114.07 + +> <NAME> (247) +2,2,2-Trifluoroethylhydrazine solution + +$$$$ +766518 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 1.3000 1.9000 0.0000 F 0 0 0 0 0 0 + 0.4300 1.4000 0.0000 C 0 0 0 0 0 0 + 0.9300 0.5300 0.0000 F 0 0 0 0 0 0 + -0.0700 2.2700 0.0000 F 0 0 0 0 0 0 + -0.4400 0.9000 0.0000 C 0 0 0 0 0 0 + -1.3000 1.4000 0.0000 O 0 0 0 0 0 0 + -2.1700 0.9100 0.0000 N 0 0 0 0 0 0 + -1.7100 2.9700 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (248) +ALDRICH + +> <CAS_RN> (248) +68401-66-1 + +> <CAT_NO> (248) +766518 + +> <LONGNAME> (248) +O-(2,2,2-trifluoroethyl)hydroxylamine hydrochloride + +> <MDL_NO> (248) +MFCD13196692 + +> <MF> (248) +C2H5ClF3NO + +> <MW> (248) +151.516 + +> <NAME> (248) +2,2,2-Trifluoroethoxyamine hydrochloride + +$$$$ +638455 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 1.7300 1.0000 0.0000 F 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.3700 0.0000 F 0 0 0 0 0 0 + 0.3700 1.3700 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 2 0 + 5 8 1 0 +M END +> <BRAND> (249) +ALDRICH + +> <CAS_RN> (249) +421-85-2 + +> <CAT_NO> (249) +638455 + +> <LONGNAME> (249) +trifluoromethanesulfonamide + +> <MDL_NO> (249) +MFCD00068714 + +> <MF> (249) +CH2F3NO2S + +> <MW> (249) +149.094 + +> <NAME> (249) +Trifluoromethanesulfonamide + +> <PURITY> (249) +95 + +$$$$ +89377 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8600 -0.5000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 3.0000 0.0000 O 0 0 0 0 0 0 + -0.0100 3.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0100 0.0000 O 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (250) +ALDRICH + +> <CAS_RN> (250) +2708-77-2 + +> <CAT_NO> (250) +89377 + +> <LONGNAME> (250) +4-fluoroglutamic acid + +> <MDL_NO> (250) +MFCD00055778 + +> <MF> (250) +C5H8FNO4 + +> <MW> (250) +165.121 + +> <NAME> (250) +4-Fluoro-DL-glutamic acid + +> <PURITY> (250) +93 + +$$$$ +755303 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 F 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (251) +ALDRICH + +> <CAS_RN> (251) +3821-81-6 + +> <CAT_NO> (251) +755303 + +> <LONGNAME> (251) +2-fluoro-beta-alanine + +> <MDL_NO> (251) +MFCD00041324 + +> <MF> (251) +C3H6FNO2 + +> <MW> (251) +107.085 + +> <NAME> (251) +3-Amino-2-fluoropropionic acid + +> <PURITY> (251) +95 + +$$$$ +804312 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.4100 0.7100 0.0000 F 0 0 0 0 0 0 + 1.2800 0.2100 0.0000 C 0 0 0 0 0 0 + 2.1500 0.7000 0.0000 F 0 0 0 0 0 0 + 1.2700 -0.7900 0.0000 C 0 0 0 0 0 0 + 0.4100 -1.2900 0.0000 N 0 0 0 0 0 0 + 2.1600 -1.2600 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 +M END +> <BRAND> (252) +ALDRICH + +> <CAS_RN> (252) +79667-91-7 + +> <CAT_NO> (252) +804312 + +> <LONGNAME> (252) +2,2-difluoroethanamine hydrochloride + +> <MDL_NO> (252) +MFCD04038283 + +> <MF> (252) +C2H6ClF2N + +> <MW> (252) +117.526 + +> <NAME> (252) +2,2-difluoroethylamine hydrochloride + +> <PURITY> (252) +95 + +$$$$ +128341 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 1.5000 0.0000 F 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (253) +ALDRICH + +> <CAS_RN> (253) +640-19-7 + +> <CAT_NO> (253) +128341 + +> <LONGNAME> (253) +2-fluoroacetamide + +> <MDL_NO> (253) +MFCD00008026 + +> <MF> (253) +C2H4FNO + +> <MW> (253) +77.0583 + +> <NAME> (253) +Fluoroacetamide + +$$$$ +764450 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 2.0900 0.0000 F 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (254) +ALDRICH + +> <CAS_RN> (254) +929971-85-7 + +> <CAT_NO> (254) +764450 + +> <LONGNAME> (254) +2-fluoro-1-phenylethan-1-amine + +> <MDL_NO> (254) +MFCD09040683 + +> <MF> (254) +C8H10FN + +> <MW> (254) +139.172 + +> <NAME> (254) +alpha-(Fluoromethyl)benzylamine + +> <PURITY> (254) +95 + +$$$$ +429058 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 0.6300 1.0800 0.0000 F 0 0 0 0 0 0 + -0.2400 0.5800 0.0000 C 0 0 0 0 0 0 + -1.1100 1.0800 0.0000 C 0 0 0 0 0 0 + -1.9700 0.5900 0.0000 N 0 0 0 0 0 0 + -3.1500 1.8300 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (255) +ALDRICH + +> <CAS_RN> (255) +460-08-2 + +> <CAT_NO> (255) +429058 + +> <LONGNAME> (255) +2-fluoroethanamine hydrochloride + +> <MDL_NO> (255) +MFCD00008161 + +> <MF> (255) +C2H6FN · HCl + +> <MW> (255) +99.5354 + +> <NAME> (255) +2-Fluoroethylamine hydrochloride + +> <PURITY> (255) +90 + +$$$$ +717053 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + 0.5500 4.0400 0.0000 F 0 0 0 0 0 0 + -0.0300 3.2200 0.0000 C 0 0 2 0 0 0 + -0.4100 2.7000 0.0000 H 0 0 0 0 0 0 + -1.0400 3.2100 0.0000 C 0 0 0 0 0 0 + -1.3300 2.2600 0.0000 N 0 0 0 0 0 0 + -0.5200 1.6800 0.0000 C 0 0 1 0 0 0 + 0.0400 1.3500 0.0000 H 0 0 0 0 0 0 + 0.2900 2.2800 0.0000 C 0 0 0 0 0 0 + -0.5200 0.6800 0.0000 C 0 0 0 0 0 0 + 0.3400 0.1700 0.0000 O 0 0 0 0 0 0 + -1.3900 0.1800 0.0000 N 0 0 0 0 0 0 + -1.4800 4.4000 0.0000 Cl 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 6 5 1 0 + 6 7 1 6 + 6 8 1 0 + 6 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (256) +ALDRICH + +> <CAS_RN> (256) +426844-23-7 + +> <CAT_NO> (256) +717053 + +> <LONGNAME> (256) +(2S,4S)-4-fluoro-2-pyrrolidinecarboxamide hydrochloride + +> <MDL_NO> (256) +MFCD07368567 + +> <MF> (256) +C5H10ClFN2O + +> <MW> (256) +168.598 + +> <NAME> (256) +cis-4-Fluoro-L-prolinamide hydrochloride + +> <PURITY> (256) +97 + +$$$$ +765899 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -2.3900 1.0600 0.0000 F 0 0 0 0 0 0 + -1.4000 1.2100 0.0000 C 0 0 0 0 0 0 + -0.7600 0.4400 0.0000 C 0 0 0 0 0 0 + 0.2200 0.6000 0.0000 C 0 0 0 0 0 0 + -1.6300 -0.0600 0.0000 N 0 0 0 0 0 0 + -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 + -1.7300 2.1500 0.0000 F 0 0 0 0 0 0 + -3.3800 1.2600 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 7 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 +M END +> <BRAND> (257) +ALDRICH + +> <CAS_RN> (257) +128230-76-2 + +> <CAT_NO> (257) +765899 + +> <LONGNAME> (257) +2,2-difluoro-1-methylcyclopropan-1-amine hydrochloride + +> <MDL_NO> (257) +MFCD07777162 + +> <MF> (257) +C4H7F2N·HCl + +> <MW> (257) +143.564 + +> <NAME> (257) +2,2-Difluoro-1-methylcyclopropylamine hydrochloride + +> <PURITY> (257) +95 + +$$$$ +CDS025206 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + 1.3900 3.0300 0.0000 F 0 0 0 0 0 0 + 1.0400 2.0900 0.0000 C 0 0 0 0 0 0 + 0.0800 2.3500 0.0000 C 0 0 0 0 0 0 + -0.1800 1.3900 0.0000 C 0 0 0 0 0 0 + 0.7800 1.1300 0.0000 C 0 0 0 0 0 0 + -1.0500 0.8900 0.0000 N 0 0 0 0 0 0 + 2.0300 1.9200 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BP_PRESSURE> (258) +0 + +> <BRAND> (258) +ALDRICH + +> <CAT_NO> (258) +CDS025206 + +> <DENSITY> (258) +0 + +> <FP> (258) +0 + +> <LONGNAME> (258) +3,3-difluorocyclobutan-1-amine + +> <MAX_BP> (258) +0 + +> <MDL_NO> (258) +MFCD11869718 + +> <MF> (258) +C4H7F2N + +> <MIN_BP> (258) +0 + +> <MW> (258) +107.103 + +> <NAME> (258) +3,3-Difluorocyclobutanamine + +$$$$ +09495 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.5400 -1.4300 0.0000 F 0 0 0 0 0 0 + -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0300 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 1.9200 -1.4800 0.0000 Cl 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BP_UOM> (259) +°C + +> <BRAND> (259) +SIAL + +> <CAS_RN> (259) +15205-15-9 + +> <CAT_NO> (259) +09495 + +> <DENSITY> (259) +1.24 + +> <LONGNAME> (259) +(2-chloro-6-fluorophenyl)methanamine + +> <MAX_BP> (259) +93 + +> <MDL_NO> (259) +MFCD00042458 + +> <MF> (259) +C7H7ClFN + +> <MIN_BP> (259) +91 + +> <MW> (259) +159.59 + +> <NAME> (259) +2-Chloro-6-fluorobenzylamine + +> <PURITY> (259) +98 + +$$$$ +282278 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5300 -1.4300 0.0000 F 0 0 0 0 0 0 + -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0400 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 1.9300 -1.4800 0.0000 F 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -2.9500 0.0000 O 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (260) +ALDRICH + +> <CAS_RN> (260) +18063-03-1 + +> <CAT_NO> (260) +282278 + +> <LONGNAME> (260) +2,6-difluorobenzamide + +> <MDL_NO> (260) +MFCD00007972 + +> <MF> (260) +C7H5F2NO + +> <MW> (260) +157.12 + +> <NAME> (260) +2,6-Difluorobenzamide + +> <PURITY> (260) +97 + +$$$$ +264393 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.5400 -1.4300 0.0000 F 0 0 0 0 0 0 + -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0300 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 1.9200 -1.4800 0.0000 F 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BRAND> (261) +ALDRICH + +> <CAS_RN> (261) +69385-30-4 + +> <CAT_NO> (261) +264393 + +> <DENSITY> (261) +1.197 + +> <FP> (261) +150.8 + +> <FP_UOM> (261) +°F + +> <LONGNAME> (261) +(2,6-difluorophenyl)methanamine + +> <MDL_NO> (261) +MFCD00010144 + +> <MF> (261) +C7H7F2N + +> <MW> (261) +143.136 + +> <NAME> (261) +2,6-Difluorobenzylamine + +> <PURITY> (261) +97 + +$$$$ +264385 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.5400 -1.4300 0.0000 F 0 0 0 0 0 0 + -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0300 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 1.9500 0.5300 0.0000 F 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BRAND> (262) +ALDRICH + +> <CAS_RN> (262) +85118-06-5 + +> <CAT_NO> (262) +264385 + +> <DENSITY> (262) +1.222 + +> <FP> (262) +168.8 + +> <FP_UOM> (262) +°F + +> <LONGNAME> (262) +(2,5-difluorophenyl)methanamine + +> <MDL_NO> (262) +MFCD00010143 + +> <MF> (262) +C7H7F2N + +> <MW> (262) +143.136 + +> <NAME> (262) +2,5-Difluorobenzylamine + +> <PURITY> (262) +97 + +$$$$ +324191 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.5400 -1.4300 0.0000 F 0 0 0 0 0 0 + -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0300 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 1.9500 0.5300 0.0000 F 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 N 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BRAND> (263) +ALDRICH + +> <CAS_RN> (263) +97108-50-4 + +> <CAT_NO> (263) +324191 + +> <LONGNAME> (263) +1-(2,5-difluorophenyl)hydrazine + +> <MDL_NO> (263) +MFCD00013384 + +> <MF> (263) +C6H6F2N2 + +> <MW> (263) +144.124 + +> <NAME> (263) +2,5-Difluorophenylhydrazine + +> <PURITY> (263) +97 + +$$$$ +638374 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4500 1.4100 0.0000 N 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + 2.0100 1.4200 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 10 1 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (264) +ALDRICH + +> <CAS_RN> (264) +84282-78-0 + +> <CAT_NO> (264) +638374 + +> <LONGNAME> (264) +1-(3-chloro-4-fluorophenyl)hydrazine + +> <MDL_NO> (264) +MFCD00042214 + +> <MF> (264) +C6H6ClFN2 + +> <MW> (264) +160.578 + +> <NAME> (264) +3-Chloro-4-fluorophenylhydrazine + +> <PURITY> (264) +96 + +$$$$ +566381 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.5100 1.4600 0.0000 F 0 0 0 0 0 0 + 0.6400 0.9600 0.0000 C 0 0 0 0 0 0 + -0.2300 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0900 0.9400 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -1.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -2.0500 0.0000 O 0 0 0 0 0 0 + -1.0800 -2.0500 0.0000 N 0 0 0 0 0 0 + -0.2500 2.4500 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 11 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (265) +ALDRICH + +> <CAS_RN> (265) +85118-04-3 + +> <CAT_NO> (265) +566381 + +> <LONGNAME> (265) +3,4-difluorobenzamide + +> <MDL_NO> (265) +MFCD00015549 + +> <MF> (265) +C7H5F2NO + +> <MW> (265) +157.12 + +> <NAME> (265) +3,4-Difluorobenzamide + +> <PURITY> (265) +97 + +$$$$ +264407 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5100 1.4600 0.0000 F 0 0 0 0 0 0 + 0.6400 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2300 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0900 0.9400 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0600 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -1.5500 0.0000 C 0 0 0 0 0 0 + -1.0800 -2.0500 0.0000 N 0 0 0 0 0 0 + -0.2400 2.4500 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 10 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (266) +ALDRICH + +> <CAS_RN> (266) +72235-53-1 + +> <CAT_NO> (266) +264407 + +> <DENSITY> (266) +1.21 + +> <FP> (266) +174.2 + +> <FP_UOM> (266) +°F + +> <LONGNAME> (266) +(3,4-difluorophenyl)methanamine + +> <MDL_NO> (266) +MFCD00010145 + +> <MF> (266) +C7H7F2N + +> <MW> (266) +143.136 + +> <NAME> (266) +3,4-Difluorobenzylamine + +> <PURITY> (266) +98 + +$$$$ +566373 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.4700 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4400 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + 1.2200 -0.9900 0.0000 F 0 0 0 0 0 0 + -2.2200 1.0500 0.0000 C 0 0 0 0 0 0 + -2.2200 2.0500 0.0000 O 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (267) +ALDRICH + +> <CAS_RN> (267) +85118-02-1 + +> <CAT_NO> (267) +566373 + +> <LONGNAME> (267) +2,4-difluorobenzamide + +> <MDL_NO> (267) +MFCD00015547 + +> <MF> (267) +C7H5F2NO + +> <MW> (267) +157.12 + +> <NAME> (267) +2,4-Difluorobenzamide + +> <PURITY> (267) +97 + +$$$$ +264377 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + 1.2200 -0.9900 0.0000 F 0 0 0 0 0 0 + -2.2300 1.0500 0.0000 C 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 9 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 9 10 1 0 +M END +> <BRAND> (268) +ALDRICH + +> <CAS_RN> (268) +72235-52-0 + +> <CAT_NO> (268) +264377 + +> <DENSITY> (268) +1.204 + +> <FP> (268) +154.4 + +> <FP_UOM> (268) +°F + +> <LONGNAME> (268) +(2,4-difluorophenyl)methanamine + +> <MDL_NO> (268) +MFCD00010142 + +> <MF> (268) +C7H7F2N + +> <MW> (268) +143.136 + +> <NAME> (268) +2,4-Difluorobenzylamine + +> <PURITY> (268) +98 + +$$$$ +579491 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.2800 -1.5900 0.0000 C 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 O 0 0 0 0 0 0 + -0.5900 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 1.4200 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 11 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (269) +ALDRICH + +> <CAS_RN> (269) +18355-75-4 + +> <CAT_NO> (269) +579491 + +> <LONGNAME> (269) +2,3-difluorobenzamide + +> <MDL_NO> (269) +MFCD00061137 + +> <MF> (269) +C7H5F2NO + +> <MW> (269) +157.12 + +> <NAME> (269) +2,3-Difluorobenzamide + +> <PURITY> (269) +97 + +$$$$ +538612 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.2700 -1.5900 0.0000 C 0 0 0 0 0 0 + -0.5900 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0200 1.4100 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 10 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (270) +°C + +> <BRAND> (270) +ALDRICH + +> <CAS_RN> (270) +72235-51-9 + +> <CAT_NO> (270) +538612 + +> <DENSITY> (270) +1.223 + +> <FP> (270) +170.6 + +> <FP_UOM> (270) +°F + +> <LONGNAME> (270) +(2,3-difluorophenyl)methanamine + +> <MDL_NO> (270) +MFCD00070793 + +> <MF> (270) +C7H7F2N + +> <MIN_BP> (270) +65 + +> <MW> (270) +143.136 + +> <NAME> (270) +2,3-Difluorobenzylamine + +> <PURITY> (270) +97 + +$$$$ +121703 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4700 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4400 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2200 1.0500 0.0000 C 0 0 0 0 0 0 + -2.2200 2.0500 0.0000 O 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (271) +ALDRICH + +> <CAS_RN> (271) +445-28-3 + +> <CAT_NO> (271) +121703 + +> <LONGNAME> (271) +2-fluorobenzamide + +> <MDL_NO> (271) +MFCD00007970 + +> <MF> (271) +C7H6FNO + +> <MW> (271) +139.129 + +> <NAME> (271) +2-Fluorobenzamide + +> <PURITY> (271) +98 + +$$$$ +536288 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.0000 0.6200 0.0000 F 0 0 0 0 0 0 + -1.1500 0.1000 0.0000 C 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0300 -1.4000 0.0000 C 0 0 0 0 0 0 + -2.8900 -0.8900 0.0000 O 0 0 0 0 0 0 + -2.0300 -2.4000 0.0000 N 0 0 0 0 0 0 + -2.8900 -2.8900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (272) +ALDRICH + +> <CAS_RN> (272) +446-24-2 + +> <CAT_NO> (272) +536288 + +> <LONGNAME> (272) +2-fluorobenzohydrazide + +> <MDL_NO> (272) +MFCD00025112 + +> <MF> (272) +C7H7FN2O + +> <MW> (272) +154.144 + +> <NAME> (272) +2-Fluorobenzoic hydrazide + +> <PURITY> (272) +97 + +$$$$ +209503 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.5300 -1.4300 0.0000 F 0 0 0 0 0 0 + -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0400 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1.0700 -2.9500 0.0000 C 0 0 0 0 0 0 + 1.0600 -3.9500 0.0000 O 0 0 0 0 0 0 + 1.9300 -2.4600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (273) +ALDRICH + +> <CAS_RN> (273) +84145-28-8 + +> <CAT_NO> (273) +209503 + +> <LONGNAME> (273) +amino(2-fluorophenyl)acetic acid + +> <MDL_NO> (273) +MFCD00042726 + +> <MF> (273) +C8H8FNO2 + +> <MW> (273) +169.155 + +> <NAME> (273) +2-Fluoro-DL-alpha-phenylglycine + +> <PURITY> (273) +98 + +$$$$ +368032 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.6100 0.0000 F 0 0 0 0 0 0 + -1.1500 0.1000 0.0000 C 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 + -2.0300 -2.4000 0.0000 C 0 0 0 0 0 0 + -2.8900 -2.9000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (274) +°C + +> <BRAND> (274) +ALDRICH + +> <CAS_RN> (274) +52721-69-4 + +> <CAT_NO> (274) +368032 + +> <DENSITY> (274) +1.066 + +> <FP> (274) +170.6 + +> <FP_UOM> (274) +°F + +> <LONGNAME> (274) +2-(2-fluorophenyl)ethylamine + +> <MDL_NO> (274) +MFCD00075502 + +> <MF> (274) +C8H10FN + +> <MIN_BP> (274) +64 + +> <MW> (274) +139.172 + +> <NAME> (274) +2-Fluorophenethylamine + +> <PURITY> (274) +99 + +$$$$ +162485 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2300 1.0500 0.0000 C 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (275) +°C + +> <BRAND> (275) +ALDRICH + +> <CAS_RN> (275) +89-99-6 + +> <CAT_NO> (275) +162485 + +> <DENSITY> (275) +1.095 + +> <FP> (275) +152.6 + +> <FP_UOM> (275) +°F + +> <LONGNAME> (275) +(2-fluorophenyl)methanamine + +> <MAX_BP> (275) +75 + +> <MDL_NO> (275) +MFCD00008107 + +> <MF> (275) +C7H8FN + +> <MIN_BP> (275) +73 + +> <MW> (275) +125.146 + +> <NAME> (275) +2-Fluorobenzylamine + +> <PURITY> (275) +96 + +$$$$ +153427 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 1.6000 2.7400 0.0000 F 0 0 0 0 0 0 + 1.5900 1.7400 0.0000 C 0 0 0 0 0 0 + 0.7100 1.2500 0.0000 C 0 0 0 0 0 0 + 0.7100 0.2500 0.0000 C 0 0 0 0 0 0 + 1.5700 -0.2600 0.0000 C 0 0 0 0 0 0 + 2.4400 0.2300 0.0000 C 0 0 0 0 0 0 + 2.4500 1.2300 0.0000 C 0 0 0 0 0 0 + -0.1500 1.7500 0.0000 N 0 0 0 0 0 0 + -1.0200 1.2500 0.0000 N 0 0 0 0 0 0 + 2.1200 3.5900 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (276) +ALDRICH + +> <CAS_RN> (276) +2924-15-4 + +> <CAT_NO> (276) +153427 + +> <LONGNAME> (276) +1-(2-fluorophenyl)hydrazine hydrochloride + +> <MDL_NO> (276) +MFCD00012927 + +> <MF> (276) +C6H7FN2 · HCl + +> <MW> (276) +162.594 + +> <NAME> (276) +2-Fluorophenylhydrazine hydrochloride + +> <PURITY> (276) +97 + +$$$$ +755273 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5100 1.4500 0.0000 F 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9400 -0.5600 0.0000 Cl 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 9 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BRAND> (277) +ALDRICH + +> <CAS_RN> (277) +202522-23-4 + +> <CAT_NO> (277) +755273 + +> <FP> (277) +226.4 + +> <FP_UOM> (277) +°F + +> <LONGNAME> (277) +2-chloro-5-fluorobenzylamine + +> <MDL_NO> (277) +MFCD06213626 + +> <MF> (277) +C7H7ClFN + +> <MW> (277) +159.59 + +> <NAME> (277) +2-Chloro-5-fluorobenzylamine + +> <PURITY> (277) +95 + +$$$$ +566403 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.5100 -2.0300 0.0000 F 0 0 0 0 0 0 + 0.5100 -1.0300 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5200 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4700 0.0000 C 0 0 0 0 0 0 + 0.4900 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4600 0.0000 C 0 0 0 0 0 0 + -0.3600 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2400 0.9600 0.0000 C 0 0 0 0 0 0 + -1.2300 1.9600 0.0000 O 0 0 0 0 0 0 + -2.1000 0.4700 0.0000 N 0 0 0 0 0 0 + 2.2200 0.9800 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 11 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (278) +ALDRICH + +> <CAS_RN> (278) +132980-99-5 + +> <CAT_NO> (278) +566403 + +> <LONGNAME> (278) +3,5-difluorobenzamide + +> <MDL_NO> (278) +MFCD00061138 + +> <MF> (278) +C7H5F2NO + +> <MW> (278) +157.12 + +> <NAME> (278) +3,5-Difluorobenzamide + +> <PURITY> (278) +97 + +$$$$ +469351 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 0.5200 -2.0300 0.0000 F 0 0 0 0 0 0 + 0.5100 -1.0300 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5200 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4700 0.0000 C 0 0 0 0 0 0 + 0.4900 0.9700 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4600 0.0000 C 0 0 0 0 0 0 + -0.3600 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2400 0.9600 0.0000 C 0 0 0 0 0 0 + -2.1000 0.4700 0.0000 N 0 0 0 0 0 0 + 2.2200 0.9800 0.0000 F 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 10 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (279) +°C + +> <BRAND> (279) +ALDRICH + +> <CAS_RN> (279) +90390-27-5 + +> <CAT_NO> (279) +469351 + +> <DENSITY> (279) +1.21 + +> <FP> (279) +165.2 + +> <FP_UOM> (279) +°F + +> <LONGNAME> (279) +(3,5-difluorophenyl)methanamine + +> <MDL_NO> (279) +MFCD00061244 + +> <MF> (279) +C7H7F2N + +> <MIN_BP> (279) +184 + +> <MW> (279) +143.136 + +> <NAME> (279) +3,5-Difluorobenzylamine + +> <PURITY> (279) +96 + +$$$$ +190691 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 F 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 O 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (280) +ALDRICH + +> <CAS_RN> (280) +455-37-8 + +> <CAT_NO> (280) +190691 + +> <LONGNAME> (280) +3-fluorobenzamide + +> <MDL_NO> (280) +MFCD00007983 + +> <MF> (280) +C7H6FNO + +> <MW> (280) +139.129 + +> <NAME> (280) +3-Fluorobenzamide + +> <PURITY> (280) +99 + +$$$$ +536326 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 F 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -2.2300 -0.9600 0.0000 C 0 0 0 0 0 0 + -3.1000 -0.4500 0.0000 O 0 0 0 0 0 0 + -2.2400 -1.9600 0.0000 N 0 0 0 0 0 0 + -3.1000 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (281) +ALDRICH + +> <CAS_RN> (281) +499-55-8 + +> <CAT_NO> (281) +536326 + +> <LONGNAME> (281) +3-fluorobenzohydrazide + +> <MDL_NO> (281) +MFCD00060561 + +> <MF> (281) +C7H7FN2O + +> <MW> (281) +154.144 + +> <NAME> (281) +3-Fluorobenzoic hydrazide + +> <PURITY> (281) +97 + +$$$$ +347051 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.5000 2.0400 0.0000 F 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -2.2300 -0.9600 0.0000 C 0 0 0 0 0 0 + -2.2300 -1.9600 0.0000 C 0 0 0 0 0 0 + -3.1000 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (282) +°C + +> <BRAND> (282) +ALDRICH + +> <CAS_RN> (282) +404-70-6 + +> <CAT_NO> (282) +347051 + +> <DENSITY> (282) +1.066 + +> <FP> (282) +181.4 + +> <FP_UOM> (282) +°F + +> <LONGNAME> (282) +2-(3-fluorophenyl)ethylamine + +> <MDL_NO> (282) +MFCD00075376 + +> <MF> (282) +C8H10FN + +> <MIN_BP> (282) +87 + +> <MW> (282) +139.172 + +> <NAME> (282) +3-Fluorophenethylamine + +> <PURITY> (282) +99 + +$$$$ +126896 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.5100 1.4500 0.0000 F 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (283) +ALDRICH + +> <CAS_RN> (283) +100-82-3 + +> <CAT_NO> (283) +126896 + +> <DENSITY> (283) +1.097 + +> <FP> (283) +159.8 + +> <FP_UOM> (283) +°F + +> <LONGNAME> (283) +(3-fluorophenyl)methanamine + +> <MDL_NO> (283) +MFCD00008113 + +> <MF> (283) +C7H8FN + +> <MW> (283) +125.146 + +> <NAME> (283) +3-Fluorobenzylamine + +> <PURITY> (283) +97 + +$$$$ +657921 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.5900 0.0000 F 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1400 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0900 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2800 -2.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -2.9100 0.0000 C 0 0 0 0 0 0 + 0.5800 -3.9100 0.0000 C 0 0 0 0 0 0 + 1.4400 -4.4100 0.0000 O 0 0 0 0 0 0 + -0.2900 -4.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (284) +ALDRICH + +> <CAS_RN> (284) +64379-96-0 + +> <CAT_NO> (284) +657921 + +> <LONGNAME> (284) +(2E)-3-(3-fluorophenyl)-2-propenamide + +> <MDL_NO> (284) +MFCD07784401 + +> <MF> (284) +C9H8FNO + +> <MW> (284) +165.167 + +> <NAME> (284) +3-(3-Fluorophenyl)-2-propenamide, predominantly trans + +> <PURITY> (284) +96 + +$$$$ +654825 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.0200 -0.5800 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0800 0.0000 C 0 0 0 0 0 0 + 1.1400 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2700 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5900 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0900 0.0000 C 0 0 0 0 0 0 + 0.2900 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.2700 2.4100 0.0000 N 0 0 0 0 0 0 + -0.5900 2.9100 0.0000 C 0 0 0 0 0 0 + -0.6000 3.9100 0.0000 S 0 0 0 0 0 0 + -1.4600 2.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (285) +ALDRICH + +> <CAS_RN> (285) +458-05-9 + +> <CAT_NO> (285) +654825 + +> <LONGNAME> (285) +N-(3-fluorophenyl)thiourea + +> <MDL_NO> (285) +MFCD00041167 + +> <MF> (285) +C7H7FN2S + +> <MW> (285) +170.21 + +> <NAME> (285) +(3-Fluorophenyl)thiourea + +> <PURITY> (285) +97 + +$$$$ +153974 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 4.8800 0.7200 0.0000 F 0 0 0 0 0 0 + 4.0200 0.2200 0.0000 C 0 0 0 0 0 0 + 3.1500 0.7200 0.0000 C 0 0 0 0 0 0 + 2.2900 0.2200 0.0000 C 0 0 0 0 0 0 + 2.2900 -0.7800 0.0000 C 0 0 0 0 0 0 + 3.1500 -1.2800 0.0000 C 0 0 0 0 0 0 + 4.0200 -0.7800 0.0000 C 0 0 0 0 0 0 + 1.4200 0.7200 0.0000 N 0 0 0 0 0 0 + 0.5600 0.2200 0.0000 N 0 0 0 0 0 0 + 5.8900 0.0200 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (286) +ALDRICH + +> <CAS_RN> (286) +2924-16-5 + +> <CAT_NO> (286) +153974 + +> <LONGNAME> (286) +1-(3-fluorophenyl)hydrazine hydrochloride + +> <MDL_NO> (286) +MFCD00012934 + +> <MF> (286) +C6H7FN2 · HCl + +> <MW> (286) +162.594 + +> <NAME> (286) +3-Fluorophenylhydrazine hydrochloride + +> <PURITY> (286) +97 + +$$$$ +536334 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4400 0.0000 F 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5500 0.0000 C 0 0 0 0 0 0 + -1.9500 -1.5500 0.0000 O 0 0 0 0 0 0 + -2.8100 -0.0500 0.0000 N 0 0 0 0 0 0 + -3.6800 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (287) +ALDRICH + +> <CAS_RN> (287) +456-06-4 + +> <CAT_NO> (287) +536334 + +> <LONGNAME> (287) +4-fluorobenzohydrazide + +> <MDL_NO> (287) +MFCD00060562 + +> <MF> (287) +C7H7FN2O + +> <MW> (287) +154.144 + +> <NAME> (287) +4-Fluorobenzoic hydrazide + +> <PURITY> (287) +96 + +$$$$ +684775 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 S 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (288) +ALDRICH + +> <CAS_RN> (288) +22179-72-2 + +> <CAT_NO> (288) +684775 + +> <LONGNAME> (288) +4-fluorobenzenecarbothioamide + +> <MDL_NO> (288) +MFCD01313285 + +> <MF> (288) +C7H6FNS + +> <MW> (288) +155.196 + +> <NAME> (288) +4-Fluorothiobenzamide + +> <PURITY> (288) +97 + +$$$$ +47358 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + -2.3100 2.9200 0.0000 O 0 0 0 0 0 0 + -0.5700 2.9100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (289) +ALDRICH + +> <CAS_RN> (289) +7292-73-1 + +> <CAT_NO> (289) +47358 + +> <LONGNAME> (289) +amino(4-fluorophenyl)acetic acid + +> <MDL_NO> (289) +MFCD00066444 + +> <MF> (289) +C8H8FNO2 + +> <MW> (289) +169.155 + +> <NAME> (289) +4-Fluoro-DL-alpha-phenylglycine + +> <PURITY> (289) +98 + +$$$$ +154040 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BP_UOM> (290) +°C + +> <BRAND> (290) +ALDRICH + +> <CAS_RN> (290) +403-40-7 + +> <CAT_NO> (290) +154040 + +> <DENSITY> (290) +1.059 + +> <FP> (290) +154.4 + +> <FP_UOM> (290) +°F + +> <LONGNAME> (290) +1-(4-fluorophenyl)ethanamine + +> <MDL_NO> (290) +MFCD00041323 + +> <MF> (290) +C8H10FN + +> <MIN_BP> (290) +145 + +> <MW> (290) +139.172 + +> <NAME> (290) +4-Fluoro-alpha-methylbenzylamine + +> <PURITY> (290) +96 + +$$$$ +422266 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 N 0 0 0 0 0 0 + -2.3000 2.9200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 +M END +> <BRAND> (291) +ALDRICH + +> <CAS_RN> (291) +69113-32-2 + +> <CAT_NO> (291) +422266 + +> <LONGNAME> (291) +4-fluoro-N'-hydroxybenzenecarboximidamide + +> <MDL_NO> (291) +MFCD00216571 + +> <MF> (291) +C7H7FN2O + +> <MW> (291) +154.144 + +> <NAME> (291) +4-Fluorobenzamidoxime + +> <PURITY> (291) +98 + +$$$$ +361828 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4400 0.0000 F 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 C 0 0 0 0 0 0 + -2.8100 -0.0400 0.0000 C 0 0 0 0 0 0 + -3.6800 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (292) +°C + +> <BRAND> (292) +ALDRICH + +> <CAS_RN> (292) +1583-88-6 + +> <CAT_NO> (292) +361828 + +> <DENSITY> (292) +1.061 + +> <FP> (292) +174.2 + +> <FP_UOM> (292) +°F + +> <LONGNAME> (292) +2-(4-fluorophenyl)ethylamine + +> <MAX_BP> (292) +52 + +> <MDL_NO> (292) +MFCD00134208 + +> <MF> (292) +C8H10FN + +> <MIN_BP> (292) +50 + +> <MW> (292) +139.172 + +> <NAME> (292) +4-Fluorophenethylamine + +> <PURITY> (292) +99 + +$$$$ +162493 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (293) +°C + +> <BRAND> (293) +ALDRICH + +> <CAS_RN> (293) +140-75-0 + +> <CAT_NO> (293) +162493 + +> <DENSITY> (293) +1.095 + +> <FP> (293) +150.8 + +> <FP_UOM> (293) +°F + +> <LONGNAME> (293) +(4-fluorophenyl)methanamine + +> <MDL_NO> (293) +MFCD00008120 + +> <MF> (293) +C7H8FN + +> <MIN_BP> (293) +183 + +> <MW> (293) +125.146 + +> <NAME> (293) +4-Fluorobenzylamine + +> <PURITY> (293) +97 + +$$$$ +639966 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 F 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 C 0 0 0 0 0 0 + -1.3700 -3.4600 0.0000 C 0 0 0 0 0 0 + -0.5100 -3.9600 0.0000 O 0 0 0 0 0 0 + -2.2400 -3.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (294) +ALDRICH + +> <CAS_RN> (294) +127406-78-4 + +> <CAT_NO> (294) +639966 + +> <LONGNAME> (294) +(2E)-3-(4-fluorophenyl)-2-propenamide + +> <MDL_NO> (294) +MFCD03406183 + +> <MF> (294) +C9H8FNO + +> <MW> (294) +165.167 + +> <NAME> (294) +3-(4-Fluorophenyl)-2-propenamide + +> <PURITY> (294) +97 + +$$$$ +47352 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 2 0 0 0 + -2.0100 1.7400 0.0000 H 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + -0.5700 2.9100 0.0000 O 0 0 0 0 0 0 + -2.3100 2.9200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 8 5 1 0 + 6 7 1 0 + 8 9 1 1 + 8 10 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (295) +ALDRICH + +> <CAS_RN> (295) +19883-57-9 + +> <CAT_NO> (295) +47352 + +> <LONGNAME> (295) +(2S)-amino(4-fluorophenyl)ethanoic acid + +> <MDL_NO> (295) +MFCD00213799 + +> <MF> (295) +C8H8FNO2 + +> <MW> (295) +169.155 + +> <NAME> (295) +4-Fluoro-L-alpha-phenylglycine + +> <PURITY> (295) +99 + +$$$$ +727024 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 2 0 0 0 + -2.0100 1.7400 0.0000 H 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 8 5 1 0 + 6 7 1 0 + 8 9 1 1 + 8 10 1 0 + 8 11 1 0 +M END +> <BRAND> (296) +ALDRICH + +> <CAS_RN> (296) +374898-01-8 + +> <CAT_NO> (296) +727024 + +> <LONGNAME> (296) +(1R)-1-(4-fluorophenyl)ethylamine + +> <MDL_NO> (296) +MFCD03093090 + +> <MF> (296) +C8H10FN + +> <MW> (296) +139.172 + +> <NAME> (296) +(R)-4-Fluoro-alpha-methylbenzylamine + +> <PURITY> (296) +98.5 + +$$$$ +47355 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 1 0 0 0 + -2.0100 1.7400 0.0000 H 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + -0.5700 2.9100 0.0000 O 0 0 0 0 0 0 + -2.3100 2.9200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 8 5 1 0 + 6 7 1 0 + 8 9 1 6 + 8 10 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (297) +ALDRICH + +> <CAS_RN> (297) +93939-74-3 + +> <CAT_NO> (297) +47355 + +> <LONGNAME> (297) +(2R)-amino(4-fluorophenyl)ethanoic acid + +> <MDL_NO> (297) +MFCD00042727 + +> <MF> (297) +C8H8FNO2 + +> <MW> (297) +169.155 + +> <NAME> (297) +4-Fluoro-D-alpha-phenylglycine + +> <PURITY> (297) +99 + +$$$$ +727113 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 F 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 1 0 0 0 + -2.0100 1.7400 0.0000 H 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 8 5 1 0 + 6 7 1 0 + 8 9 1 6 + 8 10 1 0 + 8 11 1 0 +M END +> <BRAND> (298) +ALDRICH + +> <CAS_RN> (298) +66399-30-2 + +> <CAT_NO> (298) +727113 + +> <LONGNAME> (298) +(S)-1-(4-fluorophenyl)ethan-1-amine + +> <MDL_NO> (298) +MFCD03092999 + +> <MF> (298) +C8H10FN + +> <MW> (298) +139.172 + +> <NAME> (298) +(S)-4-Fluoro-alpha-methylbenzylamine + +> <PURITY> (298) +99 + +$$$$ +632945 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.6100 0.0000 F 0 0 0 0 0 0 + -1.1500 0.1000 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4400 -1.4200 0.0000 N 0 0 0 0 0 0 + 1.4300 -2.4200 0.0000 C 0 0 0 0 0 0 + 2.3000 -2.9300 0.0000 S 0 0 0 0 0 0 + 0.5600 -2.9200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (299) +ALDRICH + +> <CAS_RN> (299) +459-05-2 + +> <CAT_NO> (299) +632945 + +> <LONGNAME> (299) +N-(4-fluorophenyl)thiourea + +> <MDL_NO> (299) +MFCD00041180 + +> <MF> (299) +C7H7FN2S + +> <MW> (299) +170.21 + +> <NAME> (299) +(4-Fluorophenyl)thiourea + +> <PURITY> (299) +97 + +$$$$ +F14203 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 1.5200 4.7800 0.0000 F 0 0 0 0 0 0 + 1.5100 3.7800 0.0000 C 0 0 0 0 0 0 + 0.6400 3.2800 0.0000 C 0 0 0 0 0 0 + 0.6300 2.2800 0.0000 C 0 0 0 0 0 0 + 1.4900 1.7800 0.0000 C 0 0 0 0 0 0 + 2.3600 2.2700 0.0000 C 0 0 0 0 0 0 + 2.3700 3.2700 0.0000 C 0 0 0 0 0 0 + 1.4900 0.7800 0.0000 N 0 0 0 0 0 0 + 0.6300 0.2800 0.0000 N 0 0 0 0 0 0 + 2.9800 5.0800 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (300) +ALDRICH + +> <CAS_RN> (300) +823-85-8 + +> <CAT_NO> (300) +F14203 + +> <LONGNAME> (300) +1-(4-fluorophenyl)hydrazine hydrochloride + +> <MDL_NO> (300) +MFCD00012942 + +> <MF> (300) +C6H7FN2 · HCl + +> <MW> (300) +162.594 + +> <NAME> (300) +4-Fluorophenylhydrazine hydrochloride + +> <PURITY> (300) +97 + +$$$$ +805823 + 10061613032D +http://www.chemnavigator.com + 4 2 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 I 0 0 0 0 0 0 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (301) +ALDRICH + +> <CAS_RN> (301) +506-58-1 + +> <CAT_NO> (301) +805823 + +> <LONGNAME> (301) +ethanamine hydroiodide + +> <MDL_NO> (301) +MFCD22419144 + +> <MF> (301) +C2H8IN + +> <MW> (301) +172.997 + +> <NAME> (301) +Ethylammonium Iodide + +> <PURITY> (301) +98 + +$$$$ +793493 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -2.4500 -1.4100 0.0000 I 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 +M END +> <BRAND> (302) +ALDRICH + +> <CAS_RN> (302) +14965-49-2 + +> <CAT_NO> (302) +793493 + +> <LONGNAME> (302) +methanamine hydroiodide + +> <MDL_NO> (302) +MFCD28100833 + +> <MF> (302) +CH6IN + +> <MW> (302) +158.97 + +> <NAME> (302) +Methylammonium iodide + +> <PURITY> (302) +98 + +$$$$ +806048 + 10061613032D +http://www.chemnavigator.com + 4 2 0 0 0 0 0 0 0 0999 V2000 + -1.6400 -2.8500 0.0000 I 0 0 0 0 0 0 + -0.0300 0.0200 0.0000 N 0 0 0 0 0 0 + -0.0300 -0.9900 0.0000 C 0 0 0 0 0 0 + -0.8900 -1.4800 0.0000 N 0 0 0 0 0 0 + 2 3 2 0 + 3 4 1 0 +M CHG 2 1 -1 2 1 +M END +> <BRAND> (303) +ALDRICH + +> <CAT_NO> (303) +806048 + +> <LONGNAME> (303) +aminomethaniminium iodide + +> <MDL_NO> (303) +A_____806048 + +> <MF> (303) +CH5IN2 + +> <MW> (303) +171.969 + +> <NAME> (303) +Formamidinium iodide + +> <PURITY> (303) +98 + +$$$$ +A2025 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 K 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 O 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M CHG 2 1 1 10 -1 +M END +> <BRAND> (304) +SIGMA + +> <CAS_RN> (304) +14434-35-6 + +> <CAT_NO> (304) +A2025 + +> <LONGNAME> (304) +potassium 2-amino-3-carboxypropanoate + +> <MDL_NO> (304) +MFCD00063082 + +> <MF> (304) +C4H6KNO4 + +> <MW> (304) +171.194 + +> <NAME> (304) +DL-Aspartic acid potassium salt + +$$$$ +11230 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 K 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 O 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M CHG 2 1 1 11 -1 +M END +> <BRAND> (305) +SIAL + +> <CAS_RN> (305) +1115-63-5 + +> <CAT_NO> (305) +11230 + +> <LONGNAME> (305) +potassium (S)-2-amino-3-carboxypropanoate + +> <MDL_NO> (305) +MFCD00063085 + +> <MF> (305) +C4H6KNO4 + +> <MW> (305) +171.194 + +> <NAME> (305) +L-Aspartic acid potassium salt + +> <PURITY> (305) +99 + +$$$$ +186155 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 3.1500 -1.8300 0.0000 Li 0 0 0 0 0 0 + 4.0200 -2.3300 0.0000 C 0 0 0 0 0 0 + 4.8800 -2.8300 0.0000 C 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 3 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (306) +°C + +> <BRAND> (306) +ALDRICH + +> <CAS_RN> (306) +6867-30-7 + +> <CAT_NO> (306) +186155 + +> <LONGNAME> (306) +1,2-ethanediamine compound with ethynyllithium (1:1) + +> <MDL_NO> (306) +MFCD00013183 + +> <MF> (306) +C4H9LiN2 + +> <MIN_BP> (306) +110.6 + +> <MW> (306) +92.0699 + +> <NAME> (306) +Lithium acetylide, ethylenediamine complex + +> <PURITY> (306) +90 + +$$$$ +C5625 + 10061613032D +http://www.chemnavigator.com + 10 7 0 0 0 0 0 0 0 0999 V2000 + 3.8800 -2.2800 0.0000 Li 0 0 0 0 0 0 + 4.7500 -2.7800 0.0000 Li 0 0 0 0 0 0 + 1.2400 0.1400 0.0000 P 0 0 0 0 0 0 + 1.7500 1.0000 0.0000 O 0 0 0 0 0 0 + 0.3800 0.6500 0.0000 O 0 0 0 0 0 0 + 0.7400 -0.7200 0.0000 O 0 0 0 0 0 0 + 2.1000 -0.3700 0.0000 O 0 0 0 0 0 0 + 2.1000 -1.3600 0.0000 C 0 0 0 0 0 0 + 2.9600 -1.8700 0.0000 O 0 0 0 0 0 0 + 1.2300 -1.8600 0.0000 N 0 0 0 0 0 0 + 3 4 2 0 + 3 5 1 0 + 3 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M CHG 4 1 1 2 1 5 -1 6 -1 +M END +> <BRAND> (307) +SIGMA + +> <CAT_NO> (307) +C5625 + +> <MDL_NO> (307) +MFCD00038144 + +> <MF> (307) +CH2Li2NO5P + +> <MW> (307) +152.886 + +> <NAME> (307) +Lithium carbamoylphosphate dibasic hydrate + +> <PURITY> (307) +85 + +$$$$ +11270 + 10061613032D +http://www.chemnavigator.com + 11 8 0 0 0 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Mg 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 O 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 4.7600 -2.7600 0.0000 C 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M CHG 2 1 2 10 -1 +M END +> <BRAND> (308) +ALDRICH + +> <CAS_RN> (308) +215528-79-3 + +> <CAT_NO> (308) +11270 + +> <MDL_NO> (308) +A______11270 + +> <MF> (308) +C8H12MgN2O8 · 4H2O + +> <MW> (308) +172.444 + +> <NAME> (308) +DL-Aspartic acid magnesium salt tetrahydrate + +> <PURITY> (308) +98 + +$$$$ +27890 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (309) +SIAL + +> <CAS_RN> (309) +57-00-1 + +> <CAT_NO> (309) +27890 + +> <LONGNAME> (309) +[[amino(imino)methyl](methyl)amino]acetic acid + +> <MDL_NO> (309) +MFCD00004282 + +> <MF> (309) +C4H9N3O2 + +> <MW> (309) +131.134 + +> <NAME> (309) +Creatine + +> <PURITY> (309) +99 + +$$$$ +C3630 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 2.3100 -1.0100 0.0000 N 0 0 0 0 0 0 + 1.4400 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.4400 0.4900 0.0000 C 0 0 0 0 0 0 + 0.5800 1.0000 0.0000 O 0 0 0 0 0 0 + 2.3100 1.0000 0.0000 O 0 0 0 0 0 0 + 3.1800 -0.5100 0.0000 C 0 0 0 0 0 0 + 2.3100 -2.0100 0.0000 C 0 0 0 0 0 0 + 3.1700 -2.5100 0.0000 N 0 0 0 0 0 0 + 1.4400 -2.5000 0.0000 N 0 0 0 0 0 0 + 4.3300 -2.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (310) +SIGMA + +> <CAS_RN> (310) +6020-87-7 + +> <CAT_NO> (310) +C3630 + +> <LONGNAME> (310) +[[amino(imino)methyl](methyl)amino]acetic acid hydrate + +> <MDL_NO> (310) +MFCD00071582 + +> <MF> (310) +C4H9N3O2 · H2O + +> <MW> (310) +149.15 + +> <NAME> (310) +Creatine monohydrate + +> <PURITY> (310) +98 + +$$$$ +C0780 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (311) +SIGMA + +> <CAS_RN> (311) +57-00-1 + +> <CAT_NO> (311) +C0780 + +> <LONGNAME> (311) +[[amino(imino)methyl](methyl)amino]acetic acid + +> <MDL_NO> (311) +MFCD00004282 + +> <MF> (311) +C4H9N3O2 + +> <MW> (311) +131.134 + +> <NAME> (311) +Creatine + +$$$$ +G3127 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (312) +SIGMA + +> <CAS_RN> (312) +29816-01-1 + +> <CAT_NO> (312) +G3127 + +> <LONGNAME> (312) +[(aminoacetyl)(methyl)amino]acetic acid + +> <MDL_NO> (312) +MFCD00038193 + +> <MF> (312) +C5H10N2O3 + +> <MW> (312) +146.146 + +> <NAME> (312) +Gly-Sar + +$$$$ +227412 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 1.5000 0.8600 0.0000 N 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0100 1.7300 0.0000 C 0 0 0 0 0 0 + 2.5000 0.8600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 1 9 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 7 1 0 + 4 5 1 0 +M END +> <BP_UOM> (313) +°C + +> <BRAND> (313) +ALDRICH + +> <CAS_RN> (313) +53369-71-4 + +> <CAT_NO> (313) +227412 + +> <DENSITY> (313) +0.818 + +> <FP> (313) +96.8 + +> <FP_UOM> (313) +°F + +> <LONGNAME> (313) +N~1~,N~1~,2,2-tetramethyl-1,3-propanediamine + +> <MAX_BP> (313) +158 + +> <MDL_NO> (313) +MFCD00044018 + +> <MF> (313) +C7H18N2 + +> <MIN_BP> (313) +155 + +> <MW> (313) +130.233 + +> <NAME> (313) +N,N,2,2-Tetramethyl-1,3-propanediamine + +> <PURITY> (313) +97 + +$$$$ +588180 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BP_UOM> (314) +°C + +> <BRAND> (314) +ALDRICH + +> <CAS_RN> (314) +108-15-6 + +> <CAT_NO> (314) +588180 + +> <DENSITY> (314) +0.792 + +> <FP> (314) +95 + +> <FP_UOM> (314) +°F + +> <LONGNAME> (314) +N~1~,N~1~-dimethyl-1,2-propanediamine + +> <MDL_NO> (314) +MFCD00014812 + +> <MF> (314) +C5H14N2 + +> <MIN_BP> (314) +113 + +> <MW> (314) +102.18 + +> <NAME> (314) +1-Dimethylamino-2-propylamine + +> <PURITY> (314) +98 + +$$$$ +A48806 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.4900 0.0000 N 0 0 0 0 0 0 + -3.4600 1.0100 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (315) +ALDRICH + +> <CAS_RN> (315) +140-80-7 + +> <CAT_NO> (315) +A48806 + +> <DENSITY> (315) +0.817 + +> <FP> (315) +154.4 + +> <FP_UOM> (315) +°F + +> <LONGNAME> (315) +N~1~,N~1~-diethyl-1,4-pentanediamine + +> <MDL_NO> (315) +MFCD00008091 + +> <MF> (315) +C9H22N2 + +> <MW> (315) +158.287 + +> <NAME> (315) +2-Amino-5-diethylaminopentane + +> <PURITY> (315) +97 + +$$$$ +188441 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (316) +°C + +> <BRAND> (316) +ALDRICH + +> <CAS_RN> (316) +105-83-9 + +> <CAT_NO> (316) +188441 + +> <DENSITY> (316) +0.901 + +> <FP> (316) +217.4 + +> <FP_UOM> (316) +°F + +> <LONGNAME> (316) +N~1~-(3-aminopropyl)-N~1~-methyl-1,3-propanediamine + +> <MAX_BP> (316) +112 + +> <MDL_NO> (316) +MFCD00008217 + +> <MF> (316) +C7H19N3 + +> <MIN_BP> (316) +110 + +> <MW> (316) +145.248 + +> <NAME> (316) +3,3'-Diamino-N-methyldipropylamine + +> <PURITY> (316) +96 + +$$$$ +549975 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (317) +°C + +> <BRAND> (317) +ALDRICH + +> <CAS_RN> (317) +104-78-9 + +> <CAT_NO> (317) +549975 + +> <DENSITY> (317) +0.826 + +> <FP> (317) +125.6 + +> <FP_UOM> (317) +°F + +> <LONGNAME> (317) +N~1~,N~1~-diethyl-1,3-propanediamine + +> <MDL_NO> (317) +MFCD00008218 + +> <MF> (317) +C7H18N2 + +> <MIN_BP> (317) +159 + +> <MW> (317) +130.233 + +> <NAME> (317) +3-(Diethylamino)propylamine + +> <PURITY> (317) +99 + +$$$$ +D145009 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (318) +°C + +> <BRAND> (318) +ALDRICH + +> <CAS_RN> (318) +109-55-7 + +> <CAT_NO> (318) +D145009 + +> <DENSITY> (318) +0.812 + +> <FP> (318) +89.6 + +> <FP_UOM> (318) +°F + +> <LONGNAME> (318) +N~1~,N~1~-dimethyl-1,3-propanediamine + +> <MDL_NO> (318) +MFCD00008216 + +> <MF> (318) +C5H14N2 + +> <MIN_BP> (318) +133 + +> <MW> (318) +102.18 + +> <NAME> (318) +3-(Dimethylamino)-1-propylamine + +> <PURITY> (318) +99 + +$$$$ +550019 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -1.7400 -4.0000 0.0000 C 0 0 0 0 0 0 + -2.6100 -4.4900 0.0000 C 0 0 0 0 0 0 + -2.6100 -5.4900 0.0000 C 0 0 0 0 0 0 + -3.4800 -5.9900 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 1 11 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (319) +°C + +> <BRAND> (319) +ALDRICH + +> <CAS_RN> (319) +10563-29-8 + +> <CAT_NO> (319) +550019 + +> <DENSITY> (319) +0.883 + +> <FP> (319) +210.2 + +> <FP_UOM> (319) +°F + +> <LONGNAME> (319) +N~1~-(3-aminopropyl)-N~3~,N~3~-dimethyl-1,3-propanediamine + +> <MDL_NO> (319) +MFCD00082192 + +> <MF> (319) +C8H21N3 + +> <MIN_BP> (319) +220 + +> <MW> (319) +159.275 + +> <NAME> (319) +N,N-Dimethyldipropylenetriamine + +> <PURITY> (319) +99 + +$$$$ +225630 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (320) +°C + +> <BRAND> (320) +ALDRICH + +> <CAS_RN> (320) +4097-89-6 + +> <CAT_NO> (320) +225630 + +> <DENSITY> (320) +0.976 + +> <FP> (320) +235.4 + +> <FP_UOM> (320) +°F + +> <LONGNAME> (320) +N~1~,N~1~-bis(2-aminoethyl)-1,2-ethanediamine + +> <MDL_NO> (320) +MFCD00008177 + +> <MF> (320) +C6H18N4 + +> <MIN_BP> (320) +114 + +> <MW> (320) +146.236 + +> <NAME> (320) +Tris(2-aminoethyl)amine + +> <PURITY> (320) +96 + +$$$$ +112720 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (321) +°C + +> <BRAND> (321) +ALDRICH + +> <CAS_RN> (321) +100-36-7 + +> <CAT_NO> (321) +112720 + +> <DENSITY> (321) +0.827 + +> <FP> (321) +89.6 + +> <FP_UOM> (321) +°F + +> <LONGNAME> (321) +N~1~,N~1~-diethyl-1,2-ethanediamine + +> <MAX_BP> (321) +147 + +> <MDL_NO> (321) +MFCD00008176 + +> <MF> (321) +C6H16N2 + +> <MIN_BP> (321) +145 + +> <MW> (321) +116.206 + +> <NAME> (321) +N,N-Diethylethylenediamine + +> <PURITY> (321) +99 + +$$$$ +15567 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + 0.8600 -2.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -4.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -4.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 +M END +> <BRAND> (322) +ALDRICH + +> <CAS_RN> (322) +121492-06-6 + +> <CAT_NO> (322) +15567 + +> <DENSITY> (322) +0.975 + +> <FP_UOM> (322) +°F + +> <LONGNAME> (322) +tert-butyl 2-aminoethyl(methyl)carbamate + +> <MDL_NO> (322) +MFCD01317789 + +> <MF> (322) +C8H18N2O2 + +> <MW> (322) +174.243 + +> <NAME> (322) +N-Boc-N-methylethylenediamine + +> <PURITY> (322) +97 + +$$$$ +39030 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (323) +°C + +> <BRAND> (323) +ALDRICH + +> <CAS_RN> (323) +108-00-9 + +> <CAT_NO> (323) +39030 + +> <DENSITY> (323) +0.807 + +> <FP> (323) +51.8 + +> <FP_UOM> (323) +°F + +> <LONGNAME> (323) +N~1~,N~1~-dimethyl-1,2-ethanediamine + +> <MAX_BP> (323) +106 + +> <MDL_NO> (323) +MFCD00008175 + +> <MF> (323) +C4H12N2 + +> <MIN_BP> (323) +104 + +> <MW> (323) +88.1527 + +> <NAME> (323) +N,N-Dimethylethylenediamine + +> <PURITY> (323) +98 + +$$$$ +518832 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 C 0 0 0 0 0 0 + -1.7400 -4.0000 0.0000 C 0 0 0 0 0 0 + -2.6100 -4.4900 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BP_UOM> (324) +°C + +> <BRAND> (324) +ALDRICH + +> <CAS_RN> (324) +24426-16-2 + +> <CAT_NO> (324) +518832 + +> <DENSITY> (324) +0.865 + +> <FP> (324) +203 + +> <FP_UOM> (324) +°F + +> <LONGNAME> (324) +N~1~-(2-aminoethyl)-N~2~,N~2~-diethyl-1,2-ethanediamine + +> <MAX_BP> (324) +230 + +> <MDL_NO> (324) +MFCD00037060 + +> <MF> (324) +C8H21N3 + +> <MIN_BP> (324) +225 + +> <MW> (324) +159.275 + +> <NAME> (324) +N,N-Diethyldiethylenetriamine + +> <PURITY> (324) +98 + +$$$$ +259454 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 6 1 0 + 2 3 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (325) +ALDRICH + +> <CAS_RN> (325) +634-95-7 + +> <CAT_NO> (325) +259454 + +> <LONGNAME> (325) +N,N-diethylurea + +> <MDL_NO> (325) +MFCD00007960 + +> <MF> (325) +C5H12N2O + +> <MW> (325) +116.163 + +> <NAME> (325) +1,1-Diethylurea + +> <PURITY> (325) +97 + +$$$$ +261394 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (326) +ALDRICH + +> <CAS_RN> (326) +598-94-7 + +> <CAT_NO> (326) +261394 + +> <LONGNAME> (326) +N,N-dimethylurea + +> <MDL_NO> (326) +MFCD00007959 + +> <MF> (326) +C3H8N2O + +> <MW> (326) +88.1093 + +> <NAME> (326) +1,1-Dimethylurea + +> <PURITY> (326) +99 + +$$$$ +N3385 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 6 1 0 + 2 3 2 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (327) +SIGMA + +> <CAS_RN> (327) +759-73-9 + +> <CAT_NO> (327) +N3385 + +> <LONGNAME> (327) +1-(aminocarbonyl)-1-ethyl-2-oxohydrazine + +> <MDL_NO> (327) +MFCD00053635 + +> <MF> (327) +C3H7N3O2 + +> <MW> (327) +117.107 + +> <NAME> (327) +N-Nitroso-N-ethylurea + +$$$$ +N1517 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 5 1 0 + 2 3 2 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (328) +SIGMA + +> <CAS_RN> (328) +684-93-5 + +> <CAT_NO> (328) +N1517 + +> <LONGNAME> (328) +1-(aminocarbonyl)-1-methyl-2-oxohydrazine + +> <MDL_NO> (328) +MFCD00014794 + +> <MF> (328) +C2H5N3O2 + +> <MW> (328) +103.081 + +> <NAME> (328) +N-Nitroso-N-methylurea + +$$$$ +699101 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.8600 -2.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 + 1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 +M END +> <BRAND> (329) +ALDRICH + +> <CAS_RN> (329) +21075-83-2 + +> <CAT_NO> (329) +699101 + +> <DENSITY> (329) +0.985 + +> <FP> (329) +159.8 + +> <FP_UOM> (329) +°F + +> <LONGNAME> (329) +tert-butyl 1-methylhydrazinecarboxylate + +> <MDL_NO> (329) +MFCD05669700 + +> <MF> (329) +C6H14N2O2 + +> <MW> (329) +146.189 + +> <NAME> (329) +1-Boc-1-methylhydrazine + +> <PURITY> (329) +97 + +$$$$ +D161608 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 +M END +> <BP_UOM> (330) +°C + +> <BRAND> (330) +ALDRICH + +> <CAS_RN> (330) +57-14-7 + +> <CAT_NO> (330) +D161608 + +> <DENSITY> (330) +0.79 + +> <FP> (330) +14 + +> <FP_UOM> (330) +°F + +> <LONGNAME> (330) +1,1-dimethylhydrazine + +> <MAX_BP> (330) +62 + +> <MDL_NO> (330) +MFCD00007628 + +> <MF> (330) +C2H8N2 + +> <MIN_BP> (330) +60 + +> <MW> (330) +60.0989 + +> <NAME> (330) +N,N-Dimethylhydrazine + +> <PURITY> (330) +98 + +$$$$ +170267 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -2.0400 0.0000 N 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BP_UOM> (331) +°C + +> <BRAND> (331) +ALDRICH + +> <CAS_RN> (331) +618-40-6 + +> <CAT_NO> (331) +170267 + +> <DENSITY> (331) +1.038 + +> <FP> (331) +197.6 + +> <FP_UOM> (331) +°F + +> <LONGNAME> (331) +1-methyl-1-phenylhydrazine + +> <MAX_BP> (331) +55 + +> <MDL_NO> (331) +MFCD00007627 + +> <MF> (331) +C7H10N2 + +> <MIN_BP> (331) +54 + +> <MW> (331) +122.17 + +> <NAME> (331) +1-Methyl-1-phenylhydrazine + +> <PURITY> (331) +97 + +$$$$ +D0778 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + -0.8600 1.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 N 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 O 0 0 0 0 0 0 + 2.5900 -2.5100 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (332) +SIGMA + +> <CAS_RN> (332) +71629-86-2 + +> <CAT_NO> (332) +D0778 + +> <LONGNAME> (332) +(2R)-2-amino-6-diazo-5-oxohexanoic acid + +> <MDL_NO> (332) +MFCD00063114 + +> <MF> (332) +C6H9N3O3 + +> <MW> (332) +173.172 + +> <NAME> (332) +6-Diazo-5-oxo-D-norleucine + +$$$$ +D76609 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 3 0 +M END +> <BRAND> (333) +ALDRICH + +> <CAS_RN> (333) +461-58-5 + +> <CAT_NO> (333) +D76609 + +> <LONGNAME> (333) +N-cyanoguanidine + +> <MDL_NO> (333) +MFCD00008066 + +> <MF> (333) +C2H4N4 + +> <MW> (333) +84.0806 + +> <NAME> (333) +Dicyandiamide + +> <PURITY> (333) +99 + +$$$$ +376566 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 + 1.7300 0.9900 0.0000 O 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (334) +ALDRICH + +> <CAS_RN> (334) +5699-40-1 + +> <CAT_NO> (334) +376566 + +> <LONGNAME> (334) +N-acetylguanidine + +> <MDL_NO> (334) +MFCD00075615 + +> <MF> (334) +C3H7N3O + +> <MW> (334) +101.108 + +> <NAME> (334) +1-Acetylguanidine + +> <PURITY> (334) +98 + +$$$$ +C88807 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -0.9900 0.0000 N 0 0 0 0 0 0 + -2.6100 -0.4900 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 O 0 0 0 0 0 0 + -3.4700 -0.9800 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 3 0 +M END +> <BRAND> (335) +ALDRICH + +> <CAS_RN> (335) +1448-98-2 + +> <CAT_NO> (335) +C88807 + +> <LONGNAME> (335) +N-(cyanoacetyl)urea + +> <MDL_NO> (335) +MFCD00007947 + +> <MF> (335) +C4H5N3O2 + +> <MW> (335) +127.103 + +> <NAME> (335) +Cyanoacetylurea + +> <PURITY> (335) +97 + +$$$$ +15270 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 + 1.7300 0.9900 0.0000 O 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (336) +ALDRICH + +> <CAS_RN> (336) +108-19-0 + +> <CAT_NO> (336) +15270 + +> <LONGNAME> (336) +dicarbonimidic diamide + +> <MDL_NO> (336) +MFCD00007946 + +> <MF> (336) +C2H5N3O2 + +> <MW> (336) +103.081 + +> <NAME> (336) +Biuret + +> <PURITY> (336) +98 + +$$$$ +C4000 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8600 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 + 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0100 0.0000 O 0 0 0 0 0 0 + -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 0.9900 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (337) +SIGMA + +> <CAS_RN> (337) +38605-63-9 + +> <CAT_NO> (337) +C4000 + +> <LONGNAME> (337) +N-(aminocarbonyl)-2-methylalanine + +> <MDL_NO> (337) +MFCD00057649 + +> <MF> (337) +C5H10N2O3 + +> <MW> (337) +146.146 + +> <NAME> (337) +N-Carbamyl-alpha-aminoisobutyric acid + +$$$$ +19939 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8600 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 + 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 0.9900 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (338) +ALDRICH + +> <CAS_RN> (338) +1118-12-3 + +> <CAT_NO> (338) +19939 + +> <LONGNAME> (338) +N-(tert-butyl)urea + +> <MDL_NO> (338) +MFCD00025448 + +> <MF> (338) +C5H12N2O + +> <MW> (338) +116.163 + +> <NAME> (338) +N-tert-Butylurea + +> <PURITY> (338) +97 + +$$$$ +C3875 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0100 0.0000 O 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 0.9900 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (339) +SIGMA + +> <CAS_RN> (339) +55512-98-6 + +> <CAT_NO> (339) +C3875 + +> <LONGNAME> (339) +2-[(aminocarbonyl)amino]butanoic acid + +> <MDL_NO> (339) +MFCD00057650 + +> <MF> (339) +C5H10N2O3 + +> <MW> (339) +146.146 + +> <NAME> (339) +N-Carbamyl-DL-alpha-amino-n-butyric acid + +$$$$ +G3252 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 1.4900 0.0000 O 0 0 0 0 0 0 + 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0100 0.0000 O 0 0 0 0 0 0 + -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (340) +SIGMA + +> <CAS_RN> (340) +7361-43-5 + +> <CAT_NO> (340) +G3252 + +> <LONGNAME> (340) +(2S)-2-[(aminoacetyl)amino]-3-hydroxypropanoic acid + +> <MDL_NO> (340) +MFCD00065108 + +> <MF> (340) +C5H10N2O4 + +> <MW> (340) +162.145 + +> <NAME> (340) +Gly-Ser + +$$$$ +850942 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 +M END +> <BRAND> (341) +ALDRICH + +> <CAS_RN> (341) +2867-20-1 + +> <CAT_NO> (341) +850942 + +> <LONGNAME> (341) +N-(2-aminopropanoyl)alanine + +> <MDL_NO> (341) +MFCD00064407 + +> <MF> (341) +C6H12N2O3 + +> <MW> (341) +160.173 + +> <NAME> (341) +DL-Ala-DL-Ala + +> <PURITY> (341) +98 + +$$$$ +A9252 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0100 0.0000 O 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 0.9900 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BRAND> (342) +SIGMA + +> <CAS_RN> (342) +34322-87-7 + +> <CAT_NO> (342) +A9252 + +> <LONGNAME> (342) +(2S)-2-[(3-aminopropanoyl)amino]propanoic acid + +> <MDL_NO> (342) +MFCD00025610 + +> <MF> (342) +C6H12N2O3 + +> <MW> (342) +160.173 + +> <NAME> (342) +beta-Ala-Ala + +$$$$ +305545 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (343) +°C + +> <BRAND> (343) +ALDRICH + +> <CAS_RN> (343) +3360-16-5 + +> <CAT_NO> (343) +305545 + +> <DENSITY> (343) +0.83 + +> <FP> (343) +129.2 + +> <FP_UOM> (343) +°F + +> <LONGNAME> (343) +N~1~-isopropyl-1,3-propanediamine + +> <MDL_NO> (343) +MFCD00008208 + +> <MF> (343) +C6H16N2 + +> <MIN_BP> (343) +162 + +> <MW> (343) +116.206 + +> <NAME> (343) +N-Isopropyl-1,3-propanediamine + +> <PURITY> (343) +95 + +$$$$ +I22102 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (344) +ALDRICH + +> <CAS_RN> (344) +19522-67-9 + +> <CAT_NO> (344) +I22102 + +> <DENSITY> (344) +0.819 + +> <FP> (344) +42.8 + +> <FP_UOM> (344) +°F + +> <LONGNAME> (344) +N~1~-isopropyl-1,2-ethanediamine + +> <MDL_NO> (344) +MFCD00008164 + +> <MF> (344) +C5H14N2 + +> <MW> (344) +102.18 + +> <NAME> (344) +N-Isopropylethylenediamine + +> <PURITY> (344) +98 + +$$$$ +422355 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + -4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 + -5.2000 0.0100 0.0000 C 0 0 0 0 0 0 + -6.0600 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (345) +°C + +> <BRAND> (345) +ALDRICH + +> <CAS_RN> (345) +207399-20-0 + +> <CAT_NO> (345) +422355 + +> <DENSITY> (345) +0.88 + +> <FP> (345) +75.2 + +> <FP_UOM> (345) +°F + +> <LONGNAME> (345) +N~1~-(2-aminoethyl)-N~2~-isopropyl-1,2-ethanediamine + +> <MDL_NO> (345) +MFCD00192242 + +> <MF> (345) +C7H19N3 + +> <MIN_BP> (345) +222 + +> <MW> (345) +145.248 + +> <NAME> (345) +N1-Isopropyldiethylenetriamine + +> <PURITY> (345) +75 + +$$$$ +280216 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 O 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (346) +ALDRICH + +> <CAS_RN> (346) +2620-63-5 + +> <CAT_NO> (346) +280216 + +> <LONGNAME> (346) +2-(acetylamino)acetamide + +> <MDL_NO> (346) +MFCD00008029 + +> <MF> (346) +C4H8N2O2 + +> <MW> (346) +116.12 + +> <NAME> (346) +Nalpha-Acetylglycinamide + +> <PURITY> (346) +97 + +$$$$ +G11608 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 N 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (347) +ALDRICH + +> <CAS_RN> (347) +352-97-6 + +> <CAT_NO> (347) +G11608 + +> <LONGNAME> (347) +{[amino(imino)methyl]amino}acetic acid + +> <MDL_NO> (347) +MFCD00004278 + +> <MF> (347) +C3H7N3O2 + +> <MW> (347) +117.107 + +> <NAME> (347) +Guanidineacetic acid + +> <PURITY> (347) +99 + +$$$$ +A0753 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 + -2.6000 -1.4900 0.0000 O 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.4900 0.0000 N 0 0 0 0 0 0 + -3.4600 1.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BRAND> (348) +SIGMA + +> <CAS_RN> (348) +1188-01-8 + +> <CAT_NO> (348) +A0753 + +> <LONGNAME> (348) +[(2-aminopropanoyl)amino]acetic acid + +> <MDL_NO> (348) +S______A0753 + +> <MF> (348) +C5H10N2O3 + +> <MW> (348) +146.146 + +> <NAME> (348) +DL-Ala-Gly + +$$$$ +G7801 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 + -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 + -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (349) +ALDRICH + +> <CAS_RN> (349) +556-50-3 + +> <CAT_NO> (349) +G7801 + +> <LONGNAME> (349) +[(aminoacetyl)amino]acetic acid + +> <MDL_NO> (349) +MFCD00008130 + +> <MF> (349) +C4H8N2O3 + +> <MW> (349) +132.119 + +> <NAME> (349) +Gly-Gly + +> <PURITY> (349) +98 + +$$$$ +H3379 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 O 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (350) +SIGMA + +> <CAS_RN> (350) +462-60-2 + +> <CAT_NO> (350) +H3379 + +> <LONGNAME> (350) +[(aminocarbonyl)amino]acetic acid + +> <MDL_NO> (350) +MFCD00047876 + +> <MF> (350) +C3H6N2O3 + +> <MW> (350) +118.092 + +> <NAME> (350) +Hydantoic acid + +$$$$ +74005 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 O 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (351) +SIAL + +> <CAS_RN> (351) +2905-86-4 + +> <CAT_NO> (351) +74005 + +> <LONGNAME> (351) +2-methyl-3-ureidopropanoic acid + +> <MDL_NO> (351) +MFCD16839769 + +> <MF> (351) +C5H10N2O3 + +> <MW> (351) +146.146 + +> <NAME> (351) +DL-3-Ureidoisobutyric acid + +> <PURITY> (351) +99 + +$$$$ +701343 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8600 2.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (352) +ALDRICH + +> <CAS_RN> (352) +4874-17-3 + +> <CAT_NO> (352) +701343 + +> <DENSITY> (352) +1.052 + +> <FP_UOM> (352) +°F + +> <LONGNAME> (352) +3-(methylamino)propanamide + +> <MDL_NO> (352) +MFCD10001504 + +> <MF> (352) +C4H10N2O + +> <MW> (352) +102.136 + +> <NAME> (352) +3-(Methylamino)propionamide + +> <PURITY> (352) +95 + +$$$$ +51022 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8600 2.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -1.7200 4.0000 0.0000 N 0 0 0 0 0 0 + -2.5900 2.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (353) +SIAL + +> <CAS_RN> (353) +353-09-3 + +> <CAT_NO> (353) +51022 + +> <LONGNAME> (353) +N-[amino(imino)methyl]-beta-alanine + +> <MDL_NO> (353) +MFCD00045939 + +> <MF> (353) +C4H9N3O2 + +> <MW> (353) +131.134 + +> <NAME> (353) +3-Guanidinopropionic acid + +> <PURITY> (353) +99 + +$$$$ +94295 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8600 2.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -1.7200 4.0000 0.0000 O 0 0 0 0 0 0 + -2.5900 2.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (354) +ALDRICH + +> <CAS_RN> (354) +462-88-4 + +> <CAT_NO> (354) +94295 + +> <LONGNAME> (354) +N-(aminocarbonyl)-beta-alanine + +> <MDL_NO> (354) +MFCD00043023 + +> <MF> (354) +C4H8N2O3 + +> <MW> (354) +132.119 + +> <NAME> (354) +3-Ureidopropionic acid + +> <PURITY> (354) +98 + +$$$$ +G6503 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.7300 3.0000 0.0000 N 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 N 0 0 0 0 0 0 + -3.4600 3.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (355) +SIGMA + +> <CAS_RN> (355) +463-00-3 + +> <CAT_NO> (355) +G6503 + +> <LONGNAME> (355) +4-{[amino(imino)methyl]amino}butanoic acid + +> <MDL_NO> (355) +MFCD00037314 + +> <MF> (355) +C5H11N3O2 + +> <MW> (355) +145.161 + +> <NAME> (355) +4-Guanidinobutyric acid + +> <PURITY> (355) +98 + +$$$$ +11020 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 2.5900 -3.5000 0.0000 C 0 0 0 0 0 0 + 2.5900 -4.5000 0.0000 N 0 0 0 0 0 0 + 3.4600 -3.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (356) +ALDRICH + +> <CAS_RN> (356) +7200-25-1 + +> <CAT_NO> (356) +11020 + +> <LONGNAME> (356) +arginine + +> <MDL_NO> (356) +MFCD00063117 + +> <MF> (356) +C6H14N4O2 + +> <MW> (356) +174.203 + +> <NAME> (356) +DL-Arginine + +> <PURITY> (356) +97 + +$$$$ +F9376 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + 2.5900 -3.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 2.5900 -4.5000 0.0000 C 0 0 0 0 0 0 + 3.4500 -5.0100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 11 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 +M END +> <BRAND> (357) +SIGMA + +> <CAS_RN> (357) +1190-48-3 + +> <CAT_NO> (357) +F9376 + +> <LONGNAME> (357) +(2S)-2-amino-6-(formylamino)hexanoic acid + +> <MDL_NO> (357) +MFCD00037362 + +> <MF> (357) +C7H14N2O3 + +> <MW> (357) +174.2 + +> <NAME> (357) +Nepsilon-Formyl-L-lysine + +$$$$ +55572 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + -2.6100 -4.4900 0.0000 N 0 0 0 0 0 0 + -1.7400 -4.0000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -2.6100 -5.4900 0.0000 C 0 0 0 0 0 0 + -1.7400 -6.0000 0.0000 N 0 0 0 0 0 0 + -3.4800 -5.9900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (358) +ALDRICH + +> <CAS_RN> (358) +6659-35-4 + +> <CAT_NO> (358) +55572 + +> <LONGNAME> (358) +6-{[amino(imino)methyl]amino}hexanoic acid + +> <MDL_NO> (358) +MFCD00127891 + +> <MF> (358) +C7H15N3O2 + +> <MW> (358) +173.215 + +> <NAME> (358) +6-Guanidinohexanoic acid + +> <PURITY> (358) +98 + +$$$$ +B103004 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 4.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (359) +ALDRICH + +> <CAS_RN> (359) +592-31-4 + +> <CAT_NO> (359) +B103004 + +> <LONGNAME> (359) +N-butylurea + +> <MDL_NO> (359) +MFCD00007956 + +> <MF> (359) +C5H12N2O + +> <MW> (359) +116.163 + +> <NAME> (359) +N-Butylurea + +> <PURITY> (359) +99 + +$$$$ +15408 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 1.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 1.5100 0.0000 C 0 0 0 0 0 0 + -5.2000 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 +M END +> <BP_UOM> (360) +°C + +> <BRAND> (360) +ALDRICH + +> <CAS_RN> (360) +75178-96-0 + +> <CAT_NO> (360) +15408 + +> <DENSITY> (360) +0.998 + +> <FP> (360) +228.2 + +> <FP_UOM> (360) +°F + +> <LONGNAME> (360) +tert-butyl 3-aminopropylcarbamate + +> <MDL_NO> (360) +MFCD00210021 + +> <MF> (360) +C8H18N2O2 + +> <MIN_BP> (360) +203 + +> <MW> (360) +174.243 + +> <NAME> (360) +N-Boc-1,3-propanediamine + +> <PURITY> (360) +97 + +$$$$ +05292 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (361) +SIAL + +> <CAS_RN> (361) +124-20-9 + +> <CAT_NO> (361) +05292 + +> <LONGNAME> (361) +N~1~-(3-aminopropyl)-1,4-butanediamine + +> <MDL_NO> (361) +MFCD00008229 + +> <MW> (361) +145.248 + +> <NAME> (361) +Spermidine 0.1 M solution + +$$$$ +I1006 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (362) +°C + +> <BRAND> (362) +ALDRICH + +> <CAS_RN> (362) +56-18-8 + +> <CAT_NO> (362) +I1006 + +> <DENSITY> (362) +0.938 + +> <FP> (362) +242.6 + +> <FP_UOM> (362) +°F + +> <LONGNAME> (362) +N~1~-(3-aminopropyl)-1,3-propanediamine + +> <MDL_NO> (362) +MFCD00008214 + +> <MF> (362) +C6H17N3 + +> <MIN_BP> (362) +151 + +> <MW> (362) +131.221 + +> <NAME> (362) +Bis(3-aminopropyl)amine + +> <PURITY> (362) +98 + +$$$$ +308153 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (363) +°C + +> <BRAND> (363) +ALDRICH + +> <CAS_RN> (363) +23764-31-0 + +> <CAT_NO> (363) +308153 + +> <DENSITY> (363) +0.841 + +> <FP> (363) +129.2 + +> <FP_UOM> (363) +°F + +> <LONGNAME> (363) +N~1~-propyl-1,3-propanediamine + +> <MDL_NO> (363) +MFCD00008212 + +> <MF> (363) +C6H16N2 + +> <MIN_BP> (363) +169 + +> <MW> (363) +116.206 + +> <NAME> (363) +N-Propyl-1,3-propanediamine + +> <PURITY> (363) +99 + +$$$$ +127027 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (364) +°C + +> <BRAND> (364) +ALDRICH + +> <CAS_RN> (364) +6291-84-5 + +> <CAT_NO> (364) +127027 + +> <DENSITY> (364) +0.844 + +> <FP> (364) +104 + +> <FP_UOM> (364) +°F + +> <LONGNAME> (364) +N~1~-methyl-1,3-propanediamine + +> <MAX_BP> (364) +141 + +> <MDL_NO> (364) +MFCD00008209 + +> <MF> (364) +C4H12N2 + +> <MIN_BP> (364) +139 + +> <MW> (364) +88.1527 + +> <NAME> (364) +N-Methyl-1,3-diaminopropane + +> <PURITY> (364) +98 + +$$$$ +397261 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BP_UOM> (365) +°C + +> <BRAND> (365) +ALDRICH + +> <CAS_RN> (365) +1001-53-2 + +> <CAT_NO> (365) +397261 + +> <DENSITY> (365) +1.066 + +> <FP_UOM> (365) +°F + +> <LONGNAME> (365) +N-(2-aminoethyl)acetamide + +> <MDL_NO> (365) +MFCD00008163 + +> <MF> (365) +C4H10N2O + +> <MIN_BP> (365) +128 + +> <MW> (365) +102.136 + +> <NAME> (365) +N-(2-Aminoethyl)acetamide + +> <PURITY> (365) +90 + +$$$$ +15369 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -1.0000 0.0000 N 0 0 0 0 0 0 + -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 + -2.6100 -2.5000 0.0000 C 0 0 0 0 0 0 + -3.4700 -2.9900 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 +M END +> <BP_UOM> (366) +°C + +> <BRAND> (366) +ALDRICH + +> <CAS_RN> (366) +57260-73-8 + +> <CAT_NO> (366) +15369 + +> <DENSITY> (366) +1.012 + +> <FP> (366) +235.4 + +> <FP_UOM> (366) +°F + +> <LONGNAME> (366) +tert-butyl 2-aminoethylcarbamate + +> <MAX_BP> (366) +80 + +> <MDL_NO> (366) +MFCD00191871 + +> <MF> (366) +C7H16N2O2 + +> <MIN_BP> (366) +72 + +> <MW> (366) +160.216 + +> <NAME> (366) +N-Boc-ethylenediamine + +> <PURITY> (366) +98 + +$$$$ +480592 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (367) +°C + +> <BRAND> (367) +ALDRICH + +> <CAS_RN> (367) +19522-69-1 + +> <CAT_NO> (367) +480592 + +> <DENSITY> (367) +0.836 + +> <FP> (367) +138.2 + +> <FP_UOM> (367) +°F + +> <LONGNAME> (367) +N~1~-butyl-1,2-ethanediamine + +> <MAX_BP> (367) +172 + +> <MDL_NO> (367) +MFCD00025602 + +> <MF> (367) +C6H16N2 + +> <MIN_BP> (367) +171 + +> <MW> (367) +116.206 + +> <NAME> (367) +N-Butylethylenediamine + +> <PURITY> (367) +97 + +$$$$ +127159 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (368) +ALDRICH + +> <CAS_RN> (368) +13531-52-7 + +> <CAT_NO> (368) +127159 + +> <DENSITY> (368) +0.928 + +> <FP> (368) +204.8 + +> <FP_UOM> (368) +°F + +> <LONGNAME> (368) +N~1~-(2-aminoethyl)-1,3-propanediamine + +> <MDL_NO> (368) +MFCD00008211 + +> <MF> (368) +C5H15N3 + +> <MW> (368) +117.194 + +> <NAME> (368) +N-(2-Aminoethyl)-1,3-propanediamine + +> <PURITY> (368) +97 + +$$$$ +333131 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 N 0 0 0 0 0 0 + 1.7400 4.0000 0.0000 C 0 0 0 0 0 0 + 2.6100 4.4900 0.0000 C 0 0 0 0 0 0 + 2.6100 5.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (369) +°C + +> <BRAND> (369) +ALDRICH + +> <CAS_RN> (369) +4741-99-5 + +> <CAT_NO> (369) +333131 + +> <DENSITY> (369) +0.96 + +> <FP> (369) +230 + +> <FP_UOM> (369) +°F + +> <LONGNAME> (369) +N~1~,N~3~-bis(2-aminoethyl)-1,3-propanediamine + +> <MAX_BP> (369) +145 + +> <MDL_NO> (369) +MFCD00008174 + +> <MF> (369) +C7H20N4 + +> <MIN_BP> (369) +142 + +> <MW> (369) +160.263 + +> <NAME> (369) +N,N'-Bis(2-aminoethyl)-1,3-propanediamine + +> <PURITY> (369) +97 + +$$$$ +308145 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (370) +°C + +> <BRAND> (370) +ALDRICH + +> <CAS_RN> (370) +111-39-7 + +> <CAT_NO> (370) +308145 + +> <DENSITY> (370) +0.829 + +> <FP> (370) +113 + +> <FP_UOM> (370) +°F + +> <LONGNAME> (370) +N~1~-propyl-1,2-ethanediamine + +> <MAX_BP> (370) +150 + +> <MDL_NO> (370) +MFCD00008172 + +> <MF> (370) +C5H14N2 + +> <MIN_BP> (370) +147 + +> <MW> (370) +102.18 + +> <NAME> (370) +N-Propylethylenediamine + +> <PURITY> (370) +97 + +$$$$ +D93856 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (371) +°C + +> <BRAND> (371) +SIAL + +> <CAS_RN> (371) +111-40-0 + +> <CAT_NO> (371) +D93856 + +> <DENSITY> (371) +0.955 + +> <FP> (371) +215.6 + +> <FP_UOM> (371) +°F + +> <LONGNAME> (371) +N~1~-(2-aminoethyl)-1,2-ethanediamine + +> <MAX_BP> (371) +209 + +> <MDL_NO> (371) +MFCD00008171 + +> <MF> (371) +C4H13N3 + +> <MIN_BP> (371) +199 + +> <MW> (371) +103.167 + +> <NAME> (371) +Diethylenetriamine + +> <PURITY> (371) +99 + +$$$$ +127582 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (372) +°C + +> <BRAND> (372) +ALDRICH + +> <CAS_RN> (372) +111-41-1 + +> <CAT_NO> (372) +127582 + +> <DENSITY> (372) +1.03 + +> <FP> (372) +291.2 + +> <FP_UOM> (372) +°F + +> <LONGNAME> (372) +2-[(2-aminoethyl)amino]ethanol + +> <MAX_BP> (372) +240 + +> <MDL_NO> (372) +MFCD00008170 + +> <MF> (372) +C4H12N2O + +> <MIN_BP> (372) +238 + +> <MW> (372) +104.152 + +> <NAME> (372) +N-(2-Hydroxyethyl)ethylenediamine + +> <PURITY> (372) +99 + +$$$$ +127000 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BP_UOM> (373) +°C + +> <BRAND> (373) +ALDRICH + +> <CAS_RN> (373) +110-72-5 + +> <CAT_NO> (373) +127000 + +> <DENSITY> (373) +0.837 + +> <FP> (373) +50 + +> <FP_UOM> (373) +°F + +> <LONGNAME> (373) +N~1~-ethyl-1,2-ethanediamine + +> <MAX_BP> (373) +130 + +> <MDL_NO> (373) +MFCD00008166 + +> <MF> (373) +C4H12N2 + +> <MIN_BP> (373) +128 + +> <MW> (373) +88.1527 + +> <NAME> (373) +N-Ethylethylenediamine + +> <PURITY> (373) +98 + +$$$$ +462292 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 C 0 0 0 0 0 0 + -2.3900 -3.9500 0.0000 C 0 0 0 0 0 0 + -3.2600 -4.4400 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BP_UOM> (374) +°C + +> <BRAND> (374) +ALDRICH + +> <CAS_RN> (374) +4152-09-4 + +> <CAT_NO> (374) +462292 + +> <DENSITY> (374) +1 + +> <FP> (374) +203 + +> <FP_UOM> (374) +°F + +> <LONGNAME> (374) +N~1~-benzyl-1,2-ethanediamine + +> <MDL_NO> (374) +MFCD00041896 + +> <MF> (374) +C9H14N2 + +> <MIN_BP> (374) +162 + +> <MW> (374) +150.224 + +> <NAME> (374) +N-Benzylethylenediamine + +> <PURITY> (374) +97 + +$$$$ +127019 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (375) +°C + +> <BRAND> (375) +ALDRICH + +> <CAS_RN> (375) +109-81-9 + +> <CAT_NO> (375) +127019 + +> <DENSITY> (375) +0.85 + +> <FP> (375) +105.8 + +> <FP_UOM> (375) +°F + +> <LONGNAME> (375) +N~1~-methyl-1,2-ethanediamine + +> <MAX_BP> (375) +117 + +> <MDL_NO> (375) +MFCD00008165 + +> <MF> (375) +C3H10N2 + +> <MIN_BP> (375) +114 + +> <MW> (375) +74.1258 + +> <NAME> (375) +N-Methylethylenediamine + +> <PURITY> (375) +95 + +$$$$ +P24152 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.5900 0.0000 N 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 C 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (376) +°C + +> <BRAND> (376) +ALDRICH + +> <CAS_RN> (376) +1664-40-0 + +> <CAT_NO> (376) +P24152 + +> <DENSITY> (376) +1.041 + +> <FP> (376) +235.4 + +> <FP_UOM> (376) +°F + +> <LONGNAME> (376) +N~1~-phenyl-1,2-ethanediamine + +> <MAX_BP> (376) +264 + +> <MDL_NO> (376) +MFCD00008162 + +> <MF> (376) +C8H12N2 + +> <MIN_BP> (376) +262 + +> <MW> (376) +136.197 + +> <NAME> (376) +N-Phenylethylenediamine + +> <PURITY> (376) +98 + +$$$$ +239399 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 C 0 0 0 0 0 0 + -2.6100 -3.4900 0.0000 C 0 0 0 0 0 0 + -2.6100 -4.4900 0.0000 C 0 0 0 0 0 0 + -3.4800 -4.9900 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BP_UOM> (377) +°C + +> <BRAND> (377) +ALDRICH + +> <CAS_RN> (377) +10563-26-5 + +> <CAT_NO> (377) +239399 + +> <DENSITY> (377) +0.952 + +> <FP> (377) +287.6 + +> <FP_UOM> (377) +°F + +> <LONGNAME> (377) +N~1~-{2-[(3-aminopropyl)amino]ethyl}-1,3-propanediamine + +> <MAX_BP> (377) +160 + +> <MDL_NO> (377) +MFCD00008210 + +> <MF> (377) +C8H22N4 + +> <MIN_BP> (377) +150 + +> <MW> (377) +174.289 + +> <NAME> (377) +1,2-Bis(3-aminopropylamino)ethane + +> <PURITY> (377) +94 + +$$$$ +259535 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 0 0 0 0 0 0999 V2000 + -1.3100 1.7300 0.0000 N 0 0 0 0 0 0 + -2.1700 2.2300 0.0000 C 0 0 0 0 0 0 + -3.0400 1.7300 0.0000 C 0 0 0 0 0 0 + -3.9100 2.2400 0.0000 N 0 0 0 0 0 0 + -4.7700 1.7400 0.0000 C 0 0 0 0 0 0 + -5.6400 2.2400 0.0000 C 0 0 0 0 0 0 + -6.5000 1.7400 0.0000 N 0 0 0 0 0 0 + -0.4400 2.2300 0.0000 C 0 0 0 0 0 0 + 0.4200 1.7300 0.0000 C 0 0 0 0 0 0 + 1.2900 2.2300 0.0000 N 0 0 0 0 0 0 + -7.0500 4.0900 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (378) +°C + +> <BRAND> (378) +ALDRICH + +> <CAS_RN> (378) +305808-21-3 + +> <CAT_NO> (378) +259535 + +> <FP> (378) +235.4 + +> <FP_UOM> (378) +°F + +> <LONGNAME> (378) +N~1~,N~2~-bis(2-aminoethyl)-1,2-ethanediamine hydrate + +> <MDL_NO> (378) +MFCD00149562 + +> <MF> (378) +C6H18N4 + +> <MIN_BP> (378) +272 + +> <MW> (378) +164.251 + +> <NAME> (378) +Triethylenetetramine hydrate + +> <PURITY> (378) +98 + +$$$$ +132098 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 0.5100 0.0000 C 0 0 0 0 0 0 + -5.2000 0.0100 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (379) +°C + +> <BRAND> (379) +ALDRICH + +> <CAS_RN> (379) +112-24-3 + +> <CAT_NO> (379) +132098 + +> <DENSITY> (379) +0.982 + +> <FP> (379) +264.2 + +> <FP_UOM> (379) +°F + +> <LONGNAME> (379) +N~1~,N~2~-bis(2-aminoethyl)-1,2-ethanediamine + +> <MAX_BP> (379) +267 + +> <MDL_NO> (379) +MFCD00008169 + +> <MF> (379) +C6H18N4 + +> <MIN_BP> (379) +266 + +> <MW> (379) +146.236 + +> <NAME> (379) +Triethylenetetramine + +> <PURITY> (379) +60 + +$$$$ +554693 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (380) +ALDRICH + +> <CAS_RN> (380) +2078-71-9 + +> <CAT_NO> (380) +554693 + +> <LONGNAME> (380) +N-(2-hydroxyethyl)urea + +> <MDL_NO> (380) +MFCD00059080 + +> <MF> (380) +C3H8N2O2 + +> <MW> (380) +104.109 + +> <NAME> (380) +(2-Hydroxyethyl)urea + +> <PURITY> (380) +95 + +$$$$ +09293 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (381) +°C + +> <BRAND> (381) +SIAL + +> <CAS_RN> (381) +4461-39-6 + +> <CAT_NO> (381) +09293 + +> <DENSITY> (381) +1.007 + +> <FP> (381) +305.6 + +> <FP_UOM> (381) +°F + +> <LONGNAME> (381) +2-[(3-aminopropyl)amino]ethanol + +> <MAX_BP> (381) +252 + +> <MDL_NO> (381) +MFCD00025617 + +> <MF> (381) +C5H14N2O + +> <MIN_BP> (381) +250 + +> <MW> (381) +118.179 + +> <NAME> (381) +2-(3-Aminopropylamino)ethanol + +> <PURITY> (381) +98 + +$$$$ +E51007 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 2 3 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (382) +ALDRICH + +> <CAS_RN> (382) +625-52-5 + +> <CAT_NO> (382) +E51007 + +> <FP> (382) +199.4 + +> <FP_UOM> (382) +°F + +> <LONGNAME> (382) +N-ethylurea + +> <MDL_NO> (382) +MFCD00007953 + +> <MF> (382) +C3H8N2O + +> <MW> (382) +88.1093 + +> <NAME> (382) +N-Ethylurea + +> <PURITY> (382) +97 + +$$$$ +A36808 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 2 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (383) +ALDRICH + +> <CAS_RN> (383) +557-11-9 + +> <CAT_NO> (383) +A36808 + +> <LONGNAME> (383) +N-allylurea + +> <MDL_NO> (383) +MFCD00007954 + +> <MF> (383) +C4H8N2O + +> <MW> (383) +100.12 + +> <NAME> (383) +N-Allylurea + +> <PURITY> (383) +95 + +$$$$ +M86804 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (384) +ALDRICH + +> <CAS_RN> (384) +598-50-5 + +> <CAT_NO> (384) +M86804 + +> <LONGNAME> (384) +N-methylurea + +> <MDL_NO> (384) +MFCD00007950 + +> <MF> (384) +C2H6N2O + +> <MW> (384) +74.0824 + +> <NAME> (384) +N-Methylurea + +> <PURITY> (384) +97 + +$$$$ +P36959 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.5300 -1.4400 0.0000 N 0 0 0 0 0 0 + -0.6600 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0400 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5300 -2.4300 0.0000 C 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 O 0 0 0 0 0 0 + -2.4000 -2.9300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (385) +ALDRICH + +> <CAS_RN> (385) +64-10-8 + +> <CAT_NO> (385) +P36959 + +> <LONGNAME> (385) +N-phenylurea + +> <MDL_NO> (385) +MFCD00007944 + +> <MF> (385) +C7H8N2O + +> <MW> (385) +136.153 + +> <NAME> (385) +N-Phenylurea + +> <PURITY> (385) +97 + +$$$$ +C108057 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 C 0 0 0 0 0 0 + -2.3900 -3.9500 0.0000 C 0 0 0 0 0 0 + -3.2600 -4.4400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (386) +°C + +> <BRAND> (386) +ALDRICH + +> <CAS_RN> (386) +3312-60-5 + +> <CAT_NO> (386) +C108057 + +> <DENSITY> (386) +0.917 + +> <FP> (386) +213.8 + +> <FP_UOM> (386) +°F + +> <LONGNAME> (386) +N~1~-cyclohexyl-1,3-propanediamine + +> <MAX_BP> (386) +123 + +> <MDL_NO> (386) +MFCD00003838 + +> <MF> (386) +C9H20N2 + +> <MIN_BP> (386) +120 + +> <MW> (386) +156.271 + +> <NAME> (386) +N-Cyclohexyl-1,3-propanediamine + +> <PURITY> (386) +99 + +$$$$ +A5250 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8700 0.8500 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 11 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (387) +SIGMA + +> <CAS_RN> (387) +26117-27-1 + +> <CAT_NO> (387) +A5250 + +> <LONGNAME> (387) +(2R)-2-(acetylamino)-4-amino-4-oxobutanoic acid + +> <MDL_NO> (387) +MFCD00038154 + +> <MF> (387) +C6H10N2O4 + +> <MW> (387) +174.156 + +> <NAME> (387) +Nalpha-Acetyl-D-asparagine + +> <PURITY> (387) +99 + +$$$$ +A0912 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 2 0 0 0 + 0.8700 2.1500 0.0000 H 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 8 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 10 8 1 0 + 10 11 1 1 + 10 12 1 0 + 10 13 1 0 +M END +> <BRAND> (388) +SIGMA + +> <CAS_RN> (388) +923-16-0 + +> <CAT_NO> (388) +A0912 + +> <LONGNAME> (388) +(2R)-2-{[(2R)-2-aminopropanoyl]amino}propanoic acid + +> <MDL_NO> (388) +MFCD00066038 + +> <MF> (388) +C6H12N2O3 + +> <MW> (388) +160.173 + +> <NAME> (388) +D-Ala-D-Ala + +$$$$ +441554 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + -0.8700 0.8500 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 11 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (389) +ALDRICH + +> <CAS_RN> (389) +4033-40-3 + +> <CAT_NO> (389) +441554 + +> <LONGNAME> (389) +(2S)-2-(acetylamino)-4-amino-4-oxobutanoic acid + +> <MDL_NO> (389) +MFCD00066023 + +> <MF> (389) +C6H10N2O4 + +> <MW> (389) +174.156 + +> <NAME> (389) +Nalpha-Acetyl-L-asparagine + +> <PURITY> (389) +98 + +$$$$ +A3626 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 1 0 0 0 + 0.3000 -0.8300 0.0000 H 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -3.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 11 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (390) +SIGMA + +> <CAS_RN> (390) +6205-08-9 + +> <CAT_NO> (390) +A3626 + +> <LONGNAME> (390) +(2S)-2-(acetylamino)-5-aminopentanoic acid + +> <MDL_NO> (390) +MFCD00065115 + +> <MF> (390) +C7H14N2O3 + +> <MW> (390) +174.2 + +> <NAME> (390) +Nalpha-Acetyl-L-ornithine + +$$$$ +50150 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 1 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 + -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 + -3.4600 -2.0000 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 8 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (391) +ALDRICH + +> <CAS_RN> (391) +3695-73-6 + +> <CAT_NO> (391) +50150 + +> <LONGNAME> (391) +(2S)-2-[(aminoacetyl)amino]propanoic acid + +> <MDL_NO> (391) +MFCD00065112 + +> <MF> (391) +C5H10N2O3 + +> <MW> (391) +146.146 + +> <NAME> (391) +Gly-Ala + +> <PURITY> (391) +99 + +$$$$ +A9502 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + 0.8700 2.1500 0.0000 H 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 8 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 10 8 1 0 + 10 11 1 6 + 10 12 1 0 + 10 13 1 0 +M END +> <BRAND> (392) +SIGMA + +> <CAS_RN> (392) +1948-31-8 + +> <CAT_NO> (392) +A9502 + +> <LONGNAME> (392) +(2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic acid + +> <MDL_NO> (392) +MFCD00008075 + +> <MF> (392) +C6H12N2O3 + +> <MW> (392) +160.173 + +> <NAME> (392) +Ala-Ala + +$$$$ +568449 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.3600 3.5400 0.0000 N 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 N 0 0 0 0 0 0 + -0.5000 2.0400 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -2.2200 4.0400 0.0000 C 0 0 0 0 0 0 + -2.2200 5.0400 0.0000 O 0 0 0 0 0 0 + -3.0900 3.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (393) +ALDRICH + +> <CAS_RN> (393) +1574-10-3 + +> <CAT_NO> (393) +568449 + +> <LONGNAME> (393) +benzaldehyde semicarbazone + +> <MDL_NO> (393) +MFCD00025400 + +> <MF> (393) +C8H9N3O + +> <MW> (393) +163.179 + +> <NAME> (393) +Benzaldehyde semicarbazone + +> <PURITY> (393) +97 + +$$$$ +109266 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 0.3300 1.1500 0.0000 N 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 N 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 N 0 0 0 0 0 0 + 0.0100 3.6500 0.0000 O 0 0 0 0 0 0 + 0.0100 4.6500 0.0000 C 0 0 0 0 0 0 + -0.8600 5.1500 0.0000 O 0 0 0 0 0 0 + 0.8800 5.1400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (394) +ALDRICH + +> <CAS_RN> (394) +2582-30-1 + +> <CAT_NO> (394) +109266 + +> <LONGNAME> (394) +carbonic acid compound with hydrazinecarboximidamide (1:1) + +> <MDL_NO> (394) +MFCD00012949 + +> <MF> (394) +CH6N4 · H2CO3 + +> <MW> (394) +136.111 + +> <NAME> (394) +Aminoguanidine bicarbonate + +> <PURITY> (394) +97 + +$$$$ +131296 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 +M END +> <BRAND> (395) +ALDRICH + +> <CAS_RN> (395) +996-98-5 + +> <CAT_NO> (395) +131296 + +> <LONGNAME> (395) +ethanedihydrazide + +> <MDL_NO> (395) +MFCD00007608 + +> <MF> (395) +C2H6N4O2 + +> <MW> (395) +118.095 + +> <NAME> (395) +Oxalyldihydrazide + +> <PURITY> (395) +98 + +$$$$ +C88602 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 + -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 + 2.5900 -1.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 3 0 +M END +> <BRAND> (396) +ALDRICH + +> <CAS_RN> (396) +140-87-4 + +> <CAT_NO> (396) +C88602 + +> <LONGNAME> (396) +2-cyanoacetohydrazide + +> <MDL_NO> (396) +MFCD00007611 + +> <MF> (396) +C3H5N3O + +> <MW> (396) +99.0922 + +> <NAME> (396) +Cyanoacetohydrazide + +> <PURITY> (396) +98 + +$$$$ +378909 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 + 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (397) +ALDRICH + +> <CAS_RN> (397) +30866-24-1 + +> <CAT_NO> (397) +378909 + +> <LONGNAME> (397) +ethyl 3-hydrazino-3-oxopropanoate + +> <MDL_NO> (397) +MFCD00134484 + +> <MF> (397) +C5H10N2O3 + +> <MW> (397) +146.146 + +> <NAME> (397) +Ethyl 3-hydrazino-3-oxopropionate + +> <PURITY> (397) +97 + +$$$$ +S5502 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 3.4600 1.9900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (398) +ALDRICH + +> <CAS_RN> (398) +4146-43-4 + +> <CAT_NO> (398) +S5502 + +> <LONGNAME> (398) +succinohydrazide + +> <MDL_NO> (398) +MFCD00007613 + +> <MF> (398) +C4H10N4O2 + +> <MW> (398) +146.149 + +> <NAME> (398) +Succinic dihydrazide + +> <PURITY> (398) +96 + +$$$$ +02191 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 O 0 0 0 0 0 0 + 4.3300 1.4900 0.0000 N 0 0 0 0 0 0 + 5.2000 1.9900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 +M END +> <BRAND> (399) +SIAL + +> <CAS_RN> (399) +1071-93-8 + +> <CAT_NO> (399) +02191 + +> <FP> (399) +302 + +> <FP_UOM> (399) +°F + +> <LONGNAME> (399) +hexanedihydrazide + +> <MDL_NO> (399) +MFCD00007614 + +> <MF> (399) +C6H14N4O2 + +> <MW> (399) +174.203 + +> <NAME> (399) +Adipic acid dihydrazide + +> <PURITY> (399) +97 + +$$$$ +293342 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BRAND> (400) +ALDRICH + +> <CAS_RN> (400) +6304-39-8 + +> <CAT_NO> (400) +293342 + +> <LONGNAME> (400) +octanohydrazide + +> <MDL_NO> (400) +MFCD00011588 + +> <MF> (400) +C8H18N2O + +> <MW> (400) +158.244 + +> <NAME> (400) +Octanoic hydrazide + +> <PURITY> (400) +80 + +$$$$ +G7257 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 2 0 0 0 + 3.1600 0.8200 0.0000 H 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 O 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (401) +SIGMA + +> <CAS_RN> (401) +1820-73-1 + +> <CAT_NO> (401) +G7257 + +> <LONGNAME> (401) +(2S)-2-amino-5-hydrazino-5-oxopentanoic acid + +> <MDL_NO> (401) +MFCD00047824 + +> <MF> (401) +C5H11N3O3 + +> <MW> (401) +161.161 + +> <NAME> (401) +L-Glutamic acid gamma-hydrazide + +$$$$ +671460 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BRAND> (402) +ALDRICH + +> <CAS_RN> (402) +5818-15-5 + +> <CAT_NO> (402) +671460 + +> <LONGNAME> (402) +propanohydrazide + +> <MDL_NO> (402) +MFCD01333200 + +> <MF> (402) +C3H8N2O + +> <MW> (402) +88.1093 + +> <NAME> (402) +Propanoic acid hydrazide + +> <PURITY> (402) +90 + +$$$$ +P16656 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.3600 -3.5400 0.0000 N 0 0 0 0 0 0 + 0.4900 -4.0400 0.0000 N 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 0.4900 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (403) +ALDRICH + +> <CAS_RN> (403) +937-39-3 + +> <CAT_NO> (403) +P16656 + +> <LONGNAME> (403) +2-phenylacetohydrazide + +> <MDL_NO> (403) +MFCD00007612 + +> <MF> (403) +C8H10N2O + +> <MW> (403) +150.18 + +> <NAME> (403) +Phenylacetic hydrazide + +> <PURITY> (403) +98 + +$$$$ +A8309 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BP_UOM> (404) +°C + +> <BRAND> (404) +ALDRICH + +> <CAS_RN> (404) +1068-57-1 + +> <CAT_NO> (404) +A8309 + +> <FP> (404) +235.4 + +> <FP_UOM> (404) +°F + +> <LONGNAME> (404) +acetohydrazide + +> <MDL_NO> (404) +MFCD00007610 + +> <MF> (404) +C2H6N2O + +> <MIN_BP> (404) +129 + +> <MW> (404) +74.0824 + +> <NAME> (404) +Acethydrazide + +> <PURITY> (404) +90 + +$$$$ +538582 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 O 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 12 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (405) +ALDRICH + +> <CAS_RN> (405) +13221-86-8 + +> <CAT_NO> (405) +538582 + +> <LONGNAME> (405) +2,4-dihydroxybenzohydrazide + +> <MDL_NO> (405) +MFCD00017053 + +> <MF> (405) +C7H8N2O3 + +> <MW> (405) +168.152 + +> <NAME> (405) +2,4-Dihydroxybenzoic acid, hydrazide + +> <PURITY> (405) +97 + +$$$$ +565490 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (406) +ALDRICH + +> <CAS_RN> (406) +1904-58-1 + +> <CAT_NO> (406) +565490 + +> <LONGNAME> (406) +2-aminobenzohydrazide + +> <MDL_NO> (406) +MFCD00017056 + +> <MF> (406) +C7H9N3O + +> <MW> (406) +151.168 + +> <NAME> (406) +2-Aminobenzhydrazide + +> <PURITY> (406) +97 + +$$$$ +S550 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (407) +ALDRICH + +> <CAS_RN> (407) +936-02-7 + +> <CAT_NO> (407) +S550 + +> <LONGNAME> (407) +2-hydroxybenzohydrazide + +> <MDL_NO> (407) +MFCD00007599 + +> <MF> (407) +C7H8N2O2 + +> <MW> (407) +152.153 + +> <NAME> (407) +Salicyloyl hydrazide + +> <PURITY> (407) +98 + +$$$$ +579750 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 N 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 12 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (408) +ALDRICH + +> <CAS_RN> (408) +103956-09-8 + +> <CAT_NO> (408) +579750 + +> <LONGNAME> (408) +3,4-diaminobenzohydrazide + +> <MDL_NO> (408) +MFCD00017069 + +> <MF> (408) +C7H10N4O + +> <MW> (408) +166.183 + +> <NAME> (408) +3,4-Diaminobenzhydrazide + +> <PURITY> (408) +97 + +$$$$ +259608 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 2.8100 -0.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (409) +ALDRICH + +> <CAS_RN> (409) +5785-06-8 + +> <CAT_NO> (409) +259608 + +> <LONGNAME> (409) +3-methoxybenzohydrazide + +> <MDL_NO> (409) +MFCD00007601 + +> <MF> (409) +C8H10N2O2 + +> <MW> (409) +166.18 + +> <NAME> (409) +m-Anisic hydrazide + +> <PURITY> (409) +98 + +$$$$ +468010 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -2.4500 0.0000 N 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (410) +ALDRICH + +> <CAS_RN> (410) +5818-06-4 + +> <CAT_NO> (410) +468010 + +> <LONGNAME> (410) +3-hydroxybenzohydrazide + +> <MDL_NO> (410) +MFCD00014759 + +> <MF> (410) +C7H8N2O2 + +> <MW> (410) +152.153 + +> <NAME> (410) +3-Hydroxybenzoic hydrazide + +> <PURITY> (410) +98 + +$$$$ +T37001 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4500 1.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (411) +ALDRICH + +> <CAS_RN> (411) +3619-22-5 + +> <CAT_NO> (411) +T37001 + +> <LONGNAME> (411) +4-methylbenzohydrazide + +> <MDL_NO> (411) +MFCD00007607 + +> <MF> (411) +C8H10N2O + +> <MW> (411) +150.18 + +> <NAME> (411) +p-Toluic hydrazide + +> <PURITY> (411) +99 + +$$$$ +A41909 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4500 1.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (412) +ALDRICH + +> <CAS_RN> (412) +5351-17-7 + +> <CAT_NO> (412) +A41909 + +> <LONGNAME> (412) +4-aminobenzohydrazide + +> <MDL_NO> (412) +MFCD00007606 + +> <MF> (412) +C7H9N3O + +> <MW> (412) +151.168 + +> <NAME> (412) +4-Aminobenzoic hydrazide + +> <PURITY> (412) +95 + +$$$$ +558346 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4500 1.4100 0.0000 O 0 0 0 0 0 0 + -1.4600 2.4000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (413) +ALDRICH + +> <CAS_RN> (413) +3290-99-1 + +> <CAT_NO> (413) +558346 + +> <LONGNAME> (413) +4-methoxybenzohydrazide + +> <MDL_NO> (413) +MFCD00017073 + +> <MF> (413) +C8H10N2O2 + +> <MW> (413) +166.18 + +> <NAME> (413) +4-Methoxybenzhydrazide + +> <PURITY> (413) +97 + +$$$$ +54600 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + -1.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (414) +SIAL + +> <CAS_RN> (414) +5351-23-5 + +> <CAT_NO> (414) +54600 + +> <LONGNAME> (414) +4-hydroxybenzohydrazide + +> <MDL_NO> (414) +MFCD00007605 + +> <MF> (414) +C7H8N2O2 + +> <MW> (414) +152.153 + +> <NAME> (414) +4-Hydroxybenzhydrazide + +> <PURITY> (414) +97 + +$$$$ +B13071 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (415) +ALDRICH + +> <CAS_RN> (415) +613-94-5 + +> <CAT_NO> (415) +B13071 + +> <LONGNAME> (415) +benzohydrazide + +> <MDL_NO> (415) +MFCD00007596 + +> <MF> (415) +C7H8N2O + +> <MW> (415) +136.153 + +> <NAME> (415) +Benzhydrazide + +> <PURITY> (415) +98 + +$$$$ +75182 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 N 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (416) +SIAL + +> <CAS_RN> (416) +54-85-3 + +> <CAT_NO> (416) +75182 + +> <LONGNAME> (416) +isonicotinohydrazide + +> <MDL_NO> (416) +MFCD00006426 + +> <MF> (416) +C6H7N3O + +> <MW> (416) +137.141 + +> <NAME> (416) +Isoniazid + +$$$$ +107425 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -1.5900 0.0000 N 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 N 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (417) +ALDRICH + +> <CAS_RN> (417) +553-53-7 + +> <CAT_NO> (417) +107425 + +> <LONGNAME> (417) +nicotinohydrazide + +> <MDL_NO> (417) +MFCD00006383 + +> <MF> (417) +C6H7N3O + +> <MW> (417) +137.141 + +> <NAME> (417) +Nicotinic hydrazide + +> <PURITY> (417) +97 + +$$$$ +130443 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.2500 -0.1000 0.0000 N 0 0 0 0 0 0 + -3.1200 -0.6000 0.0000 N 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -3.1200 1.4000 0.0000 O 0 0 0 0 0 0 + -1.3900 1.4000 0.0000 C 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 O 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 9 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (418) +ALDRICH + +> <CAS_RN> (418) +3326-71-4 + +> <CAT_NO> (418) +130443 + +> <LONGNAME> (418) +2-furohydrazide + +> <MDL_NO> (418) +MFCD00003235 + +> <MF> (418) +C5H6N2O2 + +> <MW> (418) +126.115 + +> <NAME> (418) +2-Furoic hydrazide + +> <PURITY> (418) +98 + +$$$$ +363634 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (419) +ALDRICH + +> <CAS_RN> (419) +57-56-7 + +> <CAT_NO> (419) +363634 + +> <LONGNAME> (419) +hydrazinecarboxamide + +> <MDL_NO> (419) +MFCD00042824 + +> <MF> (419) +CH5N3O + +> <MW> (419) +75.0702 + +> <NAME> (419) +Semicarbazide + +$$$$ +79150 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.3600 -3.5400 0.0000 N 0 0 0 0 0 0 + 0.4900 -4.0400 0.0000 N 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 0.4900 -2.0400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (420) +SIAL + +> <CAS_RN> (420) +537-47-3 + +> <CAT_NO> (420) +79150 + +> <LONGNAME> (420) +N-phenylhydrazinecarboxamide + +> <MDL_NO> (420) +MFCD00007590 + +> <MF> (420) +C7H9N3O + +> <MW> (420) +151.168 + +> <NAME> (420) +4-Phenylsemicarbazide + +> <PURITY> (420) +98.5 + +$$$$ +C11006 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BRAND> (421) +ALDRICH + +> <CAS_RN> (421) +497-18-7 + +> <CAT_NO> (421) +C11006 + +> <LONGNAME> (421) +carbonohydrazide + +> <MDL_NO> (421) +MFCD00007591 + +> <MF> (421) +CH6N4O + +> <MW> (421) +90.0848 + +> <NAME> (421) +Carbohydrazide + +> <PURITY> (421) +98 + +$$$$ +B91005 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -1.0000 0.0000 N 0 0 0 0 0 0 + -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 +M END +> <BP_UOM> (422) +°C + +> <BRAND> (422) +ALDRICH + +> <CAS_RN> (422) +870-46-2 + +> <CAT_NO> (422) +B91005 + +> <FP> (422) +197.6 + +> <FP_UOM> (422) +°F + +> <LONGNAME> (422) +tert-butyl hydrazinecarboxylate + +> <MAX_BP> (422) +65 + +> <MDL_NO> (422) +MFCD00007593 + +> <MF> (422) +C5H12N2O2 + +> <MIN_BP> (422) +63 + +> <MW> (422) +132.162 + +> <NAME> (422) +tert-Butyl carbazate + +> <PURITY> (422) +98 + +$$$$ +E16503 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (423) +°C + +> <BRAND> (423) +ALDRICH + +> <CAS_RN> (423) +4114-31-2 + +> <CAT_NO> (423) +E16503 + +> <FP> (423) +186.8 + +> <FP_UOM> (423) +°F + +> <LONGNAME> (423) +ethyl hydrazinecarboxylate + +> <MAX_BP> (423) +110 + +> <MDL_NO> (423) +MFCD00007595 + +> <MF> (423) +C3H8N2O2 + +> <MIN_BP> (423) +108 + +> <MW> (423) +104.109 + +> <NAME> (423) +Ethyl carbazate + +> <PURITY> (423) +97 + +$$$$ +499781 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 3.7400 -1.5900 0.0000 N 0 0 0 0 0 0 + 2.8800 -2.0900 0.0000 N 0 0 0 0 0 0 + 3.7400 -0.5900 0.0000 C 0 0 0 0 0 0 + 4.6100 -0.0900 0.0000 O 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (424) +ALDRICH + +> <CAS_RN> (424) +5331-43-1 + +> <CAT_NO> (424) +499781 + +> <FP> (424) +230 + +> <FP_UOM> (424) +°F + +> <LONGNAME> (424) +benzyl hydrazinecarboxylate + +> <MDL_NO> (424) +MFCD00041890 + +> <MF> (424) +C8H10N2O2 + +> <MW> (424) +166.18 + +> <NAME> (424) +Benzyl carbazate + +> <PURITY> (424) +97 + +$$$$ +151653 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (425) +°C + +> <BRAND> (425) +ALDRICH + +> <CAS_RN> (425) +6294-89-9 + +> <CAT_NO> (425) +151653 + +> <LONGNAME> (425) +methyl hydrazinecarboxylate + +> <MDL_NO> (425) +MFCD00007594 + +> <MF> (425) +C2H6N2O2 + +> <MIN_BP> (425) +108 + +> <MW> (425) +90.0818 + +> <NAME> (425) +Methyl hydrazinocarboxylate + +> <PURITY> (425) +97 + +$$$$ +636193 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 3 0 +M END +> <BP_UOM> (426) +°C + +> <BRAND> (426) +ALDRICH + +> <CAS_RN> (426) +353-07-1 + +> <CAT_NO> (426) +636193 + +> <DENSITY> (426) +1.045 + +> <FP> (426) +226.4 + +> <FP_UOM> (426) +°F + +> <LONGNAME> (426) +3-hydrazinopropanenitrile + +> <MAX_BP> (426) +79 + +> <MDL_NO> (426) +MFCD00043620 + +> <MF> (426) +C3H7N3 + +> <MIN_BP> (426) +76 + +> <MW> (426) +85.1087 + +> <NAME> (426) +Cyanoethylhydrazine + +> <PURITY> (426) +97 + +$$$$ +82340 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 0 0 0 0 0 0999 V2000 + 1.0500 -0.4800 0.0000 N 0 0 0 0 0 0 + 0.1800 -0.9800 0.0000 N 0 0 0 0 0 0 + 1.9100 -0.9800 0.0000 C 0 0 0 0 0 0 + 2.7800 -0.4800 0.0000 C 0 0 0 0 0 0 + 3.6400 -0.9900 0.0000 C 0 0 0 0 0 0 + 4.2400 -1.9600 0.0000 O 0 0 0 0 0 0 + 5.1000 -2.4600 0.0000 C 0 0 0 0 0 0 + 5.9700 -1.9600 0.0000 O 0 0 0 0 0 0 + 5.1000 -3.4600 0.0000 C 0 0 0 0 0 0 + 5.9600 -3.9600 0.0000 O 0 0 0 0 0 0 + 4.2300 -3.9600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (427) +ALDRICH + +> <CAS_RN> (427) +56884-75-4 + +> <CAT_NO> (427) +82340 + +> <LONGNAME> (427) +1-propylhydrazine oxalate + +> <MDL_NO> (427) +MFCD00043288 + +> <MF> (427) +C3H10N2 · C2H2O4 + +> <MW> (427) +164.161 + +> <NAME> (427) +Propylhydrazine oxalate salt + +> <PURITY> (427) +98 + +$$$$ +215201 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (428) +°C + +> <BRAND> (428) +ALDRICH + +> <CAS_RN> (428) +109-84-2 + +> <CAT_NO> (428) +215201 + +> <DENSITY> (428) +1.123 + +> <FP> (428) +170.6 + +> <FP_UOM> (428) +°F + +> <LONGNAME> (428) +2-hydrazinoethanol + +> <MAX_BP> (428) +160 + +> <MDL_NO> (428) +MFCD00007623 + +> <MF> (428) +C2H8N2O + +> <MIN_BP> (428) +155 + +> <MW> (428) +76.0983 + +> <NAME> (428) +2-Hydroxyethylhydrazine + +> <PURITY> (428) +90 + +$$$$ +04100 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 1.1200 -0.3600 0.0000 N 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 C 0 0 0 0 0 0 + 3.3700 -1.4500 0.0000 O 0 0 0 0 0 0 + 4.2400 -1.9600 0.0000 C 0 0 0 0 0 0 + 5.1000 -1.4600 0.0000 O 0 0 0 0 0 0 + 4.2300 -2.9600 0.0000 C 0 0 0 0 0 0 + 5.1000 -3.4600 0.0000 O 0 0 0 0 0 0 + 3.3700 -3.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (429) +SIAL + +> <CAS_RN> (429) +6629-60-3 + +> <CAT_NO> (429) +04100 + +> <LONGNAME> (429) +1-ethylhydrazine oxalate + +> <MDL_NO> (429) +MFCD00043287 + +> <MF> (429) +C2H8N2 · C2H2O4 + +> <MW> (429) +150.134 + +> <NAME> (429) +Ethylhydrazine oxalate + +> <PURITY> (429) +96 + +$$$$ +M50001 + 10061613032D +http://www.chemnavigator.com + 3 2 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 +M END +> <BP_UOM> (430) +°C + +> <BRAND> (430) +ALDRICH + +> <CAS_RN> (430) +60-34-4 + +> <CAT_NO> (430) +M50001 + +> <DENSITY> (430) +0.875 + +> <FP> (430) +17.6 + +> <FP_UOM> (430) +°F + +> <LONGNAME> (430) +1-methylhydrazine + +> <MAX_BP> (430) +90 + +> <MDL_NO> (430) +MFCD00007621 + +> <MF> (430) +CH6N2 + +> <MIN_BP> (430) +88 + +> <MW> (430) +46.072 + +> <NAME> (430) +Methylhydrazine + +> <PURITY> (430) +98 + +$$$$ +166375 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 +M END +> <BRAND> (431) +ALDRICH + +> <CAS_RN> (431) +624-84-0 + +> <CAT_NO> (431) +166375 + +> <FP> (431) +233.6 + +> <FP_UOM> (431) +°F + +> <LONGNAME> (431) +formic hydrazide + +> <MDL_NO> (431) +MFCD00007589 + +> <MF> (431) +CH4N2O + +> <MW> (431) +60.0556 + +> <NAME> (431) +Formic hydrazide + +$$$$ +246395 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -2.0400 0.0000 N 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 2.4600 0.0000 O 0 0 0 0 0 0 + 1.3600 2.4600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (432) +ALDRICH + +> <CAS_RN> (432) +619-67-0 + +> <CAT_NO> (432) +246395 + +> <LONGNAME> (432) +4-hydrazinobenzoic acid + +> <MDL_NO> (432) +MFCD00007581 + +> <MF> (432) +C7H8N2O2 + +> <MW> (432) +152.153 + +> <NAME> (432) +4-Hydrazinobenzoic acid + +> <PURITY> (432) +97 + +$$$$ +P26252 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -2.0400 0.0000 N 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (433) +°C + +> <BRAND> (433) +ALDRICH + +> <CAS_RN> (433) +100-63-0 + +> <CAT_NO> (433) +P26252 + +> <DENSITY> (433) +1.098 + +> <FP> (433) +192.2 + +> <FP_UOM> (433) +°F + +> <LONGNAME> (433) +phenylhydrazine + +> <MAX_BP> (433) +241 + +> <MDL_NO> (433) +MFCD00007573 + +> <MF> (433) +C6H8N2 + +> <MIN_BP> (433) +238 + +> <MW> (433) +108.143 + +> <NAME> (433) +Phenylhydrazine + +> <PURITY> (433) +97 + +$$$$ +H17082 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -2.0400 0.0000 N 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (434) +°C + +> <BRAND> (434) +ALDRICH + +> <CAS_RN> (434) +4930-98-7 + +> <CAT_NO> (434) +H17082 + +> <FP> (434) +230 + +> <FP_UOM> (434) +°F + +> <LONGNAME> (434) +2-hydrazinopyridine + +> <MAX_BP> (434) +92 + +> <MDL_NO> (434) +MFCD00006249 + +> <MF> (434) +C5H7N3 + +> <MIN_BP> (434) +90 + +> <MW> (434) +109.131 + +> <NAME> (434) +2-Hydrazinopyridine + +> <PURITY> (434) +97 + +$$$$ +758094 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -2.0400 0.0000 N 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BRAND> (435) +ALDRICH + +> <CAT_NO> (435) +758094 + +> <LONGNAME> (435) +2-hydrazinopyrimidine + +> <MDL_NO> (435) +MFCD01249337 + +> <MF> (435) +C4H6N4 + +> <MW> (435) +110.118 + +> <NAME> (435) +2-Hydrazinopyrimidine hydrate + +> <PURITY> (435) +95 + +$$$$ +741515 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -2.0400 0.0000 N 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 N 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BRAND> (436) +ALDRICH + +> <CAS_RN> (436) +54608-52-5 + +> <CAT_NO> (436) +741515 + +> <LONGNAME> (436) +2-hydrazinopyrazine + +> <MDL_NO> (436) +MFCD04114555 + +> <MF> (436) +C4H6N4 + +> <MW> (436) +110.118 + +> <NAME> (436) +2-Hydrazinopyrazine + +> <PURITY> (436) +97 + +$$$$ +245909 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.5900 0.0000 N 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -3.7400 1.5900 0.0000 O 0 0 0 0 0 0 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (437) +ALDRICH + +> <CAS_RN> (437) +103-03-7 + +> <CAT_NO> (437) +245909 + +> <LONGNAME> (437) +2-phenylhydrazinecarboxamide + +> <MDL_NO> (437) +MFCD00007942 + +> <MF> (437) +C7H9N3O + +> <MW> (437) +151.168 + +> <NAME> (437) +1-Phenylsemicarbazide + +> <PURITY> (437) +99 + +$$$$ +B1278 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.3600 3.5400 0.0000 N 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 O 0 0 0 0 0 0 + -0.5000 2.0400 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -2.2200 4.0400 0.0000 C 0 0 0 0 0 0 + -2.2200 5.0400 0.0000 O 0 0 0 0 0 0 + -3.0900 3.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (438) +SIGMA + +> <CAS_RN> (438) +2048-50-2 + +> <CAT_NO> (438) +B1278 + +> <LONGNAME> (438) +N-(benzyloxy)urea + +> <MDL_NO> (438) +MFCD00047867 + +> <MF> (438) +C8H10N2O2 + +> <MW> (438) +166.18 + +> <NAME> (438) +Benzyloxyurea + +> <PURITY> (438) +99 + +$$$$ +N1253 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -0.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (439) +SIGMA + +> <CAS_RN> (439) +36207-49-5 + +> <CAT_NO> (439) +N1253 + +> <LONGNAME> (439) +(1Z)-2-amino-N-hydroxypentanimidic acid + +> <MDL_NO> (439) +MFCD00057761 + +> <MF> (439) +C5H12N2O2 + +> <MW> (439) +132.162 + +> <NAME> (439) +DL-Norvaline hydroxamate + +$$$$ +S4503 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -0.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 +M END +> <BRAND> (440) +SIGMA + +> <CAS_RN> (440) +55779-32-3 + +> <CAT_NO> (440) +S4503 + +> <LONGNAME> (440) +(1Z)-2-amino-N,3-dihydroxypropanimidic acid + +> <MDL_NO> (440) +MFCD00055712 + +> <MF> (440) +C3H8N2O3 + +> <MW> (440) +120.108 + +> <NAME> (440) +DL-Serine hydroxamate + +$$$$ +G2253 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -0.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (441) +SIGMA + +> <CAS_RN> (441) +1955-67-5 + +> <CAT_NO> (441) +G2253 + +> <LONGNAME> (441) +(2S,5Z)-2-amino-5-hydroxy-5-(hydroxyimino)pentanoic acid + +> <MDL_NO> (441) +MFCD00057719 + +> <MF> (441) +C5H10N2O4 + +> <MW> (441) +162.145 + +> <NAME> (441) +L-Glutamic acid gamma-monohydroxamate + +$$$$ +A6508 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -1.4200 1.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 1.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 O 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 6 5 1 0 + 6 7 1 1 + 6 8 1 0 + 6 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (442) +SIGMA + +> <CAS_RN> (442) +1955-68-6 + +> <CAT_NO> (442) +A6508 + +> <LONGNAME> (442) +(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid + +> <MDL_NO> (442) +MFCD00050389 + +> <MF> (442) +C4H8N2O4 + +> <MW> (442) +148.119 + +> <NAME> (442) +L-Aspartic acid beta-hydroxamate + +$$$$ +G2753 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BRAND> (443) +SIGMA + +> <CAS_RN> (443) +5349-80-4 + +> <CAT_NO> (443) +G2753 + +> <LONGNAME> (443) +2-amino-N-hydroxyacetamide + +> <MDL_NO> (443) +MFCD00243727 + +> <MF> (443) +C2H6N2O2 + +> <MW> (443) +90.0818 + +> <NAME> (443) +Glycine hydroxamate + +> <PURITY> (443) +98 + +$$$$ +Y0000119 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (444) +SIAL + +> <CAS_RN> (444) +127-07-1 + +> <CAT_NO> (444) +Y0000119 + +> <LONGNAME> (444) +N-hydroxyurea + +> <MDL_NO> (444) +MFCD00007943 + +> <MF> (444) +CH4N2O2 + +> <MW> (444) +76.055 + +> <NAME> (444) +Hydroxycarbamide + +$$$$ +187364 + 10061613032D +http://www.chemnavigator.com + 3 2 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 3 0 +M END +> <BP_UOM> (445) +°C + +> <BRAND> (445) +ALDRICH + +> <CAS_RN> (445) +420-04-2 + +> <CAT_NO> (445) +187364 + +> <FP> (445) +285.8 + +> <FP_UOM> (445) +°F + +> <LONGNAME> (445) +cyanamide + +> <MDL_NO> (445) +MFCD00007572 + +> <MF> (445) +CH2N2 + +> <MIN_BP> (445) +83 + +> <MW> (445) +42.0403 + +> <NAME> (445) +Cyanamide + +> <PURITY> (445) +99 + +$$$$ +107417 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 8 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 3 0 + 6 7 3 0 + 8 9 1 0 + 9 10 3 0 +M END +> <BRAND> (446) +ALDRICH + +> <CAS_RN> (446) +868-54-2 + +> <CAT_NO> (446) +107417 + +> <LONGNAME> (446) +2-amino-1-propene-1,1,3-tricarbonitrile + +> <MDL_NO> (446) +MFCD00001851 + +> <MF> (446) +C6H4N4 + +> <MW> (446) +132.125 + +> <NAME> (446) +2-Amino-1,1,3-propenetricarbonitrile + +> <PURITY> (446) +97 + +$$$$ +PH016267 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -1.5900 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1400 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0900 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.0100 1.4300 0.0000 O 0 0 0 0 0 0 + 2.0000 2.4200 0.0000 C 0 0 0 0 0 0 + 2.8800 -2.0900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 12 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BP_PRESSURE> (447) +0 + +> <BRAND> (447) +ALDRICH + +> <CAT_NO> (447) +PH016267 + +> <DENSITY> (447) +0 + +> <FP> (447) +0 + +> <LONGNAME> (447) +2-(2-methoxyphenyl)acetimidamide + +> <MAX_BP> (447) +0 + +> <MDL_NO> (447) +MFCD06761711 + +> <MF> (447) +C9H12N2O + +> <MIN_BP> (447) +0 + +> <MW> (447) +164.207 + +> <NAME> (447) +2-(2-Methoxyphenyl)ethanimidamide + +$$$$ +756342 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -3.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -3.0100 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -3.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 11 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 7 10 1 0 +M END +> <BRAND> (448) +ALDRICH + +> <CAS_RN> (448) +219511-71-4 + +> <CAT_NO> (448) +756342 + +> <LONGNAME> (448) +tert-butyl diaminomethylenecarbamate + +> <MDL_NO> (448) +MFCD20547465 + +> <MF> (448) +C6H13N3O2 + +> <MW> (448) +159.188 + +> <NAME> (448) +N-Boc-guanidine + +> <PURITY> (448) +97 + +$$$$ +PH016272 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.5600 0.8100 0.0000 N 0 0 0 0 0 0 + -1.6900 1.3000 0.0000 C 0 0 0 0 0 0 + -1.6900 2.3000 0.0000 N 0 0 0 0 0 0 + -0.8300 0.8000 0.0000 C 0 0 0 0 0 0 + -1.4700 0.0300 0.0000 C 0 0 0 0 0 0 + -1.1200 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.1300 -1.0700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.3100 0.0000 C 0 0 0 0 0 0 + 0.1600 0.6300 0.0000 C 0 0 0 0 0 0 + -0.4900 1.7400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 1 0 + 4 10 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_PRESSURE> (449) +0 + +> <BRAND> (449) +ALDRICH + +> <CAT_NO> (449) +PH016272 + +> <DENSITY> (449) +0 + +> <FP> (449) +0 + +> <LONGNAME> (449) +1-hydroxycyclohexane-1-carboximidamide + +> <MAX_BP> (449) +0 + +> <MDL_NO> (449) +MFCD05663169 + +> <MF> (449) +C7H14N2O + +> <MIN_BP> (449) +0 + +> <MW> (449) +142.201 + +> <NAME> (449) +1-Hydroxycyclohexanecarboximidamide + +$$$$ +64785 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1.3500 2.4600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (450) +SIGMA + +> <CAS_RN> (450) +22265-37-8 + +> <CAT_NO> (450) +64785 + +> <LONGNAME> (450) +4-methoxybenzenecarboximidamide + +> <MDL_NO> (450) +MFCD00029547 + +> <MF> (450) +C8H10N2O + +> <MW> (450) +150.18 + +> <NAME> (450) +4-Methoxybenzamidine + +> <PURITY> (450) +96 + +$$$$ +12072 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (451) +ALDRICH + +> <CAS_RN> (451) +618-39-3 + +> <CAT_NO> (451) +12072 + +> <LONGNAME> (451) +benzenecarboximidamide + +> <MDL_NO> (451) +MFCD00042826 + +> <MF> (451) +C7H8N2 + +> <MW> (451) +120.154 + +> <NAME> (451) +Benzamidine + +$$$$ +50920 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 N 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 3.3200 1.9100 0.0000 C 0 0 0 0 0 0 + 3.3200 2.9100 0.0000 O 0 0 0 0 0 0 + 4.1800 1.4000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (452) +ALDRICH + +> <CAS_RN> (452) +593-87-3 + +> <CAT_NO> (452) +50920 + +> <LONGNAME> (452) +guanidine acetate + +> <MDL_NO> (452) +MFCD00039095 + +> <MF> (452) +CH5N3 · CH3COOH + +> <MW> (452) +119.123 + +> <NAME> (452) +Guanidine acetate salt + +$$$$ +751235 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 3 0 +M END +> <BRAND> (453) +ALDRICH + +> <CAS_RN> (453) +7341-96-0 + +> <CAT_NO> (453) +751235 + +> <LONGNAME> (453) +propiolamide + +> <MDL_NO> (453) +MFCD04035573 + +> <MF> (453) +C3H3NO + +> <MW> (453) +69.0629 + +> <NAME> (453) +Propiolamide + +> <PURITY> (453) +97 + +$$$$ +109606 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (454) +ALDRICH + +> <CAS_RN> (454) +79-39-0 + +> <CAT_NO> (454) +109606 + +> <LONGNAME> (454) +2-methylacrylamide + +> <MDL_NO> (454) +MFCD00008018 + +> <MF> (454) +C4H7NO + +> <MW> (454) +85.1057 + +> <NAME> (454) +Methacrylamide + +> <PURITY> (454) +98 + +$$$$ +O9328 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (455) +ALDRICH + +> <CAS_RN> (455) +471-46-5 + +> <CAT_NO> (455) +O9328 + +> <LONGNAME> (455) +oxalamide + +> <MDL_NO> (455) +MFCD00008007 + +> <MF> (455) +C2H4N2O2 + +> <MW> (455) +88.066 + +> <NAME> (455) +Oxamide + +> <PURITY> (455) +98 + +$$$$ +E43209 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (456) +ALDRICH + +> <CAS_RN> (456) +617-36-7 + +> <CAT_NO> (456) +E43209 + +> <LONGNAME> (456) +ethyl amino(oxo)acetate + +> <MDL_NO> (456) +MFCD00008005 + +> <MF> (456) +C4H7NO3 + +> <MW> (456) +117.104 + +> <NAME> (456) +Ethyl oxamate + +> <PURITY> (456) +98 + +$$$$ +O3750 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (457) +ALDRICH + +> <CAS_RN> (457) +471-47-6 + +> <CAT_NO> (457) +O3750 + +> <LONGNAME> (457) +amino(oxo)acetic acid + +> <MDL_NO> (457) +MFCD00008006 + +> <MF> (457) +C2H3NO3 + +> <MW> (457) +89.0507 + +> <NAME> (457) +Oxamic acid + +> <PURITY> (457) +98 + +$$$$ +T71609 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BP_UOM> (458) +°C + +> <BRAND> (458) +ALDRICH + +> <CAS_RN> (458) +754-10-9 + +> <CAT_NO> (458) +T71609 + +> <LONGNAME> (458) +pivalamide + +> <MDL_NO> (458) +MFCD00008011 + +> <MF> (458) +C5H11NO + +> <MIN_BP> (458) +212 + +> <MW> (458) +101.148 + +> <NAME> (458) +Trimethylacetamide + +> <PURITY> (458) +98 + +$$$$ +V4765 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BRAND> (459) +SIGMA + +> <CAS_RN> (459) +4171-13-5 + +> <CAT_NO> (459) +V4765 + +> <LONGNAME> (459) +2-ethyl-3-methylpentanamide + +> <MDL_NO> (459) +MFCD00868184 + +> <MF> (459) +C8H17NO + +> <MW> (459) +143.229 + +> <NAME> (459) +Valnoctamide + +> <PURITY> (459) +98 + +$$$$ +V3640 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (460) +SIGMA + +> <CAS_RN> (460) +2430-27-5 + +> <CAT_NO> (460) +V3640 + +> <LONGNAME> (460) +2-propylpentanamide + +> <MDL_NO> (460) +MFCD00051534 + +> <MF> (460) +C8H17NO + +> <MW> (460) +143.229 + +> <NAME> (460) +Valpromide + +> <PURITY> (460) +97 + +$$$$ +144436 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BP_UOM> (461) +°C + +> <BRAND> (461) +ALDRICH + +> <CAS_RN> (461) +563-83-7 + +> <CAT_NO> (461) +144436 + +> <DENSITY> (461) +1.013 + +> <LONGNAME> (461) +2-methylpropanamide + +> <MAX_BP> (461) +220 + +> <MDL_NO> (461) +MFCD00008019 + +> <MF> (461) +C4H9NO + +> <MIN_BP> (461) +216 + +> <MW> (461) +87.1216 + +> <NAME> (461) +Isobutyramide + +> <PURITY> (461) +99 + +$$$$ +370452 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (462) +ALDRICH + +> <CAS_RN> (462) +61189-99-9 + +> <CAT_NO> (462) +370452 + +> <LONGNAME> (462) +2,2-diethoxyacetamide + +> <MDL_NO> (462) +MFCD00044023 + +> <MF> (462) +C6H13NO3 + +> <MW> (462) +147.174 + +> <NAME> (462) +2,2-Diethoxyacetamide + +> <PURITY> (462) +97 + +$$$$ +292923 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BRAND> (463) +ALDRICH + +> <CAS_RN> (463) +65144-02-7 + +> <CAT_NO> (463) +292923 + +> <LONGNAME> (463) +2-hydroxypropanamide + +> <MDL_NO> (463) +MFCD00008017 + +> <MF> (463) +C3H7NO2 + +> <MW> (463) +89.0941 + +> <NAME> (463) +DL-Lactamide + +> <PURITY> (463) +97 + +$$$$ +648744 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -1.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -2.0900 0.0000 O 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (464) +ALDRICH + +> <CAS_RN> (464) +4410-31-5 + +> <CAT_NO> (464) +648744 + +> <LONGNAME> (464) +2-hydroxy-2-phenylacetamide + +> <MDL_NO> (464) +MFCD00025495 + +> <MF> (464) +C8H9NO2 + +> <MW> (464) +151.165 + +> <NAME> (464) +Mandelamide + +> <PURITY> (464) +97 + +$$$$ +108448 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -0.9900 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 3 0 +M END +> <BRAND> (465) +ALDRICH + +> <CAS_RN> (465) +107-91-5 + +> <CAT_NO> (465) +108448 + +> <FP> (465) +419 + +> <FP_UOM> (465) +°F + +> <LONGNAME> (465) +2-cyanoacetamide + +> <MDL_NO> (465) +MFCD00008024 + +> <MF> (465) +C3H4N2O + +> <MW> (465) +84.0776 + +> <NAME> (465) +Cyanoacetamide + +> <PURITY> (465) +99 + +$$$$ +328812 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (466) +ALDRICH + +> <CAS_RN> (466) +5977-14-0 + +> <CAT_NO> (466) +328812 + +> <FP> (466) +235.4 + +> <FP_UOM> (466) +°F + +> <LONGNAME> (466) +3-oxobutanamide + +> <MDL_NO> (466) +MFCD00025528 + +> <MF> (466) +C4H7NO2 + +> <MW> (466) +101.105 + +> <NAME> (466) +Acetoacetamide + +> <PURITY> (466) +97 + +$$$$ +129593 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (467) +ALDRICH + +> <CAS_RN> (467) +108-13-4 + +> <CAT_NO> (467) +129593 + +> <LONGNAME> (467) +malonamide + +> <MDL_NO> (467) +MFCD00008034 + +> <MF> (467) +C3H6N2O2 + +> <MW> (467) +102.093 + +> <NAME> (467) +Malonamide + +> <PURITY> (467) +97 + +$$$$ +63403 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 -3.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (468) +ALDRICH + +> <CAS_RN> (468) +7597-56-0 + +> <CAT_NO> (468) +63403 + +> <LONGNAME> (468) +ethyl 3-amino-3-oxopropanoate + +> <MDL_NO> (468) +MFCD00043150 + +> <MF> (468) +C5H9NO3 + +> <MW> (468) +131.131 + +> <NAME> (468) +Ethyl malonate monoamide + +> <PURITY> (468) +95 + +$$$$ +63407 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 +M END +> <BRAND> (469) +ALDRICH + +> <CAS_RN> (469) +51513-29-2 + +> <CAT_NO> (469) +63407 + +> <LONGNAME> (469) +methyl 3-amino-3-oxopropanoate + +> <MDL_NO> (469) +MFCD00674533 + +> <MF> (469) +C4H7NO3 + +> <MW> (469) +117.104 + +> <NAME> (469) +Methyl malonate monoamide + +> <PURITY> (469) +97 + +$$$$ +124753 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (470) +ALDRICH + +> <CAS_RN> (470) +110-14-5 + +> <CAT_NO> (470) +124753 + +> <LONGNAME> (470) +succinamide + +> <MDL_NO> (470) +MFCD00008042 + +> <MF> (470) +C4H8N2O2 + +> <MW> (470) +116.12 + +> <NAME> (470) +Succinamide + +> <PURITY> (470) +98 + +$$$$ +134376 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (471) +ALDRICH + +> <CAS_RN> (471) +638-32-4 + +> <CAT_NO> (471) +134376 + +> <LONGNAME> (471) +4-amino-4-oxobutanoic acid + +> <MDL_NO> (471) +MFCD00008041 + +> <MF> (471) +C4H7NO3 + +> <MW> (471) +117.104 + +> <NAME> (471) +Succinamic acid + +> <PURITY> (471) +97 + +$$$$ +292893 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -3.5100 0.0000 C 0 0 0 0 0 0 + 2.5900 -4.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -3.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (472) +ALDRICH + +> <CAS_RN> (472) +628-94-4 + +> <CAT_NO> (472) +292893 + +> <LONGNAME> (472) +hexanediamide + +> <MDL_NO> (472) +MFCD00008045 + +> <MF> (472) +C6H12N2O2 + +> <MW> (472) +144.173 + +> <NAME> (472) +Adipamide + +> <PURITY> (472) +98 + +$$$$ +293393 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -3.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (473) +ALDRICH + +> <CAS_RN> (473) +628-02-4 + +> <CAT_NO> (473) +293393 + +> <LONGNAME> (473) +hexanamide + +> <MDL_NO> (473) +MFCD00008046 + +> <MF> (473) +C6H13NO + +> <MW> (473) +115.175 + +> <NAME> (473) +Hexanoamide + +> <PURITY> (473) +98 + +$$$$ +89925 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (474) +SIAL + +> <CAS_RN> (474) +626-97-1 + +> <CAT_NO> (474) +89925 + +> <LONGNAME> (474) +pentanamide + +> <MDL_NO> (474) +MFCD00041895 + +> <MF> (474) +C5H11NO + +> <MW> (474) +101.148 + +> <NAME> (474) +Valeramide + +> <PURITY> (474) +98 + +$$$$ +19240 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (475) +ALDRICH + +> <CAS_RN> (475) +541-35-5 + +> <CAT_NO> (475) +19240 + +> <LONGNAME> (475) +butyramide + +> <MDL_NO> (475) +MFCD00041894 + +> <MF> (475) +C4H9NO + +> <MW> (475) +87.1216 + +> <NAME> (475) +Butyramide + +> <PURITY> (475) +98 + +$$$$ +143936 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (476) +°C + +> <BRAND> (476) +ALDRICH + +> <CAS_RN> (476) +79-05-0 + +> <CAT_NO> (476) +143936 + +> <DENSITY> (476) +1.042 + +> <LONGNAME> (476) +propionamide + +> <MDL_NO> (476) +MFCD00008039 + +> <MF> (476) +C3H7NO + +> <MIN_BP> (476) +213 + +> <MW> (476) +73.0947 + +> <NAME> (476) +Propionamide + +> <PURITY> (476) +97 + +$$$$ +387738 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 O 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9500 0.5500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (477) +ALDRICH + +> <CAS_RN> (477) +17194-82-0 + +> <CAT_NO> (477) +387738 + +> <LONGNAME> (477) +2-(4-hydroxyphenyl)acetamide + +> <MDL_NO> (477) +MFCD00017145 + +> <MF> (477) +C8H9NO2 + +> <MW> (477) +151.165 + +> <NAME> (477) +4-Hydroxyphenylacetamide + +> <PURITY> (477) +99 + +$$$$ +480959 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 +M END +> <BRAND> (478) +ALDRICH + +> <CAS_RN> (478) +598-42-5 + +> <CAT_NO> (478) +480959 + +> <LONGNAME> (478) +2-hydroxyacetamide + +> <MDL_NO> (478) +MFCD00047895 + +> <MF> (478) +C2H5NO2 + +> <MW> (478) +75.0672 + +> <NAME> (478) +Glycolamide + +> <PURITY> (478) +98 + +$$$$ +122637 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 +M END +> <BP_UOM> (479) +°C + +> <BRAND> (479) +ALDRICH + +> <CAS_RN> (479) +60-35-5 + +> <CAT_NO> (479) +122637 + +> <LONGNAME> (479) +acetamide + +> <MDL_NO> (479) +MFCD00008023 + +> <MF> (479) +C2H5NO + +> <MIN_BP> (479) +221 + +> <MW> (479) +59.0678 + +> <NAME> (479) +Acetamide + +> <PURITY> (479) +98 + +$$$$ +148571 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 +M END +> <BP_UOM> (480) +°C + +> <BRAND> (480) +ALDRICH + +> <CAS_RN> (480) +79-06-1 + +> <CAT_NO> (480) +148571 + +> <FP> (480) +280.4 + +> <FP_UOM> (480) +°F + +> <LONGNAME> (480) +acrylamide + +> <MDL_NO> (480) +MFCD00008032 + +> <MF> (480) +C3H5NO + +> <MIN_BP> (480) +125 + +> <MW> (480) +71.0788 + +> <NAME> (480) +Acrylamide + +> <PURITY> (480) +97 + +$$$$ +C80806 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.4900 -4.0400 0.0000 N 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 C 0 0 0 0 0 0 + 2.2200 -4.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (481) +ALDRICH + +> <CAS_RN> (481) +621-79-4 + +> <CAT_NO> (481) +C80806 + +> <LONGNAME> (481) +(2E)-3-phenyl-2-propenamide + +> <MDL_NO> (481) +MFCD00008033 + +> <MF> (481) +C9H9NO + +> <MW> (481) +147.177 + +> <NAME> (481) +Cinnamamide, predominantly trans + +> <PURITY> (481) +97 + +$$$$ +445495 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (482) +ALDRICH + +> <CAS_RN> (482) +557-24-4 + +> <CAT_NO> (482) +445495 + +> <LONGNAME> (482) +(2Z)-4-amino-4-oxo-2-butenoic acid + +> <MDL_NO> (482) +MFCD00082354 + +> <MF> (482) +C4H5NO3 + +> <MW> (482) +115.089 + +> <NAME> (482) +Maleamic acid + +$$$$ +434639 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + -2.3900 0.7600 0.0000 N 0 0 0 0 0 0 + -1.5200 1.2600 0.0000 C 0 0 0 0 0 0 + -1.5200 2.2600 0.0000 O 0 0 0 0 0 0 + -0.6500 0.7600 0.0000 C 0 0 2 0 0 0 + -0.0900 0.4300 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.9800 0.1900 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.5200 0.0000 C 0 0 0 0 0 0 + 0.3500 -0.9400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 +M END +> <BRAND> (483) +ALDRICH + +> <CAS_RN> (483) +75885-58-4 + +> <CAT_NO> (483) +434639 + +> <LONGNAME> (483) +(1S)-2,2-dimethylcyclopropanecarboxamide + +> <MDL_NO> (483) +MFCD00216614 + +> <MF> (483) +C6H11NO + +> <MW> (483) +113.159 + +> <NAME> (483) +(S)-(+)-2,2-Dimethylcyclopropanecarboxamide + +> <PURITY> (483) +98 + +$$$$ +679410 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + -2.3900 0.7600 0.0000 N 0 0 0 0 0 0 + -1.5200 1.2600 0.0000 C 0 0 0 0 0 0 + -1.5200 2.2600 0.0000 O 0 0 0 0 0 0 + -0.6500 0.7600 0.0000 C 0 0 1 0 0 0 + -0.0900 0.4300 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.9800 0.1900 0.0000 C 0 0 0 0 0 0 + -0.8600 -0.5200 0.0000 C 0 0 0 0 0 0 + 0.3500 -0.9400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 +M END +> <BRAND> (484) +ALDRICH + +> <CAS_RN> (484) +106462-18-4 + +> <CAT_NO> (484) +679410 + +> <LONGNAME> (484) +(1R)-2,2-dimethylcyclopropanecarboxamide + +> <MDL_NO> (484) +MFCD08543439 + +> <MF> (484) +C6H11NO + +> <MW> (484) +113.159 + +> <NAME> (484) +(R)-(-)-2,2-Dimethylcyclopropane-1-carboxamide + +> <PURITY> (484) +97 + +$$$$ +573310 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + -1.2100 1.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 2.4000 0.0000 C 0 0 0 0 0 0 + -0.3500 3.4000 0.0000 O 0 0 0 0 0 0 + 0.5200 1.9000 0.0000 C 0 0 1 0 0 0 + 1.0800 1.5700 0.0000 H 0 0 0 0 0 0 + 0.6300 0.9000 0.0000 O 0 0 0 0 0 0 + 1.6000 0.7000 0.0000 C 0 0 0 0 0 0 + 2.1100 1.5600 0.0000 C 0 0 0 0 0 0 + 1.4300 2.3100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 1 + 4 6 1 0 + 4 9 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (485) +ALDRICH + +> <CAS_RN> (485) +498573-81-2 + +> <CAT_NO> (485) +573310 + +> <LONGNAME> (485) +(2S)-tetrahydro-2-furancarboxamide + +> <MDL_NO> (485) +MFCD04039924 + +> <MF> (485) +C5H9NO2 + +> <MW> (485) +115.132 + +> <NAME> (485) +(S)-(-)-Tetrahydrofuran-2-carboxamide + +> <PURITY> (485) +97 + +$$$$ +439517 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.3500 0.9400 0.0000 C 0 0 0 0 0 0 + 0.6400 -0.7700 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.7600 0.0000 C 0 0 0 0 0 0 + -1.2400 -0.6500 0.0000 O 0 0 0 0 0 0 + -0.3200 -1.7000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (486) +ALDRICH + +> <CAS_RN> (486) +6914-74-5 + +> <CAT_NO> (486) +439517 + +> <LONGNAME> (486) +1-(aminocarbonyl)cyclopropanecarboxylic acid + +> <MDL_NO> (486) +MFCD00190650 + +> <MF> (486) +C5H7NO3 + +> <MW> (486) +129.115 + +> <NAME> (486) +1-(Aminocarbonyl)-1-cyclopropanecarboxylic acid + +> <PURITY> (486) +97 + +$$$$ +596434 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -3.6200 1.3800 0.0000 N 0 0 0 0 0 0 + -2.7500 1.8800 0.0000 C 0 0 0 0 0 0 + -2.7500 2.8800 0.0000 O 0 0 0 0 0 0 + -1.8800 1.3800 0.0000 C 0 0 0 0 0 0 + -2.3000 0.4700 0.0000 C 0 0 0 0 0 0 + -1.4000 0.0500 0.0000 C 0 0 0 0 0 0 + -0.9800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.5500 2.3200 0.0000 C 0 0 0 0 0 0 + -0.5700 2.5000 0.0000 O 0 0 0 0 0 0 + -2.2000 3.0800 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 7 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (487) +ALDRICH + +> <CAS_RN> (487) +33582-68-2 + +> <CAT_NO> (487) +596434 + +> <LONGNAME> (487) +1,1-cyclobutanedicarboxamide + +> <MDL_NO> (487) +MFCD00462212 + +> <MF> (487) +C6H10N2O2 + +> <MW> (487) +142.158 + +> <NAME> (487) +Cyclobutane-1,1-dicarboxamide + +$$$$ +556998 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 C 0 0 0 0 0 0 + -2.8800 -0.9300 0.0000 O 0 0 0 0 0 0 + -2.0000 -2.4200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (488) +ALDRICH + +> <CAS_RN> (488) +88-97-1 + +> <CAT_NO> (488) +556998 + +> <LONGNAME> (488) +2-(aminocarbonyl)benzoic acid + +> <MDL_NO> (488) +MFCD00025476 + +> <MF> (488) +C8H7NO3 + +> <MW> (488) +165.148 + +> <NAME> (488) +Phthalamic acid + +> <PURITY> (488) +97 + +$$$$ +260827 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (489) +ALDRICH + +> <CAS_RN> (489) +527-85-5 + +> <CAT_NO> (489) +260827 + +> <LONGNAME> (489) +2-methylbenzamide + +> <MDL_NO> (489) +MFCD00007982 + +> <MF> (489) +C8H9NO + +> <MW> (489) +135.166 + +> <NAME> (489) +2-Methylbenzamide + +> <PURITY> (489) +98 + +$$$$ +E4402 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 O 0 0 0 0 0 0 + -2.0000 -2.4200 0.0000 C 0 0 0 0 0 0 + -2.8600 -2.9300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BRAND> (490) +ALDRICH + +> <CAS_RN> (490) +938-73-8 + +> <CAT_NO> (490) +E4402 + +> <LONGNAME> (490) +2-ethoxybenzamide + +> <MDL_NO> (490) +MFCD00007977 + +> <MF> (490) +C9H11NO2 + +> <MW> (490) +165.192 + +> <NAME> (490) +2-Ethoxybenzamide + +> <PURITY> (490) +97 + +$$$$ +860417 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (491) +ALDRICH + +> <CAS_RN> (491) +65-45-2 + +> <CAT_NO> (491) +860417 + +> <LONGNAME> (491) +salicylamide + +> <MDL_NO> (491) +MFCD00007978 + +> <MF> (491) +C7H7NO2 + +> <MW> (491) +137.138 + +> <NAME> (491) +Salicylamide + +> <PURITY> (491) +99 + +$$$$ +349828 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 N 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 11 1 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (492) +ALDRICH + +> <CAS_RN> (492) +35441-11-3 + +> <CAT_NO> (492) +349828 + +> <LONGNAME> (492) +2,6-dihydroxynicotinamide + +> <MDL_NO> (492) +MFCD00239429 + +> <MF> (492) +C6H6N2O3 + +> <MW> (492) +154.125 + +> <NAME> (492) +2,6-Dihydroxynicotinamide + +> <PURITY> (492) +95 + +$$$$ +566039 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2300 0.9700 0.0000 O 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 12 1 0 + 7 8 2 0 + 7 11 1 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BRAND> (493) +ALDRICH + +> <CAS_RN> (493) +618-73-5 + +> <CAT_NO> (493) +566039 + +> <LONGNAME> (493) +3,4,5-trihydroxybenzamide + +> <MDL_NO> (493) +MFCD00014800 + +> <MF> (493) +C7H7NO4 + +> <MW> (493) +169.137 + +> <NAME> (493) +3,4,5-Trihydroxybenzamide + +> <PURITY> (493) +98 + +$$$$ +260819 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (494) +ALDRICH + +> <CAS_RN> (494) +618-47-3 + +> <CAT_NO> (494) +260819 + +> <LONGNAME> (494) +3-methylbenzamide + +> <MDL_NO> (494) +MFCD00007990 + +> <MF> (494) +C8H9NO + +> <MW> (494) +135.166 + +> <NAME> (494) +3-Methylbenzamide + +> <PURITY> (494) +99 + +$$$$ +N8153 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 N 0 0 0 0 0 0 + 0.5700 -2.9100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 +M END +> <BRAND> (495) +SIAL + +> <CAS_RN> (495) +144189-66-2 + +> <CAT_NO> (495) +N8153 + +> <LONGNAME> (495) +3-nitrosobenzamide + +> <MDL_NO> (495) +MFCD00214342 + +> <MF> (495) +C7H6N2O2 + +> <MW> (495) +150.137 + +> <NAME> (495) +3-Nitrosobenzamide + +> <PURITY> (495) +98 + +$$$$ +M10050 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 O 0 0 0 0 0 0 + 0.5700 -2.9100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (496) +ALDRICH + +> <CAS_RN> (496) +5813-86-5 + +> <CAT_NO> (496) +M10050 + +> <LONGNAME> (496) +3-methoxybenzamide + +> <MDL_NO> (496) +MFCD00007986 + +> <MF> (496) +C8H9NO2 + +> <MW> (496) +151.165 + +> <NAME> (496) +3-Methoxybenzamide + +> <PURITY> (496) +97 + +$$$$ +260797 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (497) +ALDRICH + +> <CAS_RN> (497) +619-55-6 + +> <CAT_NO> (497) +260797 + +> <LONGNAME> (497) +4-methylbenzamide + +> <MDL_NO> (497) +MFCD00008002 + +> <MF> (497) +C8H9NO + +> <MW> (497) +135.166 + +> <NAME> (497) +p-Toluamide + +> <PURITY> (497) +99 + +$$$$ +288853 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1.3600 2.4600 0.0000 C 0 0 0 0 0 0 + 1.3600 3.4600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BRAND> (498) +ALDRICH + +> <CAS_RN> (498) +55836-71-0 + +> <CAT_NO> (498) +288853 + +> <LONGNAME> (498) +4-ethoxybenzamide + +> <MDL_NO> (498) +MFCD00007996 + +> <MF> (498) +C9H11NO2 + +> <MW> (498) +165.192 + +> <NAME> (498) +4-Ethoxybenzamide + +> <PURITY> (498) +97 + +$$$$ +M10069 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1.3500 2.4600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (499) +ALDRICH + +> <CAS_RN> (499) +3424-93-9 + +> <CAT_NO> (499) +M10069 + +> <LONGNAME> (499) +4-methoxybenzamide + +> <MDL_NO> (499) +MFCD00007995 + +> <MF> (499) +C8H9NO2 + +> <MW> (499) +151.165 + +> <NAME> (499) +4-Methoxybenzamide + +> <PURITY> (499) +98 + +$$$$ +270253 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (500) +ALDRICH + +> <CAS_RN> (500) +619-57-8 + +> <CAT_NO> (500) +270253 + +> <LONGNAME> (500) +4-hydroxybenzamide + +> <MDL_NO> (500) +MFCD00007997 + +> <MF> (500) +C7H7NO2 + +> <MW> (500) +137.138 + +> <NAME> (500) +4-Hydroxybenzamide + +> <PURITY> (500) +98 + +$$$$ +135828 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (501) +ALDRICH + +> <CAS_RN> (501) +55-21-0 + +> <CAT_NO> (501) +135828 + +> <FP> (501) +356 + +> <FP_UOM> (501) +°F + +> <LONGNAME> (501) +benzamide + +> <MDL_NO> (501) +MFCD00007968 + +> <MF> (501) +C7H7NO + +> <MW> (501) +121.139 + +> <NAME> (501) +Benzamide + +> <PURITY> (501) +99 + +$$$$ +I17451 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 N 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (502) +ALDRICH + +> <CAS_RN> (502) +1453-82-3 + +> <CAT_NO> (502) +I17451 + +> <LONGNAME> (502) +isonicotinamide + +> <MDL_NO> (502) +MFCD00006432 + +> <MF> (502) +C6H6N2O + +> <MW> (502) +122.126 + +> <NAME> (502) +Isonicotinamide + +> <PURITY> (502) +99 + +$$$$ +284769 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 N 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (503) +ALDRICH + +> <CAS_RN> (503) +6960-22-1 + +> <CAT_NO> (503) +284769 + +> <LONGNAME> (503) +6-methylnicotinamide + +> <MDL_NO> (503) +MFCD00006342 + +> <MF> (503) +C7H8N2O + +> <MW> (503) +136.153 + +> <NAME> (503) +6-Methylpyridine-3-carboxamide + +> <PURITY> (503) +98 + +$$$$ +328561 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 N 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2300 -1.0400 0.0000 C 0 0 0 0 0 0 + -1.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + -2.1000 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (504) +ALDRICH + +> <CAS_RN> (504) +4663-98-3 + +> <CAT_NO> (504) +328561 + +> <LONGNAME> (504) +3,4-pyridinedicarboxamide + +> <MDL_NO> (504) +MFCD00013452 + +> <MF> (504) +C7H7N3O2 + +> <MW> (504) +165.151 + +> <NAME> (504) +3,4-Pyridinedicarboxamide + +> <PURITY> (504) +98 + +$$$$ +240206 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 N 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (505) +ALDRICH + +> <CAS_RN> (505) +98-92-0 + +> <CAT_NO> (505) +240206 + +> <FP> (505) +302 + +> <FP_UOM> (505) +°F + +> <LONGNAME> (505) +nicotinamide + +> <MDL_NO> (505) +MFCD00006395 + +> <MF> (505) +C6H6N2O + +> <MW> (505) +122.126 + +> <NAME> (505) +Nicotinamide + +> <PURITY> (505) +99 + +$$$$ +464902 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 C 0 0 0 0 0 0 + -1.1500 -2.9100 0.0000 O 0 0 0 0 0 0 + 0.5800 -2.9100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (506) +ALDRICH + +> <CAS_RN> (506) +4663-97-2 + +> <CAT_NO> (506) +464902 + +> <LONGNAME> (506) +2,6-pyridinedicarboxamide + +> <MDL_NO> (506) +MFCD00674100 + +> <MF> (506) +C7H7N3O2 + +> <MW> (506) +165.151 + +> <NAME> (506) +2,6-Pyridinedicarboxamide + +> <PURITY> (506) +97 + +$$$$ +646423 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2300 -1.0400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (507) +ALDRICH + +> <CAS_RN> (507) +933-90-4 + +> <CAT_NO> (507) +646423 + +> <LONGNAME> (507) +3-hydroxy-2-pyridinecarboxamide + +> <MDL_NO> (507) +MFCD00006302 + +> <MF> (507) +C6H6N2O2 + +> <MW> (507) +138.126 + +> <NAME> (507) +3-Hydroxypicolinamide + +> <PURITY> (507) +98 + +$$$$ +104051 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (508) +ALDRICH + +> <CAS_RN> (508) +1452-77-3 + +> <CAT_NO> (508) +104051 + +> <LONGNAME> (508) +2-pyridinecarboxamide + +> <MDL_NO> (508) +MFCD00023483 + +> <MF> (508) +C6H6N2O + +> <MW> (508) +122.126 + +> <NAME> (508) +Picolinamide + +> <PURITY> (508) +98 + +$$$$ +P56151 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 N 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2300 -1.0400 0.0000 C 0 0 0 0 0 0 + -1.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + -2.1000 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (509) +ALDRICH + +> <CAS_RN> (509) +6164-78-9 + +> <CAT_NO> (509) +P56151 + +> <LONGNAME> (509) +2,3-pyrazinedicarboxamide + +> <MDL_NO> (509) +MFCD00006133 + +> <MF> (509) +C6H6N4O2 + +> <MW> (509) +166.139 + +> <NAME> (509) +2,3-Pyrazinedicarboxamide + +> <PURITY> (509) +95 + +$$$$ +40751 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 N 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (510) +SIAL + +> <CAS_RN> (510) +98-96-4 + +> <CAT_NO> (510) +40751 + +> <LONGNAME> (510) +2-pyrazinecarboxamide + +> <MDL_NO> (510) +MFCD00006132 + +> <MF> (510) +C5H5N3O + +> <MW> (510) +123.114 + +> <NAME> (510) +Pyrazinecarboxamide + +> <PURITY> (510) +98.5 + +$$$$ +227293 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (511) +ALDRICH + +> <CAS_RN> (511) +1122-56-1 + +> <CAT_NO> (511) +227293 + +> <LONGNAME> (511) +cyclohexanecarboxamide + +> <MDL_NO> (511) +MFCD00009693 + +> <MF> (511) +C7H13NO + +> <MW> (511) +127.186 + +> <NAME> (511) +Cyclohexanecarboxamide + +> <PURITY> (511) +97 + +$$$$ +04704 + 10061613032D +http://www.chemnavigator.com + 6 6 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 5 6 1 0 +M END +> <BRAND> (512) +SIAL + +> <CAS_RN> (512) +5694-00-8 + +> <CAT_NO> (512) +04704 + +> <LONGNAME> (512) +2-oxiranecarboxamide + +> <MDL_NO> (512) +MFCD00468053 + +> <MF> (512) +C3H5NO2 + +> <MW> (512) +87.0782 + +> <NAME> (512) +Glycidamide + +> <PURITY> (512) +96 + +$$$$ +436801 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 2 0 0 0 + 1.4300 -0.8300 0.0000 H 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 +M END +> <BRAND> (513) +ALDRICH + +> <CAS_RN> (513) +598-81-2 + +> <CAT_NO> (513) +436801 + +> <LONGNAME> (513) +(2R)-2-hydroxypropanamide + +> <MDL_NO> (513) +MFCD00210310 + +> <MF> (513) +C3H7NO2 + +> <MW> (513) +89.0941 + +> <NAME> (513) +(R)-(+)-Lactamide + +> <PURITY> (513) +97 + +$$$$ +711497 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.2300 2.0400 0.0000 N 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 C 0 0 0 0 0 0 + -1.3600 3.5400 0.0000 O 0 0 0 0 0 0 + -0.5000 2.0400 0.0000 C 0 0 2 0 0 0 + 0.0700 1.7100 0.0000 H 0 0 0 0 0 0 + 0.3700 2.5400 0.0000 O 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (514) +ALDRICH + +> <CAS_RN> (514) +24008-62-6 + +> <CAT_NO> (514) +711497 + +> <LONGNAME> (514) +(2R)-2-hydroxy-2-phenylethanamide + +> <MDL_NO> (514) +MFCD10566026 + +> <MF> (514) +C8H9NO2 + +> <MW> (514) +151.165 + +> <NAME> (514) +(R)-(-)-Mandelamide + +> <PURITY> (514) +97 + +$$$$ +436828 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 1 0 0 0 + 1.4300 -0.8300 0.0000 H 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 +M END +> <BRAND> (515) +ALDRICH + +> <CAS_RN> (515) +89673-71-2 + +> <CAT_NO> (515) +436828 + +> <LONGNAME> (515) +(2S)-2-hydroxypropanamide + +> <MDL_NO> (515) +MFCD00198010 + +> <MF> (515) +C3H7NO2 + +> <MW> (515) +89.0941 + +> <NAME> (515) +(S)-(-)-Lactamide + +> <PURITY> (515) +97 + +$$$$ +711543 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.2300 2.0400 0.0000 N 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 C 0 0 0 0 0 0 + -1.3600 3.5400 0.0000 O 0 0 0 0 0 0 + -0.5000 2.0400 0.0000 C 0 0 1 0 0 0 + 0.0700 1.7100 0.0000 H 0 0 0 0 0 0 + 0.3700 2.5400 0.0000 O 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (516) +ALDRICH + +> <CAS_RN> (516) +24008-63-7 + +> <CAT_NO> (516) +711543 + +> <LONGNAME> (516) +(2S)-2-hydroxy-2-phenylethanamide + +> <MDL_NO> (516) +MFCD08704381 + +> <MF> (516) +C8H9NO2 + +> <MW> (516) +151.165 + +> <NAME> (516) +(S)-(+)-Mandelamide + +> <PURITY> (516) +97 + +$$$$ +A96606 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (517) +ALDRICH + +> <CAS_RN> (517) +123-77-3 + +> <CAT_NO> (517) +A96606 + +> <LONGNAME> (517) +(E)-1,2-diazenedicarboxamide + +> <MDL_NO> (517) +MFCD00007958 + +> <MF> (517) +C2H4N4O2 + +> <MW> (517) +116.079 + +> <NAME> (517) +Azodicarboxamide + +> <PURITY> (517) +97 + +$$$$ +289132 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 O 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 3.3200 1.9100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 1 0 +M END +> <BRAND> (518) +ALDRICH + +> <CAS_RN> (518) +124-43-6 + +> <CAT_NO> (518) +289132 + +> <MDL_NO> (518) +MFCD00013119 + +> <MF> (518) +CH4N2O · H2O2 + +> <MW> (518) +94.0702 + +> <NAME> (518) +Urea hydrogen peroxide + +> <PURITY> (518) +97 + +$$$$ +08582 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 +M END +> <BRAND> (519) +SIAL + +> <CAS_RN> (519) +57-13-6 + +> <CAT_NO> (519) +08582 + +> <LONGNAME> (519) +urea + +> <MDL_NO> (519) +MFCD00008022 + +> <MF> (519) +CH4N2O + +> <MW> (519) +60.0556 + +> <NAME> (519) +Urea solution + +$$$$ +U1753 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 O 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 3.3200 1.9100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 5 6 1 0 +M END +> <BRAND> (520) +SIGMA + +> <CAS_RN> (520) +124-43-6 + +> <CAT_NO> (520) +U1753 + +> <MDL_NO> (520) +MFCD00013119 + +> <MF> (520) +CH4N2O · H2O2 + +> <MW> (520) +94.0702 + +> <NAME> (520) +Hydrogen peroxide–Urea adduct + +> <PURITY> (520) +97 + +$$$$ +51456 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 +M END +> <BRAND> (521) +SIGMA + +> <CAS_RN> (521) +57-13-6 + +> <CAT_NO> (521) +51456 + +> <DENSITY> (521) +1.335 + +> <LONGNAME> (521) +urea + +> <MDL_NO> (521) +MFCD00008022 + +> <MF> (521) +CH4N2O + +> <MW> (521) +60.0556 + +> <NAME> (521) +Urea + +> <PURITY> (521) +99.5 + +$$$$ +167398 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 +M END +> <BRAND> (522) +ALDRICH + +> <CAS_RN> (522) +4248-19-5 + +> <CAT_NO> (522) +167398 + +> <LONGNAME> (522) +tert-butyl carbamate + +> <MDL_NO> (522) +MFCD00007962 + +> <MF> (522) +C5H11NO2 + +> <MW> (522) +117.148 + +> <NAME> (522) +tert-Butyl carbamate + +> <PURITY> (522) +98 + +$$$$ +B90807 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -3.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (523) +ALDRICH + +> <CAS_RN> (523) +592-35-8 + +> <CAT_NO> (523) +B90807 + +> <FP> (523) +228.2 + +> <FP_UOM> (523) +°F + +> <LONGNAME> (523) +butyl carbamate + +> <MDL_NO> (523) +MFCD00007967 + +> <MF> (523) +C5H11NO2 + +> <MW> (523) +117.148 + +> <NAME> (523) +Butyl carbamate + +> <PURITY> (523) +98 + +$$$$ +94300 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (524) +°C + +> <BRAND> (524) +ALDRICH + +> <CAS_RN> (524) +51-79-6 + +> <CAT_NO> (524) +94300 + +> <FP> (524) +197.6 + +> <FP_UOM> (524) +°F + +> <LONGNAME> (524) +ethyl carbamate + +> <MAX_BP> (524) +184 + +> <MDL_NO> (524) +MFCD00007966 + +> <MF> (524) +C3H7NO2 + +> <MIN_BP> (524) +182 + +> <MW> (524) +89.0941 + +> <NAME> (524) +Urethane + +> <PURITY> (524) +99 + +$$$$ +736686 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 +M END +> <BRAND> (525) +ALDRICH + +> <CAS_RN> (525) +2114-11-6 + +> <CAT_NO> (525) +736686 + +> <DENSITY> (525) +1.077 + +> <FP> (525) +212 + +> <FP_UOM> (525) +°F + +> <LONGNAME> (525) +allyl carbamate + +> <MDL_NO> (525) +MFCD00025468 + +> <MF> (525) +C4H7NO2 + +> <MW> (525) +101.105 + +> <NAME> (525) +Allyl carbamate + +> <PURITY> (525) +95 + +$$$$ +B18200 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.4900 -4.0400 0.0000 N 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 C 0 0 0 0 0 0 + 2.2200 -4.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (526) +ALDRICH + +> <CAS_RN> (526) +621-84-1 + +> <CAT_NO> (526) +B18200 + +> <LONGNAME> (526) +benzyl carbamate + +> <MDL_NO> (526) +MFCD00007965 + +> <MF> (526) +C8H9NO2 + +> <MW> (526) +151.165 + +> <NAME> (526) +Benzyl carbamate + +> <PURITY> (526) +99 + +$$$$ +246352 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (527) +°C + +> <BRAND> (527) +ALDRICH + +> <CAS_RN> (527) +598-55-0 + +> <CAT_NO> (527) +246352 + +> <LONGNAME> (527) +methyl carbamate + +> <MAX_BP> (527) +177 + +> <MDL_NO> (527) +MFCD00007964 + +> <MF> (527) +C2H5NO2 + +> <MIN_BP> (527) +176 + +> <MW> (527) +75.0672 + +> <NAME> (527) +Methyl carbamate + +> <PURITY> (527) +98 + +$$$$ +E3258 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.4500 2.1200 0.0000 N 0 0 0 0 0 0 + -0.5800 2.6200 0.0000 C 0 0 0 0 0 0 + -0.5800 3.6200 0.0000 O 0 0 0 0 0 0 + 0.2800 2.1200 0.0000 O 0 0 0 0 0 0 + 0.2800 1.1200 0.0000 C 0 0 0 0 0 0 + -0.7100 1.2800 0.0000 C 0 0 0 0 0 0 + -1.3400 0.5200 0.0000 C 0 0 0 0 0 0 + -1.0000 -0.4200 0.0000 C 0 0 0 0 0 0 + -0.0200 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.6300 0.1800 0.0000 C 0 0 0 0 0 0 + 1.2700 1.3000 0.0000 C 0 0 0 0 0 0 + 2.2500 1.4800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 1 0 + 5 11 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 11 12 3 0 +M END +> <BRAND> (528) +SIAL + +> <CAS_RN> (528) +126-52-3 + +> <CAT_NO> (528) +E3258 + +> <LONGNAME> (528) +1-ethynylcyclohexyl carbamate + +> <MDL_NO> (528) +MFCD00063343 + +> <MF> (528) +C9H13NO2 + +> <MW> (528) +167.208 + +> <NAME> (528) +Ethinamate + +$$$$ +P21404 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 O 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (529) +ALDRICH + +> <CAS_RN> (529) +622-46-8 + +> <CAT_NO> (529) +P21404 + +> <LONGNAME> (529) +phenyl carbamate + +> <MDL_NO> (529) +MFCD00007961 + +> <MF> (529) +C7H7NO2 + +> <MW> (529) +137.138 + +> <NAME> (529) +Phenyl carbamate + +> <PURITY> (529) +97 + +$$$$ +292834 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 O 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 O 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 +M END +> <BRAND> (530) +ALDRICH + +> <CAS_RN> (530) +1111-78-0 + +> <CAT_NO> (530) +292834 + +> <LONGNAME> (530) +carbamic acid ammoniate + +> <MDL_NO> (530) +MFCD00013010 + +> <MF> (530) +CH6N2O2 + +> <MW> (530) +78.0708 + +> <NAME> (530) +Ammonium carbamate + +> <PURITY> (530) +99 + +$$$$ +163880 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 7 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 3 0 + 7 8 3 0 +M END +> <BRAND> (531) +ALDRICH + +> <CAS_RN> (531) +1187-42-4 + +> <CAT_NO> (531) +163880 + +> <LONGNAME> (531) +(2Z)-2,3-diamino-2-butenedinitrile + +> <MDL_NO> (531) +MFCD00001870 + +> <MF> (531) +C4H4N4 + +> <MW> (531) +108.103 + +> <NAME> (531) +Diaminomaleonitrile + +> <PURITY> (531) +98 + +$$$$ +117641 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 3 0 +M END +> <BRAND> (532) +ALDRICH + +> <CAS_RN> (532) +1118-61-2 + +> <CAT_NO> (532) +117641 + +> <LONGNAME> (532) +(2E)-3-amino-2-butenenitrile + +> <MDL_NO> (532) +MFCD00008071 + +> <MF> (532) +C4H6N2 + +> <MW> (532) +82.105 + +> <NAME> (532) +3-Aminocrotononitrile + +> <PURITY> (532) +96 + +$$$$ +691003 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (533) +ALDRICH + +> <CAS_RN> (533) +1118-66-7 + +> <CAT_NO> (533) +691003 + +> <LONGNAME> (533) +(3E)-4-amino-3-penten-2-one + +> <MDL_NO> (533) +MFCD00043715 + +> <MF> (533) +C5H9NO + +> <MW> (533) +99.1326 + +> <NAME> (533) +4-Amino-3-penten-2-one + +> <PURITY> (533) +96.5 + +$$$$ +129712 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 8 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 +M END +> <BRAND> (534) +ALDRICH + +> <CAS_RN> (534) +14205-39-1 + +> <CAT_NO> (534) +129712 + +> <FP> (534) +195.8 + +> <FP_UOM> (534) +°F + +> <LONGNAME> (534) +methyl (2E)-3-amino-2-butenoate + +> <MDL_NO> (534) +MFCD00008072 + +> <MF> (534) +C5H9NO2 + +> <MW> (534) +115.132 + +> <NAME> (534) +Methyl 3-aminocrotonate + +> <PURITY> (534) +97 + +$$$$ +E10807 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 -3.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 9 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (535) +°C + +> <BRAND> (535) +ALDRICH + +> <CAS_RN> (535) +626-34-6 + +> <CAT_NO> (535) +E10807 + +> <DENSITY> (535) +1.022 + +> <FP> (535) +206.6 + +> <FP_UOM> (535) +°F + +> <LONGNAME> (535) +ethyl (2Z)-3-amino-2-butenoate + +> <MAX_BP> (535) +215 + +> <MDL_NO> (535) +MFCD02730138 + +> <MF> (535) +C6H11NO2 + +> <MIN_BP> (535) +210 + +> <MW> (535) +129.159 + +> <NAME> (535) +Ethyl 3-aminocrotonate + +> <PURITY> (535) +98 + +$$$$ +M6001 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.4900 0.8700 0.0000 C 0 0 0 0 0 0 + -2.0000 0.0100 0.0000 O 0 0 0 0 0 0 + -1.9900 1.7400 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (536) +SIGMA + +> <CAS_RN> (536) +2792-66-7 + +> <CAT_NO> (536) +M6001 + +> <LONGNAME> (536) +2-methylaspartic acid + +> <MDL_NO> (536) +MFCD00056709 + +> <MF> (536) +C5H9NO4 + +> <MW> (536) +147.131 + +> <NAME> (536) +alpha-Methyl-DL-aspartic acid + +$$$$ +O6000 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 C 0 0 0 0 0 0 + -0.8600 2.2300 0.0000 C 0 0 0 0 0 0 + 0.8700 1.2300 0.0000 C 0 0 0 0 0 0 + 0.5000 2.6000 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BP_UOM> (537) +°C + +> <BRAND> (537) +ALDRICH + +> <CAS_RN> (537) +107-45-9 + +> <CAT_NO> (537) +O6000 + +> <DENSITY> (537) +0.805 + +> <FP> (537) +91.4 + +> <FP_UOM> (537) +°F + +> <LONGNAME> (537) +2,4,4-trimethyl-2-pentanamine + +> <MAX_BP> (537) +143 + +> <MDL_NO> (537) +MFCD00008053 + +> <MF> (537) +C8H19N + +> <MIN_BP> (537) +137 + +> <MW> (537) +129.246 + +> <NAME> (537) +tert-Octylamine + +> <PURITY> (537) +95 + +$$$$ +176990 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 +M END +> <BP_UOM> (538) +°C + +> <BRAND> (538) +ALDRICH + +> <CAS_RN> (538) +594-39-8 + +> <CAT_NO> (538) +176990 + +> <DENSITY> (538) +0.746 + +> <FP> (538) +30.2 + +> <FP_UOM> (538) +°F + +> <LONGNAME> (538) +tert-pentylamine + +> <MDL_NO> (538) +MFCD00008056 + +> <MF> (538) +C5H13N + +> <MIN_BP> (538) +77 + +> <MW> (538) +87.1649 + +> <NAME> (538) +tert-Amylamine + +> <PURITY> (538) +98 + +$$$$ +154563 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.7300 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 7 1 0 + 3 4 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (539) +°C + +> <BRAND> (539) +ALDRICH + +> <CAS_RN> (539) +77-86-1 + +> <CAT_NO> (539) +154563 + +> <LONGNAME> (539) +2-amino-2-(hydroxymethyl)-1,3-propanediol + +> <MAX_BP> (539) +220 + +> <MDL_NO> (539) +MFCD00004679 + +> <MF> (539) +C4H11NO3 + +> <MIN_BP> (539) +219 + +> <MW> (539) +121.136 + +> <NAME> (539) +Tris(hydroxymethyl)aminomethane + +> <PURITY> (539) +99.9 + +$$$$ +04577 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.7300 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 7 1 0 + 3 4 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (540) +°C + +> <BRAND> (540) +SIAL + +> <CAS_RN> (540) +77-86-1 + +> <CAT_NO> (540) +04577 + +> <LONGNAME> (540) +2-amino-2-(hydroxymethyl)-1,3-propanediol + +> <MAX_BP> (540) +220 + +> <MDL_NO> (540) +MFCD00004679 + +> <MF> (540) +C4H11NO3 + +> <MIN_BP> (540) +219 + +> <MW> (540) +121.136 + +> <NAME> (540) +Trizma(R) base + +$$$$ +93350 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.7300 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 7 1 0 + 3 4 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (541) +°C + +> <BRAND> (541) +SIGMA + +> <CAS_RN> (541) +77-86-1 + +> <CAT_NO> (541) +93350 + +> <LONGNAME> (541) +2-amino-2-(hydroxymethyl)-1,3-propanediol + +> <MAX_BP> (541) +220 + +> <MDL_NO> (541) +MFCD00004679 + +> <MF> (541) +C4H11NO3 + +> <MIN_BP> (541) +219 + +> <MW> (541) +121.136 + +> <NAME> (541) +Trizma(R) base + +> <PURITY> (541) +99.7 + +$$$$ +08569 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.7300 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 7 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BP_UOM> (542) +°C + +> <BRAND> (542) +SIAL + +> <CAS_RN> (542) +115-69-5 + +> <CAT_NO> (542) +08569 + +> <LONGNAME> (542) +2-amino-2-methyl-1,3-propanediol + +> <MDL_NO> (542) +MFCD00004678 + +> <MF> (542) +C4H11NO2 + +> <MIN_BP> (542) +151 + +> <MW> (542) +105.137 + +> <NAME> (542) +2-Amino-2-methyl-1,3-propanediol + +> <PURITY> (542) +99.5 + +$$$$ +M6877 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.4900 0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (543) +SIGMA + +> <CAS_RN> (543) +5424-29-3 + +> <CAT_NO> (543) +M6877 + +> <LONGNAME> (543) +2-methylserine + +> <MDL_NO> (543) +MFCD00021680 + +> <MF> (543) +C4H9NO3 + +> <MW> (543) +119.12 + +> <NAME> (543) +alpha-Methyl-DL-serine + +$$$$ +A65182 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 +M END +> <BP_UOM> (544) +°C + +> <BRAND> (544) +ALDRICH + +> <CAS_RN> (544) +124-68-5 + +> <CAT_NO> (544) +A65182 + +> <DENSITY> (544) +0.934 + +> <FP> (544) +154.4 + +> <FP_UOM> (544) +°F + +> <LONGNAME> (544) +2-amino-2-methyl-1-propanol + +> <MDL_NO> (544) +MFCD00008051 + +> <MF> (544) +C4H11NO + +> <MIN_BP> (544) +165 + +> <MW> (544) +89.1374 + +> <NAME> (544) +2-Amino-2-methyl-1-propanol + +> <PURITY> (544) +90 + +$$$$ +687189 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.3700 1.3700 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.3700 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 3 0 +M END +> <BP_UOM> (545) +°C + +> <BRAND> (545) +ALDRICH + +> <CAS_RN> (545) +2978-58-7 + +> <CAT_NO> (545) +687189 + +> <DENSITY> (545) +0.79 + +> <FP> (545) +35.6 + +> <FP_UOM> (545) +°F + +> <LONGNAME> (545) +1,1-dimethyl-2-propynylamine + +> <MAX_BP> (545) +80 + +> <MDL_NO> (545) +MFCD00008052 + +> <MF> (545) +C5H9N + +> <MIN_BP> (545) +79 + +> <MW> (545) +83.1332 + +> <NAME> (545) +2-Methyl-3-butyn-2-amine + +> <PURITY> (545) +95 + +$$$$ +850993 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (546) +ALDRICH + +> <CAS_RN> (546) +62-57-7 + +> <CAT_NO> (546) +850993 + +> <LONGNAME> (546) +2-methylalanine + +> <MDL_NO> (546) +MFCD00008049 + +> <MF> (546) +C4H9NO2 + +> <MW> (546) +103.121 + +> <NAME> (546) +2-Aminoisobutyric acid + +> <PURITY> (546) +98 + +$$$$ +391433 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 +M END +> <BP_UOM> (547) +°C + +> <BRAND> (547) +ALDRICH + +> <CAS_RN> (547) +75-64-9 + +> <CAT_NO> (547) +391433 + +> <DENSITY> (547) +0.696 + +> <FP> (547) +-36.4 + +> <FP_UOM> (547) +°F + +> <LONGNAME> (547) +tert-butylamine + +> <MDL_NO> (547) +MFCD00008050 + +> <MF> (547) +C4H11N + +> <MIN_BP> (547) +46 + +> <MW> (547) +73.138 + +> <NAME> (547) +tert-Butylamine + +> <PURITY> (547) +99.5 + +$$$$ +802166 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 C 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (548) +ALDRICH + +> <CAS_RN> (548) +52568-28-2 + +> <CAT_NO> (548) +802166 + +> <FP> (548) +174.2 + +> <FP_UOM> (548) +°F + +> <LONGNAME> (548) +2-(pyridin-2-yl)propan-2-amine + +> <MDL_NO> (548) +MFCD08729302 + +> <MF> (548) +C8H12N2 + +> <MW> (548) +136.197 + +> <NAME> (548) +2-(Pyridin-2-yl)isopropyl amine + +> <PURITY> (548) +95 + +$$$$ +332178 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (549) +ALDRICH + +> <CAS_RN> (549) +33105-81-6 + +> <CAT_NO> (549) +332178 + +> <LONGNAME> (549) +2-amino-3,3-dimethylbutanoic acid + +> <MDL_NO> (549) +MFCD00065933 + +> <MF> (549) +C6H13NO2 + +> <MW> (549) +131.175 + +> <NAME> (549) +DL-tert-Leucine + +> <PURITY> (549) +98 + +$$$$ +M6126 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (550) +SIGMA + +> <CAS_RN> (550) +6667-60-3 + +> <CAT_NO> (550) +M6126 + +> <LONGNAME> (550) +3-methylaspartic acid + +> <MDL_NO> (550) +MFCD00037770 + +> <MF> (550) +C5H9NO4 + +> <MW> (550) +147.131 + +> <NAME> (550) +DL-threo-beta-Methylaspartic acid + +$$$$ +94640 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 3 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (551) +ALDRICH + +> <CAS_RN> (551) +516-06-3 + +> <CAT_NO> (551) +94640 + +> <LONGNAME> (551) +valine + +> <MDL_NO> (551) +MFCD00004267 + +> <MF> (551) +C5H11NO2 + +> <MW> (551) +117.148 + +> <NAME> (551) +DL-Valine + +> <PURITY> (551) +99 + +$$$$ +17988 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 3 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (552) +ALDRICH + +> <CAS_RN> (552) +5699-54-7 + +> <CAT_NO> (552) +17988 + +> <LONGNAME> (552) +3-amino-4-methylpentanoic acid + +> <MDL_NO> (552) +MFCD00800505 + +> <MF> (552) +C6H13NO2 + +> <MW> (552) +131.175 + +> <NAME> (552) +DL-beta-Leucine + +> <PURITY> (552) +98 + +$$$$ +190187 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BP_UOM> (553) +°C + +> <BRAND> (553) +ALDRICH + +> <CAS_RN> (553) +598-74-3 + +> <CAT_NO> (553) +190187 + +> <DENSITY> (553) +0.757 + +> <FP> (553) +-18.4 + +> <FP_UOM> (553) +°F + +> <LONGNAME> (553) +1,2-dimethylpropylamine + +> <MAX_BP> (553) +87 + +> <MDL_NO> (553) +MFCD00008081 + +> <MF> (553) +C5H13N + +> <MIN_BP> (553) +84 + +> <MW> (553) +87.1649 + +> <NAME> (553) +1,2-Dimethylpropylamine + +> <PURITY> (553) +98 + +$$$$ +H4002 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (554) +SIGMA + +> <CAS_RN> (554) +2280-42-4 + +> <CAT_NO> (554) +H4002 + +> <LONGNAME> (554) +2-amino-2,4,5-trideoxypentonic acid + +> <MDL_NO> (554) +MFCD00010516 + +> <MF> (554) +C5H11NO3 + +> <MW> (554) +133.147 + +> <NAME> (554) +DL-3-Hydroxynorvaline + +> <PURITY> (554) +98 + +$$$$ +P7888 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1.7300 -2.0100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 3 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (555) +SIGMA + +> <CAS_RN> (555) +64165-64-6 + +> <CAT_NO> (555) +P7888 + +> <LONGNAME> (555) +2-amino-4-pentynoic acid + +> <MDL_NO> (555) +MFCD00056728 + +> <MF> (555) +C5H7NO2 + +> <MW> (555) +113.116 + +> <NAME> (555) +DL-Propargylglycine + +$$$$ +11180 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 N 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3.8900 -2.2600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (556) +ALDRICH + +> <CAS_RN> (556) +3130-87-8 + +> <CAT_NO> (556) +11180 + +> <LONGNAME> (556) +asparagine hydrate + +> <MDL_NO> (556) +MFCD00151039 + +> <MF> (556) +C4H8N2O3 · H2O + +> <MW> (556) +150.134 + +> <NAME> (556) +DL-Asparagine monohydrate + +> <PURITY> (556) +99 + +$$$$ +E10556 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (557) +°C + +> <BRAND> (557) +ALDRICH + +> <CAS_RN> (557) +5303-65-1 + +> <CAT_NO> (557) +E10556 + +> <DENSITY> (557) +0.894 + +> <FP> (557) +107.6 + +> <FP_UOM> (557) +°F + +> <LONGNAME> (557) +ethyl 3-aminobutanoate + +> <MAX_BP> (557) +61 + +> <MDL_NO> (557) +MFCD00008086 + +> <MF> (557) +C6H13NO2 + +> <MIN_BP> (557) +60 + +> <MW> (557) +131.175 + +> <NAME> (557) +Ethyl 3-aminobutyrate + +> <PURITY> (557) +90 + +$$$$ +11210 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (558) +SIAL + +> <CAS_RN> (558) +617-45-8 + +> <CAT_NO> (558) +11210 + +> <LONGNAME> (558) +aspartic acid + +> <MDL_NO> (558) +MFCD00063083 + +> <MF> (558) +C4H7NO4 + +> <MW> (558) +133.104 + +> <NAME> (558) +DL-Aspartic acid + +> <PURITY> (558) +99 + +$$$$ +G1763 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -3.5100 0.0000 O 0 0 0 0 0 0 + -0.8700 -3.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (559) +SIGMA + +> <CAS_RN> (559) +1948-48-7 + +> <CAT_NO> (559) +G1763 + +> <LONGNAME> (559) +3-aminopentanedioic acid + +> <MDL_NO> (559) +MFCD00056698 + +> <MF> (559) +C5H9NO4 + +> <MW> (559) +147.131 + +> <NAME> (559) +beta-Glutamic acid + +$$$$ +A44207 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (560) +ALDRICH + +> <CAS_RN> (560) +541-48-0 + +> <CAT_NO> (560) +A44207 + +> <LONGNAME> (560) +3-aminobutanoic acid + +> <MDL_NO> (560) +MFCD00008087 + +> <MF> (560) +C4H9NO2 + +> <MW> (560) +103.121 + +> <NAME> (560) +3-Aminobutanoic acid + +> <PURITY> (560) +97 + +$$$$ +159492 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 2.0900 0.0000 C 0 0 0 0 0 0 + -2.8800 3.0900 0.0000 O 0 0 0 0 0 0 + -3.7400 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (561) +ALDRICH + +> <CAS_RN> (561) +614-19-7 + +> <CAT_NO> (561) +159492 + +> <LONGNAME> (561) +3-phenyl-beta-alanine + +> <MDL_NO> (561) +MFCD00008064 + +> <MF> (561) +C9H11NO2 + +> <MW> (561) +165.192 + +> <NAME> (561) +DL-beta-Phenylalanine + +> <PURITY> (561) +98 + +$$$$ +93909 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 +M END +> <BRAND> (562) +SIAL + +> <CAS_RN> (562) +105-41-9 + +> <CAT_NO> (562) +93909 + +> <FP> (562) +109.4 + +> <FP_UOM> (562) +°F + +> <LONGNAME> (562) +4-methylhexan-2-amine + +> <MDL_NO> (562) +MFCD00025613 + +> <MF> (562) +C7H17N + +> <MW> (562) +115.219 + +> <NAME> (562) +1,3-Dimethylamylamine + +> <PURITY> (562) +97 + +$$$$ +L7875 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (563) +SIGMA + +> <CAS_RN> (563) +328-39-2 + +> <CAT_NO> (563) +L7875 + +> <LONGNAME> (563) +leucine + +> <MDL_NO> (563) +MFCD00063087 + +> <MF> (563) +C6H13NO2 + +> <MW> (563) +131.175 + +> <NAME> (563) +DL-Leucine + +> <PURITY> (563) +99 + +$$$$ +21625 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -3.5100 0.0000 O 0 0 0 0 0 0 + -0.8700 -3.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (564) +ALDRICH + +> <CAS_RN> (564) +3653-34-7 + +> <CAT_NO> (564) +21625 + +> <LONGNAME> (564) +3-amino-5-methylhexanoic acid + +> <MDL_NO> (564) +MFCD01863281 + +> <MF> (564) +C7H15NO2 + +> <MW> (564) +145.202 + +> <NAME> (564) +DL-beta-Homoleucine + +> <PURITY> (564) +99 + +$$$$ +126411 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BP_UOM> (565) +°C + +> <BRAND> (565) +ALDRICH + +> <CAS_RN> (565) +108-09-8 + +> <CAT_NO> (565) +126411 + +> <DENSITY> (565) +0.717 + +> <FP> (565) +55.4 + +> <FP_UOM> (565) +°F + +> <LONGNAME> (565) +4-methyl-2-pentanamine + +> <MAX_BP> (565) +110 + +> <MDL_NO> (565) +MFCD00008088 + +> <MF> (565) +C6H15N + +> <MIN_BP> (565) +108 + +> <MW> (565) +101.192 + +> <NAME> (565) +1,3-Dimethylbutylamine + +> <PURITY> (565) +98 + +$$$$ +A230 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 3 0 +M END +> <BRAND> (566) +SIGMA + +> <CAT_NO> (566) +A230 + +> <LONGNAME> (566) +4-amino-5-hexynoic acid + +> <MDL_NO> (566) +MFCD00468056 + +> <MF> (566) +C6H9NO2 + +> <MW> (566) +127.143 + +> <NAME> (566) +4-Amino-5-hexynoic acid + +$$$$ +G1126 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 0 0 0 0 0 0999 V2000 + 1.5300 -2.3500 0.0000 N 0 0 0 0 0 0 + 2.3900 -1.8500 0.0000 C 0 0 0 0 0 0 + 2.4000 -0.8500 0.0000 C 0 0 0 0 0 0 + 1.5300 -0.3500 0.0000 C 0 0 0 0 0 0 + 1.5300 0.6500 0.0000 C 0 0 0 0 0 0 + 2.4000 1.1500 0.0000 O 0 0 0 0 0 0 + 0.6700 1.1500 0.0000 O 0 0 0 0 0 0 + 3.2600 -2.3500 0.0000 C 0 0 0 0 0 0 + 4.1300 -1.8500 0.0000 O 0 0 0 0 0 0 + 3.2600 -3.3500 0.0000 O 0 0 0 0 0 0 + 4.7600 -2.7600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (567) +SIGMA + +> <CAS_RN> (567) +19285-83-7 + +> <CAT_NO> (567) +G1126 + +> <LONGNAME> (567) +glutamic acid hydrate + +> <MDL_NO> (567) +MFCD00150703 + +> <MF> (567) +C5H9NO4 · H2O + +> <MW> (567) +165.146 + +> <NAME> (567) +DL-Glutamic acid monohydrate + +> <PURITY> (567) +98 + +$$$$ +Y0001400 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -4.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 +M END +> <BRAND> (568) +SIAL + +> <CAS_RN> (568) +68506-86-5 + +> <CAT_NO> (568) +Y0001400 + +> <LONGNAME> (568) +4-amino-5-hexenoic acid + +> <MDL_NO> (568) +MFCD00274577 + +> <MF> (568) +C6H11NO2 + +> <MW> (568) +129.159 + +> <NAME> (568) +Vigabatrin + +$$$$ +08490 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 +M END +> <BP_UOM> (569) +°C + +> <BRAND> (569) +SIAL + +> <CAS_RN> (569) +28292-43-5 + +> <CAT_NO> (569) +08490 + +> <DENSITY> (569) +0.76 + +> <FP> (569) +82.4 + +> <FP_UOM> (569) +°F + +> <LONGNAME> (569) +1,4-dimethylpentylamine + +> <MAX_BP> (569) +129 + +> <MDL_NO> (569) +MFCD00014813 + +> <MF> (569) +C7H17N + +> <MIN_BP> (569) +128 + +> <MW> (569) +115.219 + +> <NAME> (569) +2-Amino-5-methylhexane + +> <PURITY> (569) +99 + +$$$$ +A0637 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 O 0 0 0 0 0 0 + -3.4600 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (570) +SIGMA + +> <CAS_RN> (570) +542-32-5 + +> <CAT_NO> (570) +A0637 + +> <LONGNAME> (570) +2-aminohexanedioic acid + +> <MDL_NO> (570) +MFCD00063119 + +> <MF> (570) +C6H11NO4 + +> <MW> (570) +161.158 + +> <NAME> (570) +DL-2-Aminoadipic acid + +> <PURITY> (570) +99 + +$$$$ +D161292 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -2.6100 -3.4900 0.0000 N 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -3.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BP_UOM> (571) +°C + +> <BRAND> (571) +ALDRICH + +> <CAS_RN> (571) +543-82-8 + +> <CAT_NO> (571) +D161292 + +> <DENSITY> (571) +0.767 + +> <FP> (571) +118.4 + +> <FP_UOM> (571) +°F + +> <LONGNAME> (571) +1,5-dimethylhexylamine + +> <MAX_BP> (571) +156 + +> <MDL_NO> (571) +MFCD00008092 + +> <MF> (571) +C8H19N + +> <MIN_BP> (571) +154 + +> <MW> (571) +129.246 + +> <NAME> (571) +2-Amino-6-methylheptane + +> <PURITY> (571) +99 + +$$$$ +217700 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 C 0 0 0 0 0 0 + -3.4500 5.0100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (572) +ALDRICH + +> <CAS_RN> (572) +644-90-6 + +> <CAT_NO> (572) +217700 + +> <LONGNAME> (572) +2-aminooctanoic acid + +> <MDL_NO> (572) +MFCD00008102 + +> <MF> (572) +C8H17NO2 + +> <MW> (572) +159.228 + +> <NAME> (572) +DL-2-Aminocaprylic acid + +> <PURITY> (572) +99 + +$$$$ +08043 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (573) +SIAL + +> <CAS_RN> (573) +1115-90-8 + +> <CAT_NO> (573) +08043 + +> <LONGNAME> (573) +2-aminoheptanoic acid + +> <MDL_NO> (573) +MFCD00136760 + +> <MF> (573) +C7H15NO2 + +> <MW> (573) +145.202 + +> <NAME> (573) +2-Aminoheptanoic acid + +> <PURITY> (573) +97 + +$$$$ +A56205 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (574) +°C + +> <BRAND> (574) +ALDRICH + +> <CAS_RN> (574) +123-82-0 + +> <CAT_NO> (574) +A56205 + +> <DENSITY> (574) +0.766 + +> <FP> (574) +129.2 + +> <FP_UOM> (574) +°F + +> <LONGNAME> (574) +1-methylhexylamine + +> <MAX_BP> (574) +144 + +> <MDL_NO> (574) +MFCD00008101 + +> <MF> (574) +C7H17N + +> <MIN_BP> (574) +142 + +> <MW> (574) +115.219 + +> <NAME> (574) +2-Aminoheptane + +> <PURITY> (574) +99 + +$$$$ +274143 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (575) +ALDRICH + +> <CAS_RN> (575) +70-54-2 + +> <CAT_NO> (575) +274143 + +> <LONGNAME> (575) +lysine + +> <MDL_NO> (575) +MFCD00064432 + +> <MF> (575) +C6H14N2O2 + +> <MW> (575) +146.189 + +> <NAME> (575) +DL-Lysine + +> <PURITY> (575) +98 + +$$$$ +N1398 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (576) +SIGMA + +> <CAS_RN> (576) +616-06-8 + +> <CAT_NO> (576) +N1398 + +> <LONGNAME> (576) +norleucine + +> <MDL_NO> (576) +MFCD00064422 + +> <MF> (576) +C6H13NO2 + +> <MW> (576) +131.175 + +> <NAME> (576) +DL-Norleucine + +$$$$ +222844 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (577) +ALDRICH + +> <CAS_RN> (577) +760-78-1 + +> <CAT_NO> (577) +222844 + +> <LONGNAME> (577) +norvaline + +> <MDL_NO> (577) +MFCD00064420 + +> <MF> (577) +C5H11NO2 + +> <MW> (577) +117.148 + +> <NAME> (577) +DL-Norvaline + +> <PURITY> (577) +99 + +$$$$ +171417 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (578) +°C + +> <BRAND> (578) +ALDRICH + +> <CAS_RN> (578) +63493-28-7 + +> <CAT_NO> (578) +171417 + +> <DENSITY> (578) +0.736 + +> <FP> (578) +95 + +> <FP_UOM> (578) +°F + +> <LONGNAME> (578) +1-methylbutylamine + +> <MAX_BP> (578) +91.5 + +> <MDL_NO> (578) +MFCD00008098 + +> <MF> (578) +C5H13N + +> <MIN_BP> (578) +90.5 + +> <MW> (578) +87.1649 + +> <NAME> (578) +2-Aminopentane + +> <PURITY> (578) +97 + +$$$$ +M70533 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.4900 -4.0400 0.0000 N 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2200 -4.0400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 11 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (579) +°C + +> <BRAND> (579) +ALDRICH + +> <CAS_RN> (579) +22374-89-6 + +> <CAT_NO> (579) +M70533 + +> <DENSITY> (579) +0.922 + +> <FP> (579) +208.4 + +> <FP_UOM> (579) +°F + +> <LONGNAME> (579) +1-methyl-3-phenylpropylamine + +> <MAX_BP> (579) +232 + +> <MDL_NO> (579) +MFCD00008090 + +> <MF> (579) +C10H15N + +> <MIN_BP> (579) +228 + +> <MW> (579) +149.236 + +> <NAME> (579) +1-Methyl-3-phenylpropylamine + +> <PURITY> (579) +98 + +$$$$ +381675 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 +M END +> <BP_UOM> (580) +°C + +> <BRAND> (580) +ALDRICH + +> <CAS_RN> (580) +589-37-7 + +> <CAT_NO> (580) +381675 + +> <DENSITY> (580) +0.855 + +> <FP> (580) +138.2 + +> <FP_UOM> (580) +°F + +> <LONGNAME> (580) +1,3-pentanediamine + +> <MDL_NO> (580) +MFCD00134550 + +> <MF> (580) +C5H14N2 + +> <MIN_BP> (580) +164 + +> <MW> (580) +102.18 + +> <NAME> (580) +Dytek(R) EP diamine + +> <PURITY> (580) +98 + +$$$$ +219770 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (581) +ALDRICH + +> <CAS_RN> (581) +1927-25-9 + +> <CAT_NO> (581) +219770 + +> <LONGNAME> (581) +homoserine + +> <MDL_NO> (581) +MFCD00002618 + +> <MF> (581) +C4H9NO3 + +> <MW> (581) +119.12 + +> <NAME> (581) +DL-Homoserine + +> <PURITY> (581) +99 + +$$$$ +162663 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (582) +ALDRICH + +> <CAS_RN> (582) +2835-81-6 + +> <CAT_NO> (582) +162663 + +> <LONGNAME> (582) +2-aminobutanoic acid + +> <MDL_NO> (582) +MFCD00008093 + +> <MF> (582) +C4H9NO2 + +> <MW> (582) +103.121 + +> <NAME> (582) +DL-2-Aminobutyric acid + +> <PURITY> (582) +99 + +$$$$ +190195 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BP_UOM> (583) +°C + +> <BRAND> (583) +ALDRICH + +> <CAS_RN> (583) +616-24-0 + +> <CAT_NO> (583) +190195 + +> <DENSITY> (583) +0.748 + +> <FP> (583) +35.6 + +> <FP_UOM> (583) +°F + +> <LONGNAME> (583) +1-ethylpropylamine + +> <MAX_BP> (583) +91 + +> <MDL_NO> (583) +MFCD00008096 + +> <MF> (583) +C5H13N + +> <MIN_BP> (583) +89 + +> <MW> (583) +87.1649 + +> <NAME> (583) +1-Ethylpropylamine + +> <PURITY> (583) +97 + +$$$$ +B89000 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 +M END +> <BP_UOM> (584) +°C + +> <BRAND> (584) +ALDRICH + +> <CAS_RN> (584) +13952-84-6 + +> <CAT_NO> (584) +B89000 + +> <DENSITY> (584) +0.724 + +> <FP> (584) +-2.2 + +> <FP_UOM> (584) +°F + +> <LONGNAME> (584) +2-butanamine + +> <MDL_NO> (584) +MFCD00008094 + +> <MF> (584) +C4H11N + +> <MIN_BP> (584) +63 + +> <MW> (584) +73.138 + +> <NAME> (584) +sec-Butylamine + +> <PURITY> (584) +99 + +$$$$ +448680 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (585) +°C + +> <BRAND> (585) +ALDRICH + +> <CAS_RN> (585) +2941-20-0 + +> <CAT_NO> (585) +448680 + +> <DENSITY> (585) +0.938 + +> <FP> (585) +170.6 + +> <FP_UOM> (585) +°F + +> <LONGNAME> (585) +1-phenyl-1-propanamine + +> <MDL_NO> (585) +MFCD00038169 + +> <MF> (585) +C9H13N + +> <MIN_BP> (585) +204 + +> <MW> (585) +135.209 + +> <NAME> (585) +alpha-Ethylbenzylamine + +> <PURITY> (585) +97 + +$$$$ +A8378 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (586) +SIGMA + +> <CAS_RN> (586) +7685-44-1 + +> <CAT_NO> (586) +A8378 + +> <LONGNAME> (586) +2-amino-4-pentenoic acid + +> <MDL_NO> (586) +MFCD00063103 + +> <MF> (586) +C5H9NO2 + +> <MW> (586) +115.132 + +> <NAME> (586) +DL-2-Allylglycine + +$$$$ +147966 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (587) +ALDRICH + +> <CAS_RN> (587) +150-30-1 + +> <CAT_NO> (587) +147966 + +> <LONGNAME> (587) +phenylalanine + +> <MDL_NO> (587) +MFCD00064225 + +> <MF> (587) +C9H11NO2 + +> <MW> (587) +165.192 + +> <NAME> (587) +DL-Phenylalanine + +> <PURITY> (587) +99 + +$$$$ +610240 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (588) +SIAL + +> <CAT_NO> (588) +610240 + +> <FP> (588) +51.8 + +> <FP_UOM> (588) +°F + +> <LONGNAME> (588) +1-phenyl-2-propanamine + +> <MDL_NO> (588) +MFCD00056185 + +> <MF> (588) +C9H13N + +> <MW> (588) +135.209 + +> <NAME> (588) +DL-Amphetamine solution + +$$$$ +38473 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -3.1200 -0.6000 0.0000 N 0 0 0 0 0 0 + -2.2500 -0.1000 0.0000 C 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -1.3800 1.4000 0.0000 C 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.2900 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.6000 0.0000 C 0 0 0 0 0 0 + -1.3900 -1.6000 0.0000 O 0 0 0 0 0 0 + -0.5200 -0.1100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (589) +ALDRICH + +> <CAS_RN> (589) +96539-87-6 + +> <CAT_NO> (589) +38473 + +> <LONGNAME> (589) +3-cyclopentylalanine + +> <MDL_NO> (589) +MFCD00237834 + +> <MF> (589) +C8H15NO2 + +> <MW> (589) +157.213 + +> <NAME> (589) +3-Cyclopentyl-DL-alanine + +> <PURITY> (589) +98 + +$$$$ +117498 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 +M END +> <BP_UOM> (590) +°C + +> <BRAND> (590) +ALDRICH + +> <CAS_RN> (590) +78-90-0 + +> <CAT_NO> (590) +117498 + +> <DENSITY> (590) +0.87 + +> <FP> (590) +93.2 + +> <FP_UOM> (590) +°F + +> <LONGNAME> (590) +1,2-propanediamine + +> <MAX_BP> (590) +120 + +> <MDL_NO> (590) +MFCD00008089 + +> <MF> (590) +C3H10N2 + +> <MIN_BP> (590) +119 + +> <MW> (590) +74.1258 + +> <NAME> (590) +1,2-Diaminopropane + +> <PURITY> (590) +99 + +$$$$ +M7378 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (591) +SIGMA + +> <CAS_RN> (591) +19794-53-7 + +> <CAT_NO> (591) +M7378 + +> <LONGNAME> (591) +3-methoxyalanine + +> <MDL_NO> (591) +MFCD00037773 + +> <MF> (591) +C4H9NO3 + +> <MW> (591) +119.12 + +> <NAME> (591) +O-Methyl-DL-serine + +$$$$ +A61004 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (592) +°C + +> <BRAND> (592) +ALDRICH + +> <CAS_RN> (592) +37143-54-7 + +> <CAT_NO> (592) +A61004 + +> <DENSITY> (592) +0.845 + +> <FP> (592) +48.2 + +> <FP_UOM> (592) +°F + +> <LONGNAME> (592) +1-methoxy-2-propanamine + +> <MAX_BP> (592) +93.5 + +> <MDL_NO> (592) +MFCD00008084 + +> <MF> (592) +C4H11NO + +> <MIN_BP> (592) +92.5 + +> <MW> (592) +89.1374 + +> <NAME> (592) +1-Methoxy-2-propylamine + +> <PURITY> (592) +95 + +$$$$ +S2597 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (593) +ALDRICH + +> <CAS_RN> (593) +302-84-1 + +> <CAT_NO> (593) +S2597 + +> <LONGNAME> (593) +serine + +> <MDL_NO> (593) +MFCD00064223 + +> <MF> (593) +C3H7NO3 + +> <MW> (593) +105.093 + +> <NAME> (593) +DL-Serine + +> <PURITY> (593) +99 + +$$$$ +184837 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 5 7 1 0 +M END +> <BP_UOM> (594) +°C + +> <BRAND> (594) +ALDRICH + +> <CAS_RN> (594) +16369-05-4 + +> <CAT_NO> (594) +184837 + +> <DENSITY> (594) +0.936 + +> <FP> (594) +194 + +> <FP_UOM> (594) +°F + +> <LONGNAME> (594) +2-amino-3-methyl-1-butanol + +> <MAX_BP> (594) +77 + +> <MDL_NO> (594) +MFCD00004730 + +> <MF> (594) +C5H13NO + +> <MIN_BP> (594) +75 + +> <MW> (594) +103.164 + +> <NAME> (594) +2-Amino-3-methyl-1-butanol + +> <PURITY> (594) +97 + +$$$$ +237671 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (595) +°C + +> <BRAND> (595) +ALDRICH + +> <CAS_RN> (595) +5665-74-7 + +> <CAT_NO> (595) +237671 + +> <DENSITY> (595) +0.912 + +> <FP> (595) +212 + +> <FP_UOM> (595) +°F + +> <LONGNAME> (595) +2-amino-1-hexanol + +> <MAX_BP> (595) +192 + +> <MDL_NO> (595) +MFCD00009810 + +> <MF> (595) +C6H15NO + +> <MIN_BP> (595) +190 + +> <MW> (595) +117.191 + +> <NAME> (595) +DL-2-Amino-1-hexanol + +> <PURITY> (595) +90 + +$$$$ +236683 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (596) +°C + +> <BRAND> (596) +ALDRICH + +> <CAS_RN> (596) +4146-04-7 + +> <CAT_NO> (596) +236683 + +> <DENSITY> (596) +0.922 + +> <FP> (596) +203 + +> <FP_UOM> (596) +°F + +> <LONGNAME> (596) +2-amino-1-pentanol + +> <MAX_BP> (596) +195 + +> <MDL_NO> (596) +MFCD00009809 + +> <MF> (596) +C5H13NO + +> <MIN_BP> (596) +194 + +> <MW> (596) +103.164 + +> <NAME> (596) +DL-2-Amino-1-pentanol + +> <PURITY> (596) +97 + +$$$$ +A43804 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BP_UOM> (597) +°C + +> <BRAND> (597) +ALDRICH + +> <CAS_RN> (597) +96-20-8 + +> <CAT_NO> (597) +A43804 + +> <DENSITY> (597) +0.943 + +> <FP> (597) +183.2 + +> <FP_UOM> (597) +°F + +> <LONGNAME> (597) +2-amino-1-butanol + +> <MAX_BP> (597) +178 + +> <MDL_NO> (597) +MFCD00008095 + +> <MF> (597) +C4H11NO + +> <MIN_BP> (597) +176 + +> <MW> (597) +89.1374 + +> <NAME> (597) +2-Amino-1-butanol + +> <PURITY> (597) +97 + +$$$$ +357898 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BP_UOM> (598) +°C + +> <BRAND> (598) +ALDRICH + +> <CAS_RN> (598) +534-03-2 + +> <CAT_NO> (598) +357898 + +> <FP> (598) +235.4 + +> <FP_UOM> (598) +°F + +> <LONGNAME> (598) +2-amino-1,3-propanediol + +> <MDL_NO> (598) +MFCD00051487 + +> <MF> (598) +C3H9NO2 + +> <MIN_BP> (598) +277 + +> <MW> (598) +91.11 + +> <NAME> (598) +Serinol + +> <PURITY> (598) +98 + +$$$$ +192171 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 +M END +> <BP_UOM> (599) +°C + +> <BRAND> (599) +ALDRICH + +> <CAS_RN> (599) +6168-72-5 + +> <CAT_NO> (599) +192171 + +> <DENSITY> (599) +0.943 + +> <FP> (599) +183.2 + +> <FP_UOM> (599) +°F + +> <LONGNAME> (599) +2-amino-1-propanol + +> <MAX_BP> (599) +176 + +> <MDL_NO> (599) +MFCD00008085 + +> <MF> (599) +C3H9NO + +> <MIN_BP> (599) +173 + +> <MW> (599) +75.1106 + +> <NAME> (599) +DL-Alaninol + +> <PURITY> (599) +98 + +$$$$ +W381810 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (600) +ALDRICH + +> <CAS_RN> (600) +302-72-7 + +> <CAT_NO> (600) +W381810 + +> <LONGNAME> (600) +alanine + +> <MDL_NO> (600) +MFCD00064408 + +> <MF> (600) +C3H7NO2 + +> <MW> (600) +89.0941 + +> <NAME> (600) +DL-Alanine + +> <PURITY> (600) +99 + +$$$$ +320366 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 +M END +> <BP_UOM> (601) +°C + +> <BRAND> (601) +ALDRICH + +> <CAS_RN> (601) +75-31-0 + +> <CAT_NO> (601) +320366 + +> <DENSITY> (601) +0.688 + +> <FP> (601) +-0.4 + +> <FP_UOM> (601) +°F + +> <LONGNAME> (601) +2-propanamine + +> <MAX_BP> (601) +34 + +> <MDL_NO> (601) +MFCD00008082 + +> <MF> (601) +C3H9N + +> <MIN_BP> (601) +33 + +> <MW> (601) +59.1112 + +> <NAME> (601) +Isopropylamine + +> <PURITY> (601) +99 + +$$$$ +737291 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (602) +ALDRICH + +> <CAS_RN> (602) +129725-48-0 + +> <CAT_NO> (602) +737291 + +> <FP_UOM> (602) +°F + +> <LONGNAME> (602) +3-(1-aminoethyl)phenylamine + +> <MDL_NO> (602) +MFCD06245432 + +> <MF> (602) +C8H12N2 + +> <MW> (602) +136.197 + +> <NAME> (602) +3-(1-Aminoethyl)aniline + +> <PURITY> (602) +95 + +$$$$ +549134 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BP_UOM> (603) +°C + +> <BRAND> (603) +ALDRICH + +> <CAS_RN> (603) +586-70-9 + +> <CAT_NO> (603) +549134 + +> <DENSITY> (603) +0.926 + +> <FP> (603) +177.8 + +> <FP_UOM> (603) +°F + +> <LONGNAME> (603) +1-(4-methylphenyl)ethanamine + +> <MAX_BP> (603) +212 + +> <MDL_NO> (603) +MFCD02177111 + +> <MF> (603) +C9H13N + +> <MIN_BP> (603) +211 + +> <MW> (603) +135.209 + +> <NAME> (603) +1-(4-Methylphenyl)ethylamine + +> <PURITY> (603) +96 + +$$$$ +M31104 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BP_UOM> (604) +°C + +> <BRAND> (604) +ALDRICH + +> <CAS_RN> (604) +618-36-0 + +> <CAT_NO> (604) +M31104 + +> <DENSITY> (604) +0.94 + +> <FP> (604) +158 + +> <FP_UOM> (604) +°F + +> <LONGNAME> (604) +1-phenylethanamine + +> <MDL_NO> (604) +MFCD00008069 + +> <MF> (604) +C8H11N + +> <MIN_BP> (604) +185 + +> <MW> (604) +121.182 + +> <NAME> (604) +alpha-Methylbenzylamine + +> <PURITY> (604) +99 + +$$$$ +685747 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 N 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (605) +ALDRICH + +> <CAS_RN> (605) +50392-78-4 + +> <CAT_NO> (605) +685747 + +> <DENSITY> (605) +1.019 + +> <FP> (605) +219.2 + +> <FP_UOM> (605) +°F + +> <LONGNAME> (605) +1-(4-pyridinyl)ethanamine + +> <MDL_NO> (605) +MFCD02245004 + +> <MF> (605) +C7H10N2 + +> <MW> (605) +122.17 + +> <NAME> (605) +4-(1-Aminoethyl)pyridine + +> <PURITY> (605) +95 + +$$$$ +294926 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 0 0 0 0 0 0999 V2000 + -3.2200 -1.4600 0.0000 N 0 0 0 0 0 0 + -2.3600 -0.9600 0.0000 C 0 0 0 0 0 0 + -2.3500 0.0400 0.0000 C 0 0 0 0 0 0 + -1.4900 -1.4600 0.0000 C 0 0 0 0 0 0 + -0.6400 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2300 -1.4500 0.0000 C 0 0 0 0 0 0 + 0.2400 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6200 -2.9500 0.0000 C 0 0 0 0 0 0 + -1.4800 -2.4600 0.0000 C 0 0 0 0 0 0 + 1.0900 -0.9400 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0600 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 13 1 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 +M END +> <BP_UOM> (606) +°C + +> <BRAND> (606) +ALDRICH + +> <CAS_RN> (606) +42882-31-5 + +> <CAT_NO> (606) +294926 + +> <DENSITY> (606) +1.063 + +> <FP> (606) +235.4 + +> <FP_UOM> (606) +°F + +> <LONGNAME> (606) +1-(1-naphthyl)ethanamine + +> <MDL_NO> (606) +MFCD00004014 + +> <MF> (606) +C12H13N + +> <MIN_BP> (606) +156 + +> <MW> (606) +171.242 + +> <NAME> (606) +1-(1-Naphthyl)ethylamine + +> <PURITY> (606) +98 + +$$$$ +724939 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (607) +ALDRICH + +> <CAS_RN> (607) +42088-91-5 + +> <CAT_NO> (607) +724939 + +> <FP> (607) +172.4 + +> <FP_UOM> (607) +°F + +> <LONGNAME> (607) +1-(2-pyridinyl)ethylamine + +> <MDL_NO> (607) +MFCD05215238 + +> <MF> (607) +C7H10N2 + +> <MW> (607) +122.17 + +> <NAME> (607) +2-(1-Aminoethyl)pyridine + +> <PURITY> (607) +97 + +$$$$ +P25507 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (608) +ALDRICH + +> <CAS_RN> (608) +2835-06-5 + +> <CAT_NO> (608) +P25507 + +> <LONGNAME> (608) +amino(phenyl)acetic acid + +> <MDL_NO> (608) +MFCD00064402 + +> <MF> (608) +C8H9NO2 + +> <MW> (608) +151.165 + +> <NAME> (608) +2-Phenylglycine + +> <PURITY> (608) +95 + +$$$$ +I2765 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 N 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + -2.9800 1.8600 0.0000 O 0 0 0 0 0 0 + -1.0400 -2.0000 0.0000 C 0 0 0 0 0 0 + -1.0400 -3.0000 0.0000 O 0 0 0 0 0 0 + -0.1700 -1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 3 7 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (609) +SIGMA + +> <CAS_RN> (609) +2552-55-8 + +> <CAT_NO> (609) +I2765 + +> <LONGNAME> (609) +amino(3-oxo-2,3-dihydro-5-isoxazolyl)acetic acid + +> <MDL_NO> (609) +MFCD00069294 + +> <MF> (609) +C5H6N2O4 + +> <MW> (609) +158.114 + +> <NAME> (609) +Ibotenic acid + +> <PURITY> (609) +95 + +$$$$ +519588 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 N 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (610) +ALDRICH + +> <CAS_RN> (610) +10489-74-4 + +> <CAT_NO> (610) +519588 + +> <LONGNAME> (610) +ethyl (2E)-amino(hydroxyimino)ethanoate + +> <MDL_NO> (610) +MFCD03013442 + +> <MF> (610) +C4H8N2O3 + +> <MW> (610) +132.119 + +> <NAME> (610) +Ethyl 2-oximinooxamate + +> <PURITY> (610) +97 + +$$$$ +709794 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (611) +ALDRICH + +> <CAS_RN> (611) +40312-14-9 + +> <CAT_NO> (611) +709794 + +> <LONGNAME> (611) +N'-hydroxy-2-methylbenzenecarboximidamide + +> <MDL_NO> (611) +MFCD00655169 + +> <MF> (611) +C8H10N2O + +> <MW> (611) +150.18 + +> <NAME> (611) +2-Methylbenzamide oxime + +> <PURITY> (611) +97 + +$$$$ +548596 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (612) +ALDRICH + +> <CAS_RN> (612) +40067-82-1 + +> <CAT_NO> (612) +548596 + +> <LONGNAME> (612) +N'-hydroxy-3-methylbenzenecarboximidamide + +> <MDL_NO> (612) +MFCD00655170 + +> <MF> (612) +C8H10N2O + +> <MW> (612) +150.18 + +> <NAME> (612) +3-Methylbenzamide oxime + +> <PURITY> (612) +97 + +$$$$ +724890 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (613) +ALDRICH + +> <CAS_RN> (613) +100524-07-0 + +> <CAT_NO> (613) +724890 + +> <LONGNAME> (613) +3-amino-N'-hydroxybenzenecarboximidamide + +> <MDL_NO> (613) +MFCD08061150 + +> <MF> (613) +C7H9N3O + +> <MW> (613) +151.168 + +> <NAME> (613) +3-Aminobenzamide oxime + +> <PURITY> (613) +97 + +$$$$ +733571 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 O 0 0 0 0 0 0 + 0.5700 -2.9100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (614) +ALDRICH + +> <CAS_RN> (614) +73647-50-4 + +> <CAT_NO> (614) +733571 + +> <LONGNAME> (614) +N'-hydroxy-3-methoxybenzenecarboximidamide + +> <MDL_NO> (614) +MFCD07161438 + +> <MF> (614) +C8H10N2O2 + +> <MW> (614) +166.18 + +> <NAME> (614) +3-Methoxybenzamidoxime + +> <PURITY> (614) +97 + +$$$$ +548707 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (615) +ALDRICH + +> <CAS_RN> (615) +19227-13-5 + +> <CAT_NO> (615) +548707 + +> <LONGNAME> (615) +N'-hydroxy-4-methylbenzenecarboximidamide + +> <MDL_NO> (615) +MFCD00019952 + +> <MF> (615) +C8H10N2O + +> <MW> (615) +150.18 + +> <NAME> (615) +4-Methylbenzamide oxime + +> <PURITY> (615) +97 + +$$$$ +722189 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (616) +ALDRICH + +> <CAS_RN> (616) +277319-62-7 + +> <CAT_NO> (616) +722189 + +> <LONGNAME> (616) +4-amino-N'-hydroxybenzenecarboximidamide + +> <MDL_NO> (616) +MFCD08061151 + +> <MF> (616) +C7H9N3O + +> <MW> (616) +151.168 + +> <NAME> (616) +4-Aminobenzamide oxime + +> <PURITY> (616) +97 + +$$$$ +717436 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (617) +ALDRICH + +> <CAS_RN> (617) +613-92-3 + +> <CAT_NO> (617) +717436 + +> <LONGNAME> (617) +N'-hydroxybenzenecarboximidamide + +> <MDL_NO> (617) +MFCD00474011 + +> <MF> (617) +C7H8N2O + +> <MW> (617) +136.153 + +> <NAME> (617) +Benzamide oxime + +> <PURITY> (617) +97 + +$$$$ +542806 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 N 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (618) +ALDRICH + +> <CAS_RN> (618) +1594-57-6 + +> <CAT_NO> (618) +542806 + +> <LONGNAME> (618) +N'-hydroxy-4-pyridinecarboximidamide + +> <MDL_NO> (618) +MFCD00125873 + +> <MF> (618) +C6H7N3O + +> <MW> (618) +137.141 + +> <NAME> (618) +4-Pyridylamidoxime + +> <PURITY> (618) +97 + +$$$$ +542814 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 N 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (619) +ALDRICH + +> <CAS_RN> (619) +1594-58-7 + +> <CAT_NO> (619) +542814 + +> <LONGNAME> (619) +N'-hydroxy-3-pyridinecarboximidamide + +> <MDL_NO> (619) +MFCD00265955 + +> <MF> (619) +C6H7N3O + +> <MW> (619) +137.141 + +> <NAME> (619) +3-Pyridylamidoxime + +> <PURITY> (619) +98 + +$$$$ +542792 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (620) +ALDRICH + +> <CAS_RN> (620) +1772-01-6 + +> <CAT_NO> (620) +542792 + +> <LONGNAME> (620) +N'-hydroxy-2-pyridinecarboximidamide + +> <MDL_NO> (620) +MFCD00085159 + +> <MF> (620) +C6H7N3O + +> <MW> (620) +137.141 + +> <NAME> (620) +2-Pyridylamidoxime + +> <PURITY> (620) +97 + +$$$$ +750328 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 N 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 N 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 2 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (621) +ALDRICH + +> <CAS_RN> (621) +51285-05-3 + +> <CAT_NO> (621) +750328 + +> <LONGNAME> (621) +N'-hydroxy-2-pyrazinecarboximidamide + +> <MDL_NO> (621) +MFCD02258397 + +> <MF> (621) +C5H6N4O + +> <MW> (621) +138.129 + +> <NAME> (621) +Pyrazine-2-amidoxime + +> <PURITY> (621) +97 + +$$$$ +P50900 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 3 0 +M END +> <BP_UOM> (622) +°C + +> <BRAND> (622) +ALDRICH + +> <CAS_RN> (622) +2450-71-7 + +> <CAT_NO> (622) +P50900 + +> <DENSITY> (622) +0.86 + +> <FP> (622) +42.8 + +> <FP_UOM> (622) +°F + +> <LONGNAME> (622) +2-propyn-1-amine + +> <MDL_NO> (622) +MFCD00008198 + +> <MF> (622) +C3H5N + +> <MIN_BP> (622) +83 + +> <MW> (622) +55.0794 + +> <NAME> (622) +Propargylamine + +> <PURITY> (622) +98 + +$$$$ +A5802 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 3 0 +M END +> <BRAND> (623) +ALDRICH + +> <CAS_RN> (623) +540-61-4 + +> <CAT_NO> (623) +A5802 + +> <LONGNAME> (623) +aminoacetonitrile + +> <MDL_NO> (623) +MFCD00078890 + +> <MF> (623) +C2H4N2 + +> <MW> (623) +56.0672 + +> <NAME> (623) +Aminoacetonitrile + +> <PURITY> (623) +98 + +$$$$ +241261 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 +M END +> <BRAND> (624) +ALDRICH + +> <CAS_RN> (624) +56-40-6 + +> <CAT_NO> (624) +241261 + +> <LONGNAME> (624) +aminoacetic acid + +> <MDL_NO> (624) +MFCD00008131 + +> <MF> (624) +C2H5NO2 + +> <MW> (624) +75.0672 + +> <NAME> (624) +Glycine + +> <PURITY> (624) +99 + +$$$$ +76256 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 N 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.5000 -0.8700 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 8 1 0 + 4 5 1 0 + 6 7 1 0 +M END +> <BRAND> (625) +ALDRICH + +> <CAS_RN> (625) +15995-42-3 + +> <CAT_NO> (625) +76256 + +> <LONGNAME> (625) +2-(aminomethyl)-2-methyl-1,3-propanediamine + +> <MDL_NO> (625) +MFCD00801047 + +> <MF> (625) +C5H15N3 + +> <MW> (625) +117.194 + +> <NAME> (625) +2-(Aminomethyl)-2-methyl-1,3-propanediamine + +> <PURITY> (625) +95 + +$$$$ +226920 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 N 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 7 1 0 + 4 5 1 0 +M END +> <BP_UOM> (626) +°C + +> <BRAND> (626) +ALDRICH + +> <CAS_RN> (626) +7328-91-8 + +> <CAT_NO> (626) +226920 + +> <DENSITY> (626) +0.851 + +> <FP> (626) +116.6 + +> <FP_UOM> (626) +°F + +> <LONGNAME> (626) +2,2-dimethyl-1,3-propanediamine + +> <MAX_BP> (626) +154 + +> <MDL_NO> (626) +MFCD00009801 + +> <MF> (626) +C5H14N2 + +> <MIN_BP> (626) +152 + +> <MW> (626) +102.18 + +> <NAME> (626) +2,2-Dimethyl-1,3-propanediamine + +> <PURITY> (626) +99 + +$$$$ +777625 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 3 6 1 0 +M END +> <BRAND> (627) +ALDRICH + +> <CAS_RN> (627) +2854-16-2 + +> <CAT_NO> (627) +777625 + +> <FP> (627) +163.4 + +> <FP_UOM> (627) +°F + +> <LONGNAME> (627) +1-amino-2-methyl-2-propanol + +> <MDL_NO> (627) +MFCD01697283 + +> <MF> (627) +C4H11NO + +> <MW> (627) +89.1374 + +> <NAME> (627) +1-Amino-2-methyl-2-propanol + +> <PURITY> (627) +95 + +$$$$ +E29508 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (628) +°C + +> <BRAND> (628) +ALDRICH + +> <CAS_RN> (628) +104-75-6 + +> <CAT_NO> (628) +E29508 + +> <DENSITY> (628) +0.789 + +> <FP> (628) +122 + +> <FP_UOM> (628) +°F + +> <LONGNAME> (628) +2-ethyl-1-hexanamine + +> <MDL_NO> (628) +MFCD00008148 + +> <MF> (628) +C8H19N + +> <MIN_BP> (628) +169 + +> <MW> (628) +129.246 + +> <NAME> (628) +2-Ethyl-1-hexylamine + +> <PURITY> (628) +98 + +$$$$ +419176 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BRAND> (629) +ALDRICH + +> <CAS_RN> (629) +1572-55-0 + +> <CAT_NO> (629) +419176 + +> <LONGNAME> (629) +4-(aminomethyl)-1,8-octanediamine + +> <MDL_NO> (629) +MFCD00191742 + +> <MF> (629) +C9H23N3 + +> <MW> (629) +173.302 + +> <NAME> (629) +4-Aminomethyl-1,8-octanediamine + +> <PURITY> (629) +95 + +$$$$ +329665 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (630) +°C + +> <BRAND> (630) +ALDRICH + +> <CAS_RN> (630) +15520-10-2 + +> <CAT_NO> (630) +329665 + +> <DENSITY> (630) +0.86 + +> <FP> (630) +179.6 + +> <FP_UOM> (630) +°F + +> <LONGNAME> (630) +2-methyl-1,5-pentanediamine + +> <MDL_NO> (630) +MFCD00013460 + +> <MF> (630) +C6H16N2 + +> <MIN_BP> (630) +193 + +> <MW> (630) +116.206 + +> <NAME> (630) +1,5-Diamino-2-methylpentane + +> <PURITY> (630) +99 + +$$$$ +220523 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 +M END +> <BP_UOM> (631) +°C + +> <BRAND> (631) +ALDRICH + +> <CAS_RN> (631) +96-15-1 + +> <CAT_NO> (631) +220523 + +> <DENSITY> (631) +0.738 + +> <FP> (631) +46.4 + +> <FP_UOM> (631) +°F + +> <LONGNAME> (631) +2-methyl-1-butanamine + +> <MAX_BP> (631) +97 + +> <MDL_NO> (631) +MFCD00008147 + +> <MF> (631) +C5H13N + +> <MIN_BP> (631) +94 + +> <MW> (631) +87.1649 + +> <NAME> (631) +(2-Methylbutyl)amine + +> <PURITY> (631) +97 + +$$$$ +217794 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (632) +ALDRICH + +> <CAS_RN> (632) +144-90-1 + +> <CAT_NO> (632) +217794 + +> <LONGNAME> (632) +2-methyl-beta-alanine + +> <MDL_NO> (632) +MFCD00008145 + +> <MF> (632) +C4H9NO2 + +> <MW> (632) +103.121 + +> <NAME> (632) +DL-3-Aminoisobutyric acid + +> <PURITY> (632) +98 + +$$$$ +I14150 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BP_UOM> (633) +°C + +> <BRAND> (633) +ALDRICH + +> <CAS_RN> (633) +78-81-9 + +> <CAT_NO> (633) +I14150 + +> <DENSITY> (633) +0.736 + +> <FP> (633) +15.8 + +> <FP_UOM> (633) +°F + +> <LONGNAME> (633) +2-methyl-1-propanamine + +> <MAX_BP> (633) +71 + +> <MDL_NO> (633) +MFCD00008146 + +> <MF> (633) +C4H11N + +> <MIN_BP> (633) +64 + +> <MW> (633) +73.138 + +> <NAME> (633) +Isobutylamine + +> <PURITY> (633) +99 + +$$$$ +180076 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -1.5900 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (634) +°C + +> <BRAND> (634) +ALDRICH + +> <CAS_RN> (634) +582-22-9 + +> <CAT_NO> (634) +180076 + +> <DENSITY> (634) +0.93 + +> <FP> (634) +174.2 + +> <FP_UOM> (634) +°F + +> <LONGNAME> (634) +2-phenyl-1-propanamine + +> <MDL_NO> (634) +MFCD00008144 + +> <MF> (634) +C9H13N + +> <MIN_BP> (634) +80 + +> <MW> (634) +135.209 + +> <NAME> (634) +beta-Methylphenethylamine + +> <PURITY> (634) +99 + +$$$$ +A37200 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (635) +°C + +> <BRAND> (635) +ALDRICH + +> <CAS_RN> (635) +645-36-3 + +> <CAT_NO> (635) +A37200 + +> <DENSITY> (635) +0.916 + +> <FP> (635) +113 + +> <FP_UOM> (635) +°F + +> <LONGNAME> (635) +2,2-diethoxyethanamine + +> <MAX_BP> (635) +163 + +> <MDL_NO> (635) +MFCD00008136 + +> <MF> (635) +C6H15NO2 + +> <MIN_BP> (635) +162 + +> <MW> (635) +133.191 + +> <NAME> (635) +Aminoacetaldehyde diethyl acetal + +> <PURITY> (635) +98 + +$$$$ +121967 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 6 7 1 0 +M END +> <BP_UOM> (636) +°C + +> <BRAND> (636) +ALDRICH + +> <CAS_RN> (636) +22483-09-6 + +> <CAT_NO> (636) +121967 + +> <DENSITY> (636) +0.965 + +> <FP> (636) +111.2 + +> <FP_UOM> (636) +°F + +> <LONGNAME> (636) +2,2-dimethoxyethanamine + +> <MAX_BP> (636) +139 + +> <MDL_NO> (636) +MFCD00008135 + +> <MF> (636) +C4H11NO2 + +> <MIN_BP> (636) +135 + +> <MW> (636) +105.137 + +> <NAME> (636) +Aminoacetaldehyde dimethyl acetal + +> <PURITY> (636) +99 + +$$$$ +286338 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (637) +ALDRICH + +> <CAS_RN> (637) +565-71-9 + +> <CAT_NO> (637) +286338 + +> <LONGNAME> (637) +2-hydroxy-beta-alanine + +> <MDL_NO> (637) +MFCD00008138 + +> <MF> (637) +C3H7NO3 + +> <MW> (637) +105.093 + +> <NAME> (637) +DL-Isoserine + +> <PURITY> (637) +98 + +$$$$ +A56655 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (638) +ALDRICH + +> <CAS_RN> (638) +924-49-2 + +> <CAT_NO> (638) +A56655 + +> <LONGNAME> (638) +4-amino-3-hydroxybutanoic acid + +> <MDL_NO> (638) +MFCD00008141 + +> <MF> (638) +C4H9NO3 + +> <MW> (638) +119.12 + +> <NAME> (638) +4-Amino-3-hydroxybutyric acid + +> <PURITY> (638) +98 + +$$$$ +D18609 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BRAND> (639) +ALDRICH + +> <CAS_RN> (639) +616-29-5 + +> <CAT_NO> (639) +D18609 + +> <LONGNAME> (639) +1,3-diamino-2-propanol + +> <MDL_NO> (639) +MFCD00008142 + +> <MF> (639) +C3H10N2O + +> <MW> (639) +90.1252 + +> <NAME> (639) +1,3-Diamino-2-propanol + +> <PURITY> (639) +95 + +$$$$ +A76001 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (640) +°C + +> <BRAND> (640) +ALDRICH + +> <CAS_RN> (640) +616-30-8 + +> <CAT_NO> (640) +A76001 + +> <DENSITY> (640) +1.175 + +> <FP> (640) +235.4 + +> <FP_UOM> (640) +°F + +> <LONGNAME> (640) +3-amino-1,2-propanediol + +> <MAX_BP> (640) +265 + +> <MDL_NO> (640) +MFCD00008140 + +> <MF> (640) +C3H9NO2 + +> <MIN_BP> (640) +264 + +> <MW> (640) +91.11 + +> <NAME> (640) +(±)-3-Amino-1,2-propanediol + +> <PURITY> (640) +97 + +$$$$ +110248 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BP_UOM> (641) +°C + +> <BRAND> (641) +ALDRICH + +> <CAS_RN> (641) +78-96-6 + +> <CAT_NO> (641) +110248 + +> <DENSITY> (641) +0.973 + +> <FP> (641) +159.8 + +> <FP_UOM> (641) +°F + +> <LONGNAME> (641) +1-amino-2-propanol + +> <MDL_NO> (641) +MFCD00008139 + +> <MF> (641) +C3H9NO + +> <MIN_BP> (641) +160 + +> <MW> (641) +75.1106 + +> <NAME> (641) +Amino-2-propanol + +> <PURITY> (641) +93 + +$$$$ +PHR1536 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (642) +SIAL + +> <CAS_RN> (642) +15308-34-6 + +> <CAT_NO> (642) +PHR1536 + +> <LONGNAME> (642) +3-(2-amino-1-hydroxyethyl)phenol + +> <MDL_NO> (642) +MFCD00215852 + +> <MF> (642) +C8H11NO2 + +> <MW> (642) +153.181 + +> <NAME> (642) +Norphenylephrine Hydrochloride + +$$$$ +A72405 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -1.5900 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 O 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (643) +°C + +> <BRAND> (643) +ALDRICH + +> <CAS_RN> (643) +7568-93-6 + +> <CAT_NO> (643) +A72405 + +> <LONGNAME> (643) +2-amino-1-phenylethanol + +> <MDL_NO> (643) +MFCD00008137 + +> <MF> (643) +C8H11NO + +> <MIN_BP> (643) +160 + +> <MW> (643) +137.181 + +> <NAME> (643) +2-Amino-1-phenylethanol + +> <PURITY> (643) +98 + +$$$$ +715190 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 3 0 +M END +> <BP_UOM> (644) +°C + +> <BRAND> (644) +ALDRICH + +> <CAS_RN> (644) +14044-63-4 + +> <CAT_NO> (644) +715190 + +> <DENSITY> (644) +0.844 + +> <FP> (644) +50 + +> <FP_UOM> (644) +°F + +> <LONGNAME> (644) +3-butynylamine + +> <MAX_BP> (644) +103 + +> <MDL_NO> (644) +MFCD09997741 + +> <MF> (644) +C4H7N + +> <MIN_BP> (644) +100 + +> <MW> (644) +69.1063 + +> <NAME> (644) +1-Amino-3-butyne + +> <PURITY> (644) +95 + +$$$$ +146064 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (645) +ALDRICH + +> <CAS_RN> (645) +107-95-9 + +> <CAT_NO> (645) +146064 + +> <LONGNAME> (645) +beta-alanine + +> <MDL_NO> (645) +MFCD00008200 + +> <MF> (645) +C3H7NO2 + +> <MW> (645) +89.0941 + +> <NAME> (645) +beta-Alanine + +> <PURITY> (645) +99 + +$$$$ +183113 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.2300 0.8600 0.0000 C 0 0 0 0 0 0 + 2.2300 -0.8700 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BP_UOM> (646) +°C + +> <BRAND> (646) +ALDRICH + +> <CAS_RN> (646) +15673-00-4 + +> <CAT_NO> (646) +183113 + +> <DENSITY> (646) +0.752 + +> <FP> (646) +42.8 + +> <FP_UOM> (646) +°F + +> <LONGNAME> (646) +3,3-dimethyl-1-butanamine + +> <MAX_BP> (646) +116 + +> <MDL_NO> (646) +MFCD00008201 + +> <MF> (646) +C6H15N + +> <MIN_BP> (646) +114 + +> <MW> (646) +101.192 + +> <NAME> (646) +3,3-Dimethylbutylamine + +> <PURITY> (646) +97 + +$$$$ +126810 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BP_UOM> (647) +°C + +> <BRAND> (647) +ALDRICH + +> <CAS_RN> (647) +107-85-7 + +> <CAT_NO> (647) +126810 + +> <DENSITY> (647) +0.751 + +> <FP> (647) +30.2 + +> <FP_UOM> (647) +°F + +> <LONGNAME> (647) +3-methyl-1-butanamine + +> <MAX_BP> (647) +97 + +> <MDL_NO> (647) +MFCD00008203 + +> <MF> (647) +C5H13N + +> <MIN_BP> (647) +95 + +> <MW> (647) +87.1649 + +> <NAME> (647) +Isopentylamine + +> <PURITY> (647) +99 + +$$$$ +A8597 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 + 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (648) +SIGMA + +> <CAS_RN> (648) +41365-75-7 + +> <CAT_NO> (648) +A8597 + +> <DENSITY> (648) +0.91 + +> <FP> (648) +172.4 + +> <FP_UOM> (648) +°F + +> <LONGNAME> (648) +3,3-diethoxy-1-propanamine + +> <MDL_NO> (648) +MFCD00142581 + +> <MF> (648) +C7H17NO2 + +> <MW> (648) +147.217 + +> <NAME> (648) +1-Amino-3,3-diethoxypropane + +> <PURITY> (648) +97 + +$$$$ +779407 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 3 0 +M END +> <BRAND> (649) +ALDRICH + +> <CAS_RN> (649) +15252-44-5 + +> <CAT_NO> (649) +779407 + +> <DENSITY> (649) +0.859 + +> <FP_UOM> (649) +°F + +> <LONGNAME> (649) +4-pentynylamine + +> <MDL_NO> (649) +MFCD09923611 + +> <MF> (649) +C5H9N + +> <MW> (649) +83.1332 + +> <NAME> (649) +4-Pentyn-1-amine + +> <PURITY> (649) +92 + +$$$$ +03835 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (650) +SIAL + +> <CAS_RN> (650) +56-12-2 + +> <CAT_NO> (650) +03835 + +> <LONGNAME> (650) +4-aminobutanoic acid + +> <MDL_NO> (650) +MFCD00008226 + +> <MF> (650) +C4H9NO2 + +> <MW> (650) +103.121 + +> <NAME> (650) +gamma-Aminobutyric acid + +> <PURITY> (650) +97 + +$$$$ +636266 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.1000 0.3600 0.0000 C 0 0 0 0 0 0 + 4.1000 0.3600 0.0000 O 0 0 0 0 0 0 + 2.1000 -1.3700 0.0000 C 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 8 1 0 + 5 9 1 0 + 6 7 1 0 +M END +> <BRAND> (651) +ALDRICH + +> <CAS_RN> (651) +13532-77-9 + +> <CAT_NO> (651) +636266 + +> <FP> (651) +226.4 + +> <FP_UOM> (651) +°F + +> <LONGNAME> (651) +5-amino-2,2-dimethyl-1-pentanol + +> <MDL_NO> (651) +MFCD00043626 + +> <MF> (651) +C7H17NO + +> <MW> (651) +131.218 + +> <NAME> (651) +5-Amino-2,2-dimethylpentanol + +$$$$ +A44150 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 + 3.4600 -3.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 9 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (652) +°C + +> <BRAND> (652) +ALDRICH + +> <CAS_RN> (652) +6346-09-4 + +> <CAT_NO> (652) +A44150 + +> <DENSITY> (652) +0.933 + +> <FP> (652) +143.6 + +> <FP_UOM> (652) +°F + +> <LONGNAME> (652) +4,4-diethoxy-1-butanamine + +> <MDL_NO> (652) +MFCD00008227 + +> <MF> (652) +C8H19NO2 + +> <MIN_BP> (652) +196 + +> <MW> (652) +161.244 + +> <NAME> (652) +4-Aminobutyraldehyde diethyl acetal + +> <PURITY> (652) +90 + +$$$$ +123188 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 3.4700 0.9900 0.0000 O 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (653) +ALDRICH + +> <CAS_RN> (653) +660-88-8 + +> <CAT_NO> (653) +123188 + +> <LONGNAME> (653) +5-aminopentanoic acid + +> <MDL_NO> (653) +MFCD00008232 + +> <MF> (653) +C5H11NO2 + +> <MW> (653) +117.148 + +> <NAME> (653) +5-Aminovaleric acid + +> <PURITY> (653) +97 + +$$$$ +07260 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 4.3300 -1.5100 0.0000 O 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (654) +SIAL + +> <CAS_RN> (654) +60-32-2 + +> <CAT_NO> (654) +07260 + +> <LONGNAME> (654) +6-aminohexanoic acid + +> <MDL_NO> (654) +MFCD00008238 + +> <MF> (654) +C6H13NO2 + +> <MW> (654) +131.175 + +> <NAME> (654) +6-Aminohexanoic acid + +> <PURITY> (654) +98.5 + +$$$$ +284637 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 5.2000 0.9900 0.0000 O 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (655) +ALDRICH + +> <CAS_RN> (655) +929-17-9 + +> <CAT_NO> (655) +284637 + +> <LONGNAME> (655) +7-aminoheptanoic acid + +> <MDL_NO> (655) +MFCD00008242 + +> <MF> (655) +C7H15NO2 + +> <MW> (655) +145.202 + +> <NAME> (655) +7-Aminoheptanoic acid + +> <PURITY> (655) +98 + +$$$$ +855294 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 O 0 0 0 0 0 0 + 6.0600 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (656) +ALDRICH + +> <CAS_RN> (656) +1002-57-9 + +> <CAT_NO> (656) +855294 + +> <LONGNAME> (656) +8-aminooctanoic acid + +> <MDL_NO> (656) +MFCD00008245 + +> <MF> (656) +C8H17NO2 + +> <MW> (656) +159.228 + +> <NAME> (656) +8-Aminooctanoic acid + +> <PURITY> (656) +99 + +$$$$ +94200 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 C 0 0 0 0 0 0 + 7.7900 -0.5100 0.0000 C 0 0 0 0 0 0 + 8.6600 -0.0200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BP_UOM> (657) +°C + +> <BRAND> (657) +ALDRICH + +> <CAS_RN> (657) +7307-55-3 + +> <CAT_NO> (657) +94200 + +> <DENSITY> (657) +0.796 + +> <FP> (657) +197.6 + +> <FP_UOM> (657) +°F + +> <LONGNAME> (657) +1-undecanamine + +> <MDL_NO> (657) +MFCD00008152 + +> <MF> (657) +C11H25N + +> <MIN_BP> (657) +240 + +> <MW> (657) +171.326 + +> <NAME> (657) +Undecylamine + +> <PURITY> (657) +98 + +$$$$ +D14204 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 C 0 0 0 0 0 0 + 7.7900 -0.5100 0.0000 C 0 0 0 0 0 0 + 8.6600 -0.0200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BP_UOM> (658) +°C + +> <BRAND> (658) +ALDRICH + +> <CAS_RN> (658) +646-25-3 + +> <CAT_NO> (658) +D14204 + +> <LONGNAME> (658) +1,10-decanediamine + +> <MDL_NO> (658) +MFCD00008151 + +> <MF> (658) +C10H24N2 + +> <MIN_BP> (658) +140 + +> <MW> (658) +172.314 + +> <NAME> (658) +1,10-Diaminodecane + +> <PURITY> (658) +97 + +$$$$ +30692 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 C 0 0 0 0 0 0 + 7.7900 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (659) +°C + +> <BRAND> (659) +ALDRICH + +> <CAS_RN> (659) +2016-57-1 + +> <CAT_NO> (659) +30692 + +> <DENSITY> (659) +0.787 + +> <FP> (659) +192.2 + +> <FP_UOM> (659) +°F + +> <LONGNAME> (659) +1-decanamine + +> <MAX_BP> (659) +218 + +> <MDL_NO> (659) +MFCD00008149 + +> <MF> (659) +C10H23N + +> <MIN_BP> (659) +216 + +> <MW> (659) +157.299 + +> <NAME> (659) +Decylamine + +> <PURITY> (659) +99 + +$$$$ +187127 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 C 0 0 0 0 0 0 + 7.7900 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (660) +°C + +> <BRAND> (660) +ALDRICH + +> <CAS_RN> (660) +646-24-2 + +> <CAT_NO> (660) +187127 + +> <FP> (660) +235.4 + +> <FP_UOM> (660) +°F + +> <LONGNAME> (660) +1,9-nonanediamine + +> <MAX_BP> (660) +259 + +> <MDL_NO> (660) +MFCD00008251 + +> <MF> (660) +C9H22N2 + +> <MIN_BP> (660) +258 + +> <MW> (660) +158.287 + +> <NAME> (660) +1,9-Diaminononane + +> <PURITY> (660) +98 + +$$$$ +74398 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (661) +°C + +> <BRAND> (661) +ALDRICH + +> <CAS_RN> (661) +112-20-9 + +> <CAT_NO> (661) +74398 + +> <DENSITY> (661) +0.782 + +> <FP> (661) +165.2 + +> <FP_UOM> (661) +°F + +> <LONGNAME> (661) +1-nonanamine + +> <MDL_NO> (661) +MFCD00008249 + +> <MF> (661) +C9H21N + +> <MIN_BP> (661) +201 + +> <MW> (661) +143.272 + +> <NAME> (661) +Nonylamine + +> <PURITY> (661) +99.5 + +$$$$ +D22401 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (662) +°C + +> <BRAND> (662) +ALDRICH + +> <CAS_RN> (662) +373-44-4 + +> <CAT_NO> (662) +D22401 + +> <FP> (662) +222.8 + +> <FP_UOM> (662) +°F + +> <LONGNAME> (662) +1,8-octanediamine + +> <MAX_BP> (662) +226 + +> <MDL_NO> (662) +MFCD00008248 + +> <MF> (662) +C8H20N2 + +> <MIN_BP> (662) +225 + +> <MW> (662) +144.26 + +> <NAME> (662) +1,8-Diaminooctane + +> <PURITY> (662) +98 + +$$$$ +74988 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (663) +°C + +> <BRAND> (663) +ALDRICH + +> <CAS_RN> (663) +111-86-4 + +> <CAT_NO> (663) +74988 + +> <DENSITY> (663) +0.782 + +> <FP> (663) +140 + +> <FP_UOM> (663) +°F + +> <LONGNAME> (663) +1-octanamine + +> <MAX_BP> (663) +177 + +> <MDL_NO> (663) +MFCD00008247 + +> <MF> (663) +C8H19N + +> <MIN_BP> (663) +175 + +> <MW> (663) +129.246 + +> <NAME> (663) +Octylamine + +> <PURITY> (663) +99.5 + +$$$$ +D17408 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (664) +°C + +> <BRAND> (664) +ALDRICH + +> <CAS_RN> (664) +646-19-5 + +> <CAT_NO> (664) +D17408 + +> <FP> (664) +190.4 + +> <FP_UOM> (664) +°F + +> <LONGNAME> (664) +1,7-heptanediamine + +> <MAX_BP> (664) +225 + +> <MDL_NO> (664) +MFCD00008246 + +> <MF> (664) +C7H18N2 + +> <MIN_BP> (664) +223 + +> <MW> (664) +130.233 + +> <NAME> (664) +1,7-Diaminoheptane + +> <PURITY> (664) +98 + +$$$$ +126802 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (665) +°C + +> <BRAND> (665) +ALDRICH + +> <CAS_RN> (665) +111-68-2 + +> <CAT_NO> (665) +126802 + +> <DENSITY> (665) +0.777 + +> <FP> (665) +111.2 + +> <FP_UOM> (665) +°F + +> <LONGNAME> (665) +1-heptanamine + +> <MAX_BP> (665) +156 + +> <MDL_NO> (665) +MFCD00008244 + +> <MF> (665) +C7H17N + +> <MIN_BP> (665) +154 + +> <MW> (665) +115.219 + +> <NAME> (665) +Heptylamine + +> <PURITY> (665) +99 + +$$$$ +422002 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (666) +ALDRICH + +> <CAS_RN> (666) +124-09-4 + +> <CAT_NO> (666) +422002 + +> <DENSITY> (666) +0.89 + +> <FP> (666) +201.2 + +> <FP_UOM> (666) +°F + +> <LONGNAME> (666) +1,6-hexanediamine + +> <MDL_NO> (666) +MFCD00008243 + +> <MF> (666) +C6H16N2 + +> <MW> (666) +116.206 + +> <NAME> (666) +Hexamethylenediamine + +> <PURITY> (666) +70 + +$$$$ +A56353 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (667) +°C + +> <BRAND> (667) +ALDRICH + +> <CAS_RN> (667) +4048-33-3 + +> <CAT_NO> (667) +A56353 + +> <LONGNAME> (667) +6-amino-1-hexanol + +> <MAX_BP> (667) +140 + +> <MDL_NO> (667) +MFCD00008241 + +> <MF> (667) +C6H15NO + +> <MIN_BP> (667) +135 + +> <MW> (667) +117.191 + +> <NAME> (667) +6-Amino-1-hexanol + +> <PURITY> (667) +97 + +$$$$ +219703 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (668) +°C + +> <BRAND> (668) +ALDRICH + +> <CAS_RN> (668) +111-26-2 + +> <CAT_NO> (668) +219703 + +> <DENSITY> (668) +0.766 + +> <FP> (668) +80.6 + +> <FP_UOM> (668) +°F + +> <LONGNAME> (668) +1-hexanamine + +> <MAX_BP> (668) +132 + +> <MDL_NO> (668) +MFCD00008240 + +> <MF> (668) +C6H15N + +> <MIN_BP> (668) +131 + +> <MW> (668) +101.192 + +> <NAME> (668) +Hexylamine + +> <PURITY> (668) +99 + +$$$$ +D22606 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (669) +°C + +> <BRAND> (669) +ALDRICH + +> <CAS_RN> (669) +462-94-2 + +> <CAT_NO> (669) +D22606 + +> <DENSITY> (669) +0.873 + +> <FP> (669) +143.6 + +> <FP_UOM> (669) +°F + +> <LONGNAME> (669) +1,5-pentanediamine + +> <MAX_BP> (669) +180 + +> <MDL_NO> (669) +MFCD00008239 + +> <MF> (669) +C5H14N2 + +> <MIN_BP> (669) +178 + +> <MW> (669) +102.18 + +> <NAME> (669) +Cadaverine + +> <PURITY> (669) +95 + +$$$$ +11318 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (670) +°C + +> <BRAND> (670) +ALDRICH + +> <CAS_RN> (670) +2508-29-4 + +> <CAT_NO> (670) +11318 + +> <DENSITY> (670) +0.99 + +> <LONGNAME> (670) +5-amino-1-pentanol + +> <MDL_NO> (670) +MFCD00008237 + +> <MF> (670) +C5H13NO + +> <MIN_BP> (670) +122 + +> <MW> (670) +103.164 + +> <NAME> (670) +5-Amino-1-pentanol solution + +$$$$ +171409 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (671) +°C + +> <BRAND> (671) +ALDRICH + +> <CAS_RN> (671) +110-58-7 + +> <CAT_NO> (671) +171409 + +> <DENSITY> (671) +0.752 + +> <FP> (671) +33.8 + +> <FP_UOM> (671) +°F + +> <LONGNAME> (671) +1-pentanamine + +> <MDL_NO> (671) +MFCD00008236 + +> <MF> (671) +C5H13N + +> <MIN_BP> (671) +104 + +> <MW> (671) +87.1649 + +> <NAME> (671) +Amylamine + +> <PURITY> (671) +99 + +$$$$ +145394 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -3.2500 -4.4400 0.0000 N 0 0 0 0 0 0 + -2.3900 -3.9500 0.0000 C 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 C 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BP_UOM> (672) +°C + +> <BRAND> (672) +ALDRICH + +> <CAS_RN> (672) +13214-66-9 + +> <CAT_NO> (672) +145394 + +> <DENSITY> (672) +0.944 + +> <FP> (672) +215.6 + +> <FP_UOM> (672) +°F + +> <LONGNAME> (672) +4-phenyl-1-butanamine + +> <MAX_BP> (672) +124 + +> <MDL_NO> (672) +MFCD00008231 + +> <MF> (672) +C10H15N + +> <MIN_BP> (672) +123 + +> <MW> (672) +149.236 + +> <NAME> (672) +4-Phenylbutylamine + +> <PURITY> (672) +98 + +$$$$ +D13208 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (673) +°C + +> <BRAND> (673) +ALDRICH + +> <CAS_RN> (673) +110-60-1 + +> <CAT_NO> (673) +D13208 + +> <DENSITY> (673) +0.877 + +> <FP> (673) +123.8 + +> <FP_UOM> (673) +°F + +> <LONGNAME> (673) +1,4-butanediamine + +> <MAX_BP> (673) +160 + +> <MDL_NO> (673) +MFCD00008235 + +> <MF> (673) +C4H12N2 + +> <MIN_BP> (673) +158 + +> <MW> (673) +88.1527 + +> <NAME> (673) +1,4-Diaminobutane + +> <PURITY> (673) +99 + +$$$$ +178330 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (674) +°C + +> <BRAND> (674) +ALDRICH + +> <CAS_RN> (674) +13325-10-5 + +> <CAT_NO> (674) +178330 + +> <DENSITY> (674) +0.967 + +> <FP> (674) +219.2 + +> <FP_UOM> (674) +°F + +> <LONGNAME> (674) +4-amino-1-butanol + +> <MDL_NO> (674) +MFCD00008230 + +> <MF> (674) +C4H11NO + +> <MIN_BP> (674) +206 + +> <MW> (674) +89.1374 + +> <NAME> (674) +4-Amino-1-butanol + +> <PURITY> (674) +98 + +$$$$ +B88985 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (675) +°C + +> <BRAND> (675) +ALDRICH + +> <CAS_RN> (675) +109-73-9 + +> <CAT_NO> (675) +B88985 + +> <DENSITY> (675) +0.74 + +> <FP> (675) +19.4 + +> <FP_UOM> (675) +°F + +> <LONGNAME> (675) +1-butanamine + +> <MDL_NO> (675) +MFCD00011690 + +> <MF> (675) +C4H11N + +> <MIN_BP> (675) +78 + +> <MW> (675) +73.138 + +> <NAME> (675) +Butylamine + +> <PURITY> (675) +99 + +$$$$ +P32406 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 C 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (676) +°C + +> <BRAND> (676) +ALDRICH + +> <CAS_RN> (676) +2038-57-5 + +> <CAT_NO> (676) +P32406 + +> <DENSITY> (676) +0.951 + +> <FP> (676) +195.8 + +> <FP_UOM> (676) +°F + +> <LONGNAME> (676) +3-phenyl-1-propanamine + +> <MDL_NO> (676) +MFCD00008224 + +> <MF> (676) +C9H13N + +> <MIN_BP> (676) +221 + +> <MW> (676) +135.209 + +> <NAME> (676) +3-Phenyl-1-propylamine + +> <PURITY> (676) +98 + +$$$$ +D23602 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (677) +°C + +> <BRAND> (677) +ALDRICH + +> <CAS_RN> (677) +109-76-2 + +> <CAT_NO> (677) +D23602 + +> <DENSITY> (677) +0.888 + +> <FP> (677) +123.8 + +> <FP_UOM> (677) +°F + +> <LONGNAME> (677) +1,3-propanediamine + +> <MDL_NO> (677) +MFCD00008228 + +> <MF> (677) +C3H10N2 + +> <MIN_BP> (677) +140 + +> <MW> (677) +74.1258 + +> <NAME> (677) +1,3-Diaminopropane + +> <PURITY> (677) +99 + +$$$$ +550000 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 3.4700 0.9900 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BP_UOM> (678) +°C + +> <BRAND> (678) +ALDRICH + +> <CAS_RN> (678) +2906-12-9 + +> <CAT_NO> (678) +550000 + +> <DENSITY> (678) +0.845 + +> <FP> (678) +102.2 + +> <FP_UOM> (678) +°F + +> <LONGNAME> (678) +3-isopropoxy-1-propanamine + +> <MAX_BP> (678) +79 + +> <MDL_NO> (678) +MFCD00008220 + +> <MF> (678) +C6H15NO + +> <MIN_BP> (678) +78 + +> <MW> (678) +117.191 + +> <NAME> (678) +3-Isopropoxypropylamine + +> <PURITY> (678) +98 + +$$$$ +123544 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (679) +°C + +> <BRAND> (679) +ALDRICH + +> <CAS_RN> (679) +16499-88-0 + +> <CAT_NO> (679) +123544 + +> <DENSITY> (679) +0.853 + +> <FP> (679) +145.4 + +> <FP_UOM> (679) +°F + +> <LONGNAME> (679) +3-butoxy-1-propanamine + +> <MAX_BP> (679) +170 + +> <MDL_NO> (679) +MFCD00025622 + +> <MF> (679) +C7H17NO + +> <MIN_BP> (679) +169 + +> <MW> (679) +131.218 + +> <NAME> (679) +3-Butoxypropylamine + +> <PURITY> (679) +99 + +$$$$ +239437 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (680) +°C + +> <BRAND> (680) +ALDRICH + +> <CAS_RN> (680) +6291-85-6 + +> <CAT_NO> (680) +239437 + +> <DENSITY> (680) +0.861 + +> <FP> (680) +91.4 + +> <FP_UOM> (680) +°F + +> <LONGNAME> (680) +3-ethoxy-1-propanamine + +> <MAX_BP> (680) +138 + +> <MDL_NO> (680) +MFCD00008221 + +> <MF> (680) +C5H13NO + +> <MIN_BP> (680) +136 + +> <MW> (680) +103.164 + +> <NAME> (680) +3-Ethoxypropylamine + +> <PURITY> (680) +99 + +$$$$ +M25007 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (681) +°C + +> <BRAND> (681) +ALDRICH + +> <CAS_RN> (681) +5332-73-0 + +> <CAT_NO> (681) +M25007 + +> <DENSITY> (681) +0.874 + +> <FP> (681) +80.6 + +> <FP_UOM> (681) +°F + +> <LONGNAME> (681) +3-methoxy-1-propanamine + +> <MAX_BP> (681) +118 + +> <MDL_NO> (681) +MFCD00014831 + +> <MF> (681) +C4H11NO + +> <MIN_BP> (681) +117 + +> <MW> (681) +89.1374 + +> <NAME> (681) +3-Methoxypropylamine + +> <PURITY> (681) +99 + +$$$$ +01887 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (682) +°C + +> <BRAND> (682) +SIAL + +> <CAS_RN> (682) +156-87-6 + +> <CAT_NO> (682) +01887 + +> <DENSITY> (682) +0.982 + +> <FP> (682) +213.8 + +> <FP_UOM> (682) +°F + +> <LONGNAME> (682) +3-amino-1-propanol + +> <MAX_BP> (682) +187 + +> <MDL_NO> (682) +MFCD00008223 + +> <MF> (682) +C3H9NO + +> <MIN_BP> (682) +184 + +> <MW> (682) +75.1106 + +> <NAME> (682) +3-Amino-1-propanol + +> <PURITY> (682) +99.5 + +$$$$ +452572 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 0.1800 -0.9800 0.0000 N 0 0 0 0 0 0 + 1.0500 -0.4800 0.0000 C 0 0 0 0 0 0 + 1.9100 -0.9800 0.0000 C 0 0 0 0 0 0 + 2.7800 -0.4800 0.0000 C 0 0 0 0 0 0 + 3.6400 -0.9900 0.0000 O 0 0 0 0 0 0 + 3.5800 -3.0800 0.0000 O 0 0 0 0 0 0 + 4.4500 -2.5800 0.0000 C 0 0 0 0 0 0 + 5.3200 -3.0800 0.0000 C 0 0 0 0 0 0 + 6.1800 -2.5900 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (683) +ALDRICH + +> <CAS_RN> (683) +34901-14-9 + +> <CAT_NO> (683) +452572 + +> <LONGNAME> (683) +3-amino-1-propanol compound with 1,2-ethanediol (1:1) + +> <MDL_NO> (683) +MFCD00197739 + +> <MW> (683) +137.179 + +> <NAME> (683) +Poly(ethylene glycol) bis(3-aminopropyl) terminated + +$$$$ +239844 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (684) +°C + +> <BRAND> (684) +ALDRICH + +> <CAS_RN> (684) +156-87-6 + +> <CAT_NO> (684) +239844 + +> <DENSITY> (684) +0.982 + +> <FP> (684) +213.8 + +> <FP_UOM> (684) +°F + +> <LONGNAME> (684) +3-amino-1-propanol + +> <MAX_BP> (684) +187 + +> <MDL_NO> (684) +MFCD00008223 + +> <MF> (684) +C3H9NO + +> <MIN_BP> (684) +184 + +> <MW> (684) +75.1106 + +> <NAME> (684) +3-Amino-1-propanol + +> <PURITY> (684) +99 + +$$$$ +109819 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (685) +°C + +> <BRAND> (685) +ALDRICH + +> <CAS_RN> (685) +107-10-8 + +> <CAT_NO> (685) +109819 + +> <DENSITY> (685) +0.719 + +> <FP> (685) +-22 + +> <FP_UOM> (685) +°F + +> <LONGNAME> (685) +1-propanamine + +> <MDL_NO> (685) +MFCD00008205 + +> <MF> (685) +C3H9N + +> <MIN_BP> (685) +48 + +> <MW> (685) +59.1112 + +> <NAME> (685) +Propylamine + +> <PURITY> (685) +98 + +$$$$ +661651 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 0.5500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 12 1 0 + 6 7 1 0 + 7 8 2 0 + 7 11 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (686) +ALDRICH + +> <CAS_RN> (686) +3167-10-0 + +> <CAT_NO> (686) +661651 + +> <LONGNAME> (686) +2-mesitylethanamine + +> <MDL_NO> (686) +MFCD04039744 + +> <MF> (686) +C11H17N · HCl + +> <MW> (686) +163.263 + +> <NAME> (686) +2,4,6-Trimethylphenethylamine hydrochloride + +> <PURITY> (686) +97 + +$$$$ +373591 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -3.2500 -1.4400 0.0000 N 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 O 0 0 0 0 0 0 + 1.1000 -2.9400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BP_UOM> (687) +°C + +> <BRAND> (687) +ALDRICH + +> <CAS_RN> (687) +2045-79-6 + +> <CAT_NO> (687) +373591 + +> <DENSITY> (687) +1.033 + +> <LONGNAME> (687) +2-(2-methoxyphenyl)ethanamine + +> <MAX_BP> (687) +237 + +> <MDL_NO> (687) +MFCD00008186 + +> <MF> (687) +C9H13NO + +> <MIN_BP> (687) +236 + +> <MW> (687) +151.208 + +> <NAME> (687) +2-Methoxyphenethylamine + +> <PURITY> (687) +92 + +$$$$ +733431 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -3.2500 -1.4400 0.0000 N 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (688) +ALDRICH + +> <CAS_RN> (688) +55755-17-4 + +> <CAT_NO> (688) +733431 + +> <DENSITY> (688) +0.939 + +> <FP> (688) +179.6 + +> <FP_UOM> (688) +°F + +> <LONGNAME> (688) +2-(3-methylphenyl)ethylamine + +> <MDL_NO> (688) +MFCD01310828 + +> <MF> (688) +C9H13N + +> <MW> (688) +135.209 + +> <NAME> (688) +3-Methylphenethylamine + +> <PURITY> (688) +97 + +$$$$ +270229 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -3.2500 -1.4400 0.0000 N 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 2.8100 -0.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BP_UOM> (689) +°C + +> <BRAND> (689) +ALDRICH + +> <CAS_RN> (689) +2039-67-0 + +> <CAT_NO> (689) +270229 + +> <DENSITY> (689) +1.038 + +> <FP> (689) +230 + +> <FP_UOM> (689) +°F + +> <LONGNAME> (689) +2-(3-methoxyphenyl)ethanamine + +> <MAX_BP> (689) +119 + +> <MDL_NO> (689) +MFCD00008187 + +> <MF> (689) +C9H13NO + +> <MIN_BP> (689) +118 + +> <MW> (689) +151.208 + +> <NAME> (689) +3-Methoxyphenethylamine + +> <PURITY> (689) +97 + +$$$$ +560537 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 1.9400 1.5500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BP_UOM> (690) +°C + +> <BRAND> (690) +ALDRICH + +> <CAS_RN> (690) +64353-29-3 + +> <CAT_NO> (690) +560537 + +> <LONGNAME> (690) +2-(4-ethylphenyl)ethanamine + +> <MAX_BP> (690) +241 + +> <MDL_NO> (690) +MFCD00079757 + +> <MF> (690) +C10H15N + +> <MIN_BP> (690) +240 + +> <MW> (690) +149.236 + +> <NAME> (690) +4-Ethylphenethylamine + +> <PURITY> (690) +97 + +$$$$ +132020 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BP_UOM> (691) +°C + +> <BRAND> (691) +ALDRICH + +> <CAS_RN> (691) +3261-62-9 + +> <CAT_NO> (691) +132020 + +> <DENSITY> (691) +0.93 + +> <FP> (691) +195.8 + +> <FP_UOM> (691) +°F + +> <LONGNAME> (691) +2-(4-methylphenyl)ethanamine + +> <MDL_NO> (691) +MFCD00008195 + +> <MF> (691) +C9H13N + +> <MIN_BP> (691) +214 + +> <MW> (691) +135.209 + +> <NAME> (691) +2-(p-Tolyl)ethylamine + +> <PURITY> (691) +97 + +$$$$ +123056 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BP_UOM> (692) +°C + +> <BRAND> (692) +ALDRICH + +> <CAS_RN> (692) +13472-00-9 + +> <CAT_NO> (692) +123056 + +> <DENSITY> (692) +1.034 + +> <FP> (692) +235.4 + +> <FP_UOM> (692) +°F + +> <LONGNAME> (692) +4-(2-aminoethyl)aniline + +> <MDL_NO> (692) +MFCD00008194 + +> <MF> (692) +C8H12N2 + +> <MIN_BP> (692) +103 + +> <MW> (692) +136.197 + +> <NAME> (692) +4-(2-Aminoethyl)aniline + +> <PURITY> (692) +97 + +$$$$ +187305 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 O 0 0 0 0 0 0 + 1.9400 1.5500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BP_UOM> (693) +°C + +> <BRAND> (693) +ALDRICH + +> <CAS_RN> (693) +55-81-2 + +> <CAT_NO> (693) +187305 + +> <DENSITY> (693) +1.031 + +> <FP> (693) +230 + +> <FP_UOM> (693) +°F + +> <LONGNAME> (693) +2-(4-methoxyphenyl)ethanamine + +> <MAX_BP> (693) +140 + +> <MDL_NO> (693) +MFCD00008192 + +> <MF> (693) +C9H13NO + +> <MIN_BP> (693) +138 + +> <MW> (693) +151.208 + +> <NAME> (693) +4-Methoxyphenethylamine + +> <PURITY> (693) +98 + +$$$$ +T90344 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BP_UOM> (694) +°C + +> <BRAND> (694) +ALDRICH + +> <CAS_RN> (694) +51-67-2 + +> <CAT_NO> (694) +T90344 + +> <LONGNAME> (694) +4-(2-aminoethyl)phenol + +> <MAX_BP> (694) +181 + +> <MDL_NO> (694) +MFCD00008193 + +> <MF> (694) +C8H11NO + +> <MIN_BP> (694) +175 + +> <MW> (694) +137.181 + +> <NAME> (694) +Tyramine + +> <PURITY> (694) +99 + +$$$$ +128945 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BP_UOM> (695) +°C + +> <BRAND> (695) +ALDRICH + +> <CAS_RN> (695) +64-04-0 + +> <CAT_NO> (695) +128945 + +> <DENSITY> (695) +0.962 + +> <FP> (695) +177.8 + +> <FP_UOM> (695) +°F + +> <LONGNAME> (695) +2-phenylethanamine + +> <MAX_BP> (695) +200 + +> <MDL_NO> (695) +MFCD00008184 + +> <MF> (695) +C8H11N + +> <MIN_BP> (695) +197 + +> <MW> (695) +121.182 + +> <NAME> (695) +Phenethylamine + +> <PURITY> (695) +99 + +$$$$ +648701 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 N 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BP_UOM> (696) +°C + +> <BRAND> (696) +ALDRICH + +> <CAS_RN> (696) +13258-63-4 + +> <CAT_NO> (696) +648701 + +> <DENSITY> (696) +1.0238 + +> <FP> (696) +235.4 + +> <FP_UOM> (696) +°F + +> <LONGNAME> (696) +2-(4-pyridinyl)ethanamine + +> <MDL_NO> (696) +MFCD00038045 + +> <MF> (696) +C7H10N2 + +> <MIN_BP> (696) +104 + +> <MW> (696) +122.17 + +> <NAME> (696) +4-(2-Aminoethyl)pyridine + +> <PURITY> (696) +96 + +$$$$ +A55306 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BP_UOM> (697) +°C + +> <BRAND> (697) +ALDRICH + +> <CAS_RN> (697) +2706-56-1 + +> <CAT_NO> (697) +A55306 + +> <DENSITY> (697) +1.021 + +> <FP> (697) +212 + +> <FP_UOM> (697) +°F + +> <LONGNAME> (697) +2-(2-pyridinyl)ethanamine + +> <MAX_BP> (697) +93 + +> <MDL_NO> (697) +MFCD00006367 + +> <MF> (697) +C7H10N2 + +> <MIN_BP> (697) +92 + +> <MW> (697) +122.17 + +> <NAME> (697) +2-(2-Pyridyl)ethylamine + +> <PURITY> (697) +95 + +$$$$ +255866 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (698) +°C + +> <BRAND> (698) +ALDRICH + +> <CAS_RN> (698) +3399-73-3 + +> <CAT_NO> (698) +255866 + +> <DENSITY> (698) +0.898 + +> <FP> (698) +136.4 + +> <FP_UOM> (698) +°F + +> <LONGNAME> (698) +2-(1-cyclohexen-1-yl)ethylamine + +> <MAX_BP> (698) +54 + +> <MDL_NO> (698) +MFCD00012058 + +> <MF> (698) +C8H15N + +> <MIN_BP> (698) +53 + +> <MW> (698) +125.214 + +> <NAME> (698) +2-(1-Cyclohexenyl)ethylamine + +> <PURITY> (698) +97 + +$$$$ +467359 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 2 0 0 0 + 2.3000 0.3200 0.0000 H 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (699) +ALDRICH + +> <CAS_RN> (699) +40371-51-5 + +> <CAT_NO> (699) +467359 + +> <LONGNAME> (699) +(2S)-4-amino-2-hydroxybutanoic acid + +> <MDL_NO> (699) +MFCD00674110 + +> <MF> (699) +C4H9NO3 + +> <MW> (699) +119.12 + +> <NAME> (699) +(S)-(-)-4-Amino-2-hydroxybutyric acid + +> <PURITY> (699) +96 + +$$$$ +03550 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (700) +°C + +> <BRAND> (700) +SIAL + +> <CAS_RN> (700) +107-15-3 + +> <CAT_NO> (700) +03550 + +> <DENSITY> (700) +0.899 + +> <FP> (700) +100.4 + +> <FP_UOM> (700) +°F + +> <LONGNAME> (700) +1,2-ethanediamine + +> <MDL_NO> (700) +MFCD00008204 + +> <MF> (700) +C2H8N2 + +> <MIN_BP> (700) +118 + +> <MW> (700) +60.0989 + +> <NAME> (700) +Ethylenediamine + +> <PURITY> (700) +99.5 + +$$$$ +391085 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (701) +°C + +> <BRAND> (701) +ALDRICH + +> <CAS_RN> (701) +107-15-3 + +> <CAT_NO> (701) +391085 + +> <DENSITY> (701) +0.899 + +> <FP> (701) +100.4 + +> <FP_UOM> (701) +°F + +> <LONGNAME> (701) +1,2-ethanediamine + +> <MDL_NO> (701) +MFCD00008204 + +> <MF> (701) +C2H8N2 + +> <MIN_BP> (701) +118 + +> <MW> (701) +60.0989 + +> <NAME> (701) +Ethylenediamine + +> <PURITY> (701) +99.5 + +$$$$ +773204 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.1000 0.3600 0.0000 O 0 0 0 0 0 0 + 4.1000 0.3600 0.0000 C 0 0 0 0 0 0 + 4.6000 1.2200 0.0000 C 0 0 0 0 0 0 + 5.6000 1.2200 0.0000 N 0 0 0 0 0 0 + 2.1000 -1.3700 0.0000 C 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 1 0 + 5 11 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (702) +ALDRICH + +> <CAS_RN> (702) +127090-71-5 + +> <CAT_NO> (702) +773204 + +> <FP> (702) +222.8 + +> <FP_UOM> (702) +°F + +> <LONGNAME> (702) +2,2'-(propane-2,2-diylbis(oxy))bis(ethan-1-amine) + +> <MDL_NO> (702) +MFCD20694614 + +> <MF> (702) +C7H18N2O2 + +> <MW> (702) +162.232 + +> <NAME> (702) +2,2-Bis(aminoethoxy)propane + +> <PURITY> (702) +98 + +$$$$ +385506 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 O 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (703) +°C + +> <BRAND> (703) +ALDRICH + +> <CAS_RN> (703) +929-59-9 + +> <CAT_NO> (703) +385506 + +> <DENSITY> (703) +1.015 + +> <FP> (703) +249.8 + +> <FP_UOM> (703) +°F + +> <LONGNAME> (703) +2-[2-(2-aminoethoxy)ethoxy]ethanamine + +> <MAX_BP> (703) +109 + +> <MDL_NO> (703) +MFCD00040474 + +> <MF> (703) +C6H16N2O2 + +> <MIN_BP> (703) +105 + +> <MW> (703) +148.205 + +> <NAME> (703) +2,2'-(Ethylenedioxy)bis(ethylamine) + +> <PURITY> (703) +98 + +$$$$ +768901 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 O 0 0 0 0 0 0 + 5.2000 -0.0100 0.0000 C 0 0 0 0 0 0 + 6.0600 -0.5100 0.0000 C 0 0 0 0 0 0 + 6.9300 -0.0100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (704) +ALDRICH + +> <CAS_RN> (704) +6338-55-2 + +> <CAT_NO> (704) +768901 + +> <DENSITY> (704) +1.0773 + +> <LONGNAME> (704) +2-[2-(2-aminoethoxy)ethoxy]ethanol + +> <MDL_NO> (704) +MFCD07367495 + +> <MF> (704) +C6H15NO3 + +> <MW> (704) +149.19 + +> <NAME> (704) +2-[2-(2-Aminoethoxy)ethoxy]ethanol + +> <PURITY> (704) +96 + +$$$$ +A54059 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 -0.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (705) +°C + +> <BRAND> (705) +ALDRICH + +> <CAS_RN> (705) +929-06-6 + +> <CAT_NO> (705) +A54059 + +> <DENSITY> (705) +1.048 + +> <FP_UOM> (705) +°F + +> <LONGNAME> (705) +2-(2-aminoethoxy)ethanol + +> <MAX_BP> (705) +224 + +> <MDL_NO> (705) +MFCD00008181 + +> <MF> (705) +C4H11NO2 + +> <MIN_BP> (705) +218 + +> <MW> (705) +105.137 + +> <NAME> (705) +2-(2-Aminoethoxy)ethanol + +> <PURITY> (705) +98 + +$$$$ +143693 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (706) +°C + +> <BRAND> (706) +ALDRICH + +> <CAS_RN> (706) +109-85-3 + +> <CAT_NO> (706) +143693 + +> <DENSITY> (706) +0.864 + +> <FP> (706) +53.6 + +> <FP_UOM> (706) +°F + +> <LONGNAME> (706) +2-methoxyethanamine + +> <MDL_NO> (706) +MFCD00008180 + +> <MF> (706) +C3H9NO + +> <MIN_BP> (706) +95 + +> <MW> (706) +75.1106 + +> <NAME> (706) +2-Methoxyethylamine + +> <PURITY> (706) +98 + +$$$$ +448400 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 C 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (707) +°C + +> <BRAND> (707) +ALDRICH + +> <CAS_RN> (707) +1758-46-9 + +> <CAT_NO> (707) +448400 + +> <DENSITY> (707) +1.048 + +> <FP> (707) +224.6 + +> <FP_UOM> (707) +°F + +> <LONGNAME> (707) +2-phenoxyethanamine + +> <MAX_BP> (707) +103 + +> <MDL_NO> (707) +MFCD00052975 + +> <MF> (707) +C8H11NO + +> <MIN_BP> (707) +101 + +> <MW> (707) +137.181 + +> <NAME> (707) +2-Phenoxyethylamine + +> <PURITY> (707) +98 + +$$$$ +15014 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (708) +°C + +> <BRAND> (708) +ALDRICH + +> <CAS_RN> (708) +141-43-5 + +> <CAT_NO> (708) +15014 + +> <DENSITY> (708) +1.012 + +> <FP> (708) +195.8 + +> <FP_UOM> (708) +°F + +> <LONGNAME> (708) +2-aminoethanol + +> <MDL_NO> (708) +MFCD00008183 + +> <MF> (708) +C2H7NO + +> <MIN_BP> (708) +170 + +> <MW> (708) +61.0837 + +> <NAME> (708) +Ethanolamine + +> <PURITY> (708) +99 + +$$$$ +243191 + 10061613032D +http://www.chemnavigator.com + 3 2 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 +M END +> <BP_UOM> (709) +°C + +> <BRAND> (709) +ALDRICH + +> <CAS_RN> (709) +75-04-7 + +> <CAT_NO> (709) +243191 + +> <DENSITY> (709) +0.689 + +> <FP> (709) +-34.6 + +> <FP_UOM> (709) +°F + +> <LONGNAME> (709) +ethanamine + +> <MDL_NO> (709) +MFCD00008160 + +> <MF> (709) +C2H7N + +> <MIN_BP> (709) +16.6 + +> <MW> (709) +45.0843 + +> <NAME> (709) +Ethylamine + +> <PURITY> (709) +97 + +$$$$ +145831 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 +M END +> <BP_UOM> (710) +°C + +> <BRAND> (710) +ALDRICH + +> <CAS_RN> (710) +107-11-9 + +> <CAT_NO> (710) +145831 + +> <DENSITY> (710) +0.761 + +> <FP> (710) +-20.2 + +> <FP_UOM> (710) +°F + +> <LONGNAME> (710) +2-propen-1-amine + +> <MDL_NO> (710) +MFCD00008199 + +> <MF> (710) +C3H7N + +> <MIN_BP> (710) +53 + +> <MW> (710) +57.0953 + +> <NAME> (710) +Allylamine + +> <PURITY> (710) +98 + +$$$$ +T1694 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (711) +SIGMA + +> <CAT_NO> (711) +T1694 + +> <LONGNAME> (711) +(2E)-4-amino-2-butenoic acid + +> <MDL_NO> (711) +MFCD00673818 + +> <MF> (711) +C4H7NO2 + +> <MW> (711) +101.105 + +> <NAME> (711) +(E)-4-Amino-2-butenoic acid + +$$$$ +412643 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 + 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 + 3.4700 2.9900 0.0000 C 0 0 0 0 0 0 + 3.4700 3.9900 0.0000 C 0 0 0 0 0 0 + 4.3400 2.4900 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BP_UOM> (712) +°C + +> <BRAND> (712) +ALDRICH + +> <CAS_RN> (712) +6246-48-6 + +> <CAT_NO> (712) +412643 + +> <DENSITY> (712) +0.829 + +> <FP> (712) +190.4 + +> <FP_UOM> (712) +°F + +> <LONGNAME> (712) +(2E)-3,7-dimethyl-2,6-octadien-1-amine + +> <MDL_NO> (712) +MFCD00192193 + +> <MF> (712) +C10H19N + +> <MIN_BP> (712) +105 + +> <MW> (712) +153.268 + +> <NAME> (712) +Geranylamine + +> <PURITY> (712) +90 + +$$$$ +180378 + 10061613032D +http://www.chemnavigator.com + 15 17 0 0 1 0 0 0 0 0999 V2000 + -0.3600 -2.5900 0.0000 N 0 0 0 0 0 0 + 0.5100 -2.0900 0.0000 C 0 0 0 0 0 0 + 0.5100 -1.0900 0.0000 C 0 0 2 0 0 0 + -0.2000 -0.5100 0.0000 C 0 0 0 0 0 0 + -0.4200 0.5600 0.0000 C 0 0 2 0 0 0 + -0.6200 1.5400 0.0000 H 0 0 0 0 0 0 + -1.4400 0.9100 0.0000 C 0 0 0 0 0 0 + -0.6000 0.3100 0.0000 C 0 0 2 0 0 0 + -0.3800 0.2000 0.0000 H 0 0 0 0 0 0 + -0.4000 -0.7300 0.0000 C 0 0 0 0 0 0 + 0.3000 0.4900 0.0000 C 0 0 0 0 0 0 + 1.2400 0.1300 0.0000 C 0 0 2 0 0 0 + 2.0900 -0.4000 0.0000 H 0 0 0 0 0 0 + 1.2000 -0.7400 0.0000 C 0 0 0 0 0 0 + 0.4500 0.7300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 3 10 1 0 + 3 14 1 0 + 5 4 1 0 + 5 6 1 1 + 5 7 1 0 + 5 15 1 0 + 8 7 1 0 + 8 9 1 6 + 8 10 1 0 + 8 11 1 0 + 12 11 1 0 + 12 13 1 6 + 12 14 1 0 + 12 15 1 0 +M END +> <BP_UOM> (713) +°C + +> <BRAND> (713) +ALDRICH + +> <CAS_RN> (713) +17768-41-1 + +> <CAT_NO> (713) +180378 + +> <DENSITY> (713) +0.933 + +> <FP> (713) +197.6 + +> <FP_UOM> (713) +°F + +> <LONGNAME> (713) +1-adamantylmethylamine + +> <MAX_BP> (713) +85 + +> <MDL_NO> (713) +MFCD00074750 + +> <MF> (713) +C11H19N + +> <MIN_BP> (713) +83 + +> <MW> (713) +165.279 + +> <NAME> (713) +1-Adamantanemethylamine + +> <PURITY> (713) +98 + +$$$$ +857653 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 2 0 0 0 + 0.5000 -0.3900 0.0000 H 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 2 0 0 0 + -0.0700 1.2800 0.0000 H 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 2.4600 0.0000 O 0 0 0 0 0 0 + 1.3600 2.4600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 11 1 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (714) +ALDRICH + +> <CAS_RN> (714) +1197-18-8 + +> <CAT_NO> (714) +857653 + +> <LONGNAME> (714) +4-(aminomethyl)cyclohexanecarboxylic acid + +> <MDL_NO> (714) +MFCD00001466 + +> <MF> (714) +C8H15NO2 + +> <MW> (714) +157.213 + +> <NAME> (714) +trans-4-(Aminomethyl)cyclohexanecarboxylic acid + +> <PURITY> (714) +97 + +$$$$ +689254 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 2 0 0 0 + 0.5000 -0.3900 0.0000 H 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 2 0 0 0 + 1.9300 -0.2000 0.0000 H 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 10 1 0 + 5 6 1 1 + 5 7 1 0 + 5 11 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (715) +ALDRICH + +> <CAS_RN> (715) +133269-87-1 + +> <CAT_NO> (715) +689254 + +> <LONGNAME> (715) +(1S,2R)-2-(aminomethyl)cyclohexanol + +> <MDL_NO> (715) +MFCD17015281 + +> <MF> (715) +C7H15NO + +> <MW> (715) +129.202 + +> <NAME> (715) +(1S,2R)-(+)-trans-2-(Aminomethyl)cyclohexanol + +> <PURITY> (715) +96.5 + +$$$$ +412937 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 1 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 2 0 0 0 + -1.9000 0.1500 0.0000 H 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (716) +°C + +> <BRAND> (716) +ALDRICH + +> <CAS_RN> (716) +7202-43-9 + +> <CAT_NO> (716) +412937 + +> <DENSITY> (716) +0.98 + +> <FP> (716) +114.8 + +> <FP_UOM> (716) +°F + +> <LONGNAME> (716) +(2R)-tetrahydro-2-furanylmethanamine + +> <MDL_NO> (716) +MFCD00192476 + +> <MF> (716) +C5H11NO + +> <MIN_BP> (716) +55 + +> <MW> (716) +101.148 + +> <NAME> (716) +(R)-(-)-Tetrahydrofurfurylamine + +> <PURITY> (716) +99 + +$$$$ +180807 + 10061613032D +http://www.chemnavigator.com + 14 15 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 1 0 0 0 + -0.5900 -0.2400 0.0000 H 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 1 0 0 0 + -1.1400 -1.9200 0.0000 H 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 2 0 0 0 + 0.5800 -0.3100 0.0000 H 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.9300 -2.1800 0.0000 C 0 0 0 0 0 0 + 0.3500 -2.1800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 12 1 0 + 5 6 1 0 + 5 7 1 6 + 5 10 1 0 + 8 7 1 1 + 7 13 1 0 + 7 14 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 + 11 12 1 0 +M END +> <BP_UOM> (717) +°C + +> <BRAND> (717) +ALDRICH + +> <CAS_RN> (717) +38235-68-6 + +> <CAT_NO> (717) +180807 + +> <DENSITY> (717) +0.915 + +> <FP> (717) +172.4 + +> <FP_UOM> (717) +°F + +> <LONGNAME> (717) +[(1S,2R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methanamine + +> <MAX_BP> (717) +99 + +> <MDL_NO> (717) +MFCD00001349 + +> <MF> (717) +C10H19N + +> <MIN_BP> (717) +94 + +> <MW> (717) +153.268 + +> <NAME> (717) +(-)-cis-Myrtanylamine + +> <PURITY> (717) +98 + +$$$$ +689351 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 1 0 0 0 + 0.5000 -0.3900 0.0000 H 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 1 0 0 0 + 1.9300 -0.2000 0.0000 H 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 10 1 0 + 5 6 1 6 + 5 7 1 0 + 5 11 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (718) +ALDRICH + +> <CAS_RN> (718) +133269-86-0 + +> <CAT_NO> (718) +689351 + +> <LONGNAME> (718) +(1R,2S)-2-(aminomethyl)cyclohexanol + +> <MDL_NO> (718) +MFCD15143638 + +> <MF> (718) +C7H15NO + +> <MW> (718) +129.202 + +> <NAME> (718) +(1R,2S)-(-)-trans-2-(Aminomethyl)cyclohexanol + +> <PURITY> (718) +97 + +$$$$ +412945 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 1 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 1 0 0 0 + -1.9000 0.1500 0.0000 H 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 8 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (719) +°C + +> <BRAND> (719) +ALDRICH + +> <CAS_RN> (719) +7175-81-7 + +> <CAT_NO> (719) +412945 + +> <DENSITY> (719) +0.98 + +> <FP> (719) +114.8 + +> <FP_UOM> (719) +°F + +> <LONGNAME> (719) +(2S)-tetrahydro-2-furanylmethanamine + +> <MDL_NO> (719) +MFCD00085303 + +> <MF> (719) +C5H11NO + +> <MIN_BP> (719) +55 + +> <MW> (719) +101.148 + +> <NAME> (719) +(S)-(+)-Tetrahydrofurfurylamine + +> <PURITY> (719) +97 + +$$$$ +PHR1049 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -2.5600 0.8100 0.0000 N 0 0 0 0 0 0 + -1.6900 1.3000 0.0000 C 0 0 0 0 0 0 + -0.8300 0.8000 0.0000 C 0 0 0 0 0 0 + -1.4700 0.0300 0.0000 C 0 0 0 0 0 0 + -1.1200 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.1300 -1.0700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.3100 0.0000 C 0 0 0 0 0 0 + 0.1600 0.6300 0.0000 C 0 0 0 0 0 0 + -0.4900 1.7400 0.0000 C 0 0 0 0 0 0 + -1.1400 2.5000 0.0000 C 0 0 0 0 0 0 + -0.8000 3.4500 0.0000 O 0 0 0 0 0 0 + -1.7300 2.4000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 3 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (720) +SIAL + +> <CAS_RN> (720) +60142-96-3 + +> <CAT_NO> (720) +PHR1049 + +> <LONGNAME> (720) +2-(1-(aminomethyl)cyclohexyl)acetic acid + +> <MDL_NO> (720) +MFCD00865286 + +> <MF> (720) +C9H17NO2 + +> <MW> (720) +171.239 + +> <NAME> (720) +Gabapentin + +$$$$ +SPC00016 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.1200 -3.8200 0.0000 N 0 0 0 0 0 0 + -0.2500 -3.3200 0.0000 C 0 0 0 0 0 0 + -0.2500 -2.3200 0.0000 C 0 0 0 0 0 0 + 0.7400 -2.2300 0.0000 C 0 0 0 0 0 0 + 0.6500 -1.2400 0.0000 O 0 0 0 0 0 0 + -0.3400 -1.3300 0.0000 C 0 0 0 0 0 0 + -1.2400 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.4400 -3.0700 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BRAND> (721) +ALDRICH + +> <CAT_NO> (721) +SPC00016 + +> <LONGNAME> (721) +(3-(aminomethyl)oxetan-3-yl)methanol + +> <MDL_NO> (721) +MFCD09800579 + +> <MW> (721) +117.148 + +> <NAME> (721) +(3-(Aminomethyl)oxetan-3-yl)methanol + +$$$$ +189855 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 O 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 2.2500 -2.0200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 11 1 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BP_UOM> (722) +°C + +> <BRAND> (722) +ALDRICH + +> <CAS_RN> (722) +4393-09-3 + +> <CAT_NO> (722) +189855 + +> <DENSITY> (722) +1.13 + +> <FP> (722) +235.4 + +> <FP_UOM> (722) +°F + +> <LONGNAME> (722) +(2,3-dimethoxyphenyl)methanamine + +> <MDL_NO> (722) +MFCD00052392 + +> <MF> (722) +C9H13NO2 + +> <MIN_BP> (722) +137 + +> <MW> (722) +167.208 + +> <NAME> (722) +2,3-Dimethoxybenzylamine + +> <PURITY> (722) +99 + +$$$$ +432725 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + -0.3700 2.4600 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 2.2500 -2.0200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 11 1 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BP_UOM> (723) +°C + +> <BRAND> (723) +ALDRICH + +> <CAS_RN> (723) +20781-20-8 + +> <CAT_NO> (723) +432725 + +> <DENSITY> (723) +1.113 + +> <FP> (723) +235.4 + +> <FP_UOM> (723) +°F + +> <LONGNAME> (723) +(2,4-dimethoxyphenyl)methanamine + +> <MDL_NO> (723) +MFCD00052393 + +> <MF> (723) +C9H13NO2 + +> <MIN_BP> (723) +140 + +> <MW> (723) +167.208 + +> <NAME> (723) +2,4-Dimethoxybenzylamine + +> <PURITY> (723) +98 + +$$$$ +540315 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2300 0.9700 0.0000 O 0 0 0 0 0 0 + -1.2200 1.9700 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 3.1000 -0.5200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 11 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BP_UOM> (724) +°C + +> <BRAND> (724) +ALDRICH + +> <CAS_RN> (724) +3275-95-4 + +> <CAT_NO> (724) +540315 + +> <DENSITY> (724) +1.11 + +> <FP> (724) +230 + +> <FP_UOM> (724) +°F + +> <LONGNAME> (724) +(2,5-dimethoxyphenyl)methanamine + +> <MDL_NO> (724) +MFCD00052811 + +> <MF> (724) +C9H13NO2 + +> <MIN_BP> (724) +95 + +> <MW> (724) +167.208 + +> <NAME> (724) +2,5-Dimethoxybenzylamine + +> <PURITY> (724) +97 + +$$$$ +690015 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 C 0 0 0 0 0 0 + 3.1000 -0.5200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BRAND> (725) +ALDRICH + +> <CAS_RN> (725) +17300-02-6 + +> <CAT_NO> (725) +690015 + +> <LONGNAME> (725) +2-(aminomethyl)benzylamine + +> <MDL_NO> (725) +MFCD06212556 + +> <MF> (725) +C8H12N2 + +> <MW> (725) +136.197 + +> <NAME> (725) +o-Xylylenediamine + +> <PURITY> (725) +95 + +$$$$ +127132 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (726) +°C + +> <BRAND> (726) +ALDRICH + +> <CAS_RN> (726) +89-93-0 + +> <CAT_NO> (726) +127132 + +> <DENSITY> (726) +0.977 + +> <FP> (726) +183.2 + +> <FP_UOM> (726) +°F + +> <LONGNAME> (726) +(2-methylphenyl)methanamine + +> <MDL_NO> (726) +MFCD00008112 + +> <MF> (726) +C8H11N + +> <MIN_BP> (726) +199 + +> <MW> (726) +121.182 + +> <NAME> (726) +2-Methylbenzylamine + +> <PURITY> (726) +96 + +$$$$ +348015 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BRAND> (727) +ALDRICH + +> <CAS_RN> (727) +4403-69-4 + +> <CAT_NO> (727) +348015 + +> <LONGNAME> (727) +2-(aminomethyl)aniline + +> <MDL_NO> (727) +MFCD00075408 + +> <MF> (727) +C7H10N2 + +> <MW> (727) +122.17 + +> <NAME> (727) +2-Aminobenzylamine + +> <PURITY> (727) +98 + +$$$$ +191388 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 3.1000 -0.5200 0.0000 C 0 0 0 0 0 0 + 3.9700 -1.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (728) +°C + +> <BRAND> (728) +ALDRICH + +> <CAS_RN> (728) +37806-29-4 + +> <CAT_NO> (728) +191388 + +> <DENSITY> (728) +1.015 + +> <FP> (728) +235.4 + +> <FP_UOM> (728) +°F + +> <LONGNAME> (728) +(2-ethoxyphenyl)methanamine + +> <MAX_BP> (728) +74 + +> <MDL_NO> (728) +MFCD00008111 + +> <MF> (728) +C9H13NO + +> <MIN_BP> (728) +69 + +> <MW> (728) +151.208 + +> <NAME> (728) +2-Ethoxybenzylamine + +> <PURITY> (728) +99 + +$$$$ +159883 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 O 0 0 0 0 0 0 + 3.1000 -0.5200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (729) +°C + +> <BRAND> (729) +ALDRICH + +> <CAS_RN> (729) +6850-57-3 + +> <CAT_NO> (729) +159883 + +> <DENSITY> (729) +1.051 + +> <FP> (729) +212 + +> <FP_UOM> (729) +°F + +> <LONGNAME> (729) +(2-methoxyphenyl)methanamine + +> <MDL_NO> (729) +MFCD00008110 + +> <MF> (729) +C8H11NO + +> <MIN_BP> (729) +227 + +> <MW> (729) +137.181 + +> <NAME> (729) +2-Methoxybenzylamine + +> <PURITY> (729) +98 + +$$$$ +V1309 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + -0.3700 2.4600 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 O 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 11 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BP_UOM> (730) +°C + +> <BRAND> (730) +ALDRICH + +> <CAS_RN> (730) +5763-61-1 + +> <CAT_NO> (730) +V1309 + +> <DENSITY> (730) +1.109 + +> <FP> (730) +235.4 + +> <FP_UOM> (730) +°F + +> <LONGNAME> (730) +(3,4-dimethoxyphenyl)methanamine + +> <MAX_BP> (730) +284 + +> <MDL_NO> (730) +MFCD00008116 + +> <MF> (730) +C9H13NO2 + +> <MIN_BP> (730) +281 + +> <MW> (730) +167.208 + +> <NAME> (730) +3,4-Dimethoxybenzylamine + +> <PURITY> (730) +97 + +$$$$ +339806 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + -1.2300 0.9700 0.0000 O 0 0 0 0 0 0 + -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 O 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 11 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BP_UOM> (731) +°C + +> <BRAND> (731) +ALDRICH + +> <CAS_RN> (731) +34967-24-3 + +> <CAT_NO> (731) +339806 + +> <DENSITY> (731) +1.106 + +> <FP> (731) +235.4 + +> <FP_UOM> (731) +°F + +> <LONGNAME> (731) +(3,5-dimethoxyphenyl)methanamine + +> <MAX_BP> (731) +96 + +> <MDL_NO> (731) +MFCD00052813 + +> <MF> (731) +C9H13NO2 + +> <MIN_BP> (731) +94 + +> <MW> (731) +167.208 + +> <NAME> (731) +3,5-Dimethoxybenzylamine + +> <PURITY> (731) +98 + +$$$$ +33421 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 C 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (732) +°C + +> <BRAND> (732) +SIAL + +> <CAS_RN> (732) +1477-55-0 + +> <CAT_NO> (732) +33421 + +> <DENSITY> (732) +1.032 + +> <FP> (732) +235.4 + +> <FP_UOM> (732) +°F + +> <LONGNAME> (732) +3-(aminomethyl)benzylamine + +> <MDL_NO> (732) +MFCD00008119 + +> <MF> (732) +C8H12N2 + +> <MIN_BP> (732) +265 + +> <MW> (732) +136.197 + +> <NAME> (732) +m-Xylylenediamine + +> <PURITY> (732) +98 + +$$$$ +X1202 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 C 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (733) +°C + +> <BRAND> (733) +ALDRICH + +> <CAS_RN> (733) +1477-55-0 + +> <CAT_NO> (733) +X1202 + +> <DENSITY> (733) +1.032 + +> <FP> (733) +235.4 + +> <FP_UOM> (733) +°F + +> <LONGNAME> (733) +3-(aminomethyl)benzylamine + +> <MDL_NO> (733) +MFCD00008119 + +> <MF> (733) +C8H12N2 + +> <MIN_BP> (733) +265 + +> <MW> (733) +136.197 + +> <NAME> (733) +m-Xylylenediamine + +> <PURITY> (733) +99 + +$$$$ +126829 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (734) +°C + +> <BRAND> (734) +ALDRICH + +> <CAS_RN> (734) +100-81-2 + +> <CAT_NO> (734) +126829 + +> <DENSITY> (734) +0.966 + +> <FP> (734) +177.8 + +> <FP_UOM> (734) +°F + +> <LONGNAME> (734) +(3-methylphenyl)methanamine + +> <MAX_BP> (734) +205 + +> <MDL_NO> (734) +MFCD00008118 + +> <MF> (734) +C8H11N + +> <MIN_BP> (734) +202 + +> <MW> (734) +121.182 + +> <NAME> (734) +3-Methylbenzylamine + +> <PURITY> (734) +98 + +$$$$ +721492 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BRAND> (735) +ALDRICH + +> <CAS_RN> (735) +4403-70-7 + +> <CAT_NO> (735) +721492 + +> <FP_UOM> (735) +°F + +> <LONGNAME> (735) +3-aminobenzylamine + +> <MDL_NO> (735) +MFCD00078355 + +> <MF> (735) +C7H10N2 + +> <MW> (735) +122.17 + +> <NAME> (735) +3-Aminobenzylamine + +> <PURITY> (735) +99 + +$$$$ +159891 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 O 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (736) +°C + +> <BRAND> (736) +ALDRICH + +> <CAS_RN> (736) +5071-96-5 + +> <CAT_NO> (736) +159891 + +> <DENSITY> (736) +1.072 + +> <FP> (736) +235.4 + +> <FP_UOM> (736) +°F + +> <LONGNAME> (736) +(3-methoxyphenyl)methanamine + +> <MDL_NO> (736) +MFCD00008115 + +> <MF> (736) +C8H11NO + +> <MIN_BP> (736) +140 + +> <MW> (736) +137.181 + +> <NAME> (736) +3-Methoxybenzylamine + +> <PURITY> (736) +98 + +$$$$ +283746 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 2.4600 0.0000 O 0 0 0 0 0 0 + 1.3600 2.4600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (737) +ALDRICH + +> <CAS_RN> (737) +56-91-7 + +> <CAT_NO> (737) +283746 + +> <LONGNAME> (737) +4-(aminomethyl)benzoic acid + +> <MDL_NO> (737) +MFCD00010203 + +> <MF> (737) +C8H9NO2 + +> <MW> (737) +151.165 + +> <NAME> (737) +4-(Aminomethyl)benzoic acid + +> <PURITY> (737) +97 + +$$$$ +631280 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + -0.5100 1.9600 0.0000 C 0 0 0 0 0 0 + 1.4900 1.9600 0.0000 C 0 0 0 0 0 0 + 0.4900 2.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 +M END +> <BP_UOM> (738) +°C + +> <BRAND> (738) +ALDRICH + +> <CAS_RN> (738) +39895-55-1 + +> <CAT_NO> (738) +631280 + +> <DENSITY> (738) +0.927 + +> <FP> (738) +224.6 + +> <FP_UOM> (738) +°F + +> <LONGNAME> (738) +(4-tert-butylphenyl)methanamine + +> <MAX_BP> (738) +236 + +> <MDL_NO> (738) +MFCD00040754 + +> <MF> (738) +C11H17N + +> <MIN_BP> (738) +235 + +> <MW> (738) +163.263 + +> <NAME> (738) +4-tert-Butylbenzylamine + +> <PURITY> (738) +97 + +$$$$ +279633 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + 1.3500 2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (739) +°C + +> <BRAND> (739) +ALDRICH + +> <CAS_RN> (739) +539-48-0 + +> <CAT_NO> (739) +279633 + +> <LONGNAME> (739) +4-(aminomethyl)benzylamine + +> <MDL_NO> (739) +MFCD00009821 + +> <MF> (739) +C8H12N2 + +> <MIN_BP> (739) +230 + +> <MW> (739) +136.197 + +> <NAME> (739) +p-Xylylenediamine + +> <PURITY> (739) +99 + +$$$$ +M31201 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 +M END +> <BP_UOM> (740) +°C + +> <BRAND> (740) +ALDRICH + +> <CAS_RN> (740) +104-84-7 + +> <CAT_NO> (740) +M31201 + +> <DENSITY> (740) +0.952 + +> <FP> (740) +176 + +> <FP_UOM> (740) +°F + +> <LONGNAME> (740) +(4-methylphenyl)methanamine + +> <MDL_NO> (740) +MFCD00008123 + +> <MF> (740) +C8H11N + +> <MIN_BP> (740) +195 + +> <MW> (740) +121.182 + +> <NAME> (740) +4-Methylbenzylamine + +> <PURITY> (740) +97 + +$$$$ +368466 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 +M END +> <BP_UOM> (741) +°C + +> <BRAND> (741) +ALDRICH + +> <CAS_RN> (741) +4403-71-8 + +> <CAT_NO> (741) +368466 + +> <DENSITY> (741) +1.078 + +> <FP> (741) +235.4 + +> <FP_UOM> (741) +°F + +> <LONGNAME> (741) +4-(aminomethyl)aniline + +> <MDL_NO> (741) +MFCD00075513 + +> <MF> (741) +C7H10N2 + +> <MIN_BP> (741) +101 + +> <MW> (741) +122.17 + +> <NAME> (741) +4-Aminobenzylamine + +> <PURITY> (741) +99 + +$$$$ +M11103 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1.3500 2.4600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (742) +°C + +> <BRAND> (742) +ALDRICH + +> <CAS_RN> (742) +2393-23-9 + +> <CAT_NO> (742) +M11103 + +> <DENSITY> (742) +1.05 + +> <LONGNAME> (742) +(4-methoxyphenyl)methanamine + +> <MAX_BP> (742) +237 + +> <MDL_NO> (742) +MFCD00008122 + +> <MF> (742) +C8H11NO + +> <MIN_BP> (742) +236 + +> <MW> (742) +137.181 + +> <NAME> (742) +4-Methoxybenzylamine + +> <PURITY> (742) +98 + +$$$$ +776505 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 +M END +> <BRAND> (743) +ALDRICH + +> <CAS_RN> (743) +696-60-6 + +> <CAT_NO> (743) +776505 + +> <LONGNAME> (743) +4-(aminomethyl)phenol + +> <MDL_NO> (743) +MFCD00870499 + +> <MF> (743) +C7H9NO + +> <MW> (743) +123.155 + +> <NAME> (743) +4-Hydroxybenzylamine + +$$$$ +185701 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (744) +°C + +> <BRAND> (744) +ALDRICH + +> <CAS_RN> (744) +100-46-9 + +> <CAT_NO> (744) +185701 + +> <DENSITY> (744) +0.981 + +> <FP> (744) +149 + +> <FP_UOM> (744) +°F + +> <LONGNAME> (744) +benzylamine + +> <MAX_BP> (744) +185 + +> <MDL_NO> (744) +MFCD00008106 + +> <MF> (744) +C7H9N + +> <MIN_BP> (744) +184 + +> <MW> (744) +107.155 + +> <NAME> (744) +Benzylamine + +> <PURITY> (744) +99 + +$$$$ +A65603 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 N 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (745) +°C + +> <BRAND> (745) +ALDRICH + +> <CAS_RN> (745) +3731-53-1 + +> <CAT_NO> (745) +A65603 + +> <DENSITY> (745) +1.065 + +> <FP> (745) +219.2 + +> <FP_UOM> (745) +°F + +> <LONGNAME> (745) +4-pyridinylmethanamine + +> <MDL_NO> (745) +MFCD00006449 + +> <MF> (745) +C6H8N2 + +> <MIN_BP> (745) +230 + +> <MW> (745) +108.143 + +> <NAME> (745) +4-(Aminomethyl)pyridine + +> <PURITY> (745) +98 + +$$$$ +P49503 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + -1.1500 -2.9100 0.0000 N 0 0 0 0 0 0 + -0.2800 -2.4100 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + -1.1400 -0.9200 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0900 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + -0.4900 1.5700 0.0000 O 0 0 0 0 0 0 + -1.4900 1.6700 0.0000 C 0 0 0 0 0 0 + -1.9000 0.7600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 5 11 1 0 + 6 7 2 0 + 6 9 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (746) +°C + +> <BRAND> (746) +ALDRICH + +> <CAS_RN> (746) +2620-50-0 + +> <CAT_NO> (746) +P49503 + +> <DENSITY> (746) +1.214 + +> <FP> (746) +230 + +> <FP_UOM> (746) +°F + +> <LONGNAME> (746) +1,3-benzodioxol-5-ylmethanamine + +> <MAX_BP> (746) +139 + +> <MDL_NO> (746) +MFCD00005840 + +> <MF> (746) +C8H9NO2 + +> <MIN_BP> (746) +138 + +> <MW> (746) +151.165 + +> <NAME> (746) +Piperonylamine + +> <PURITY> (746) +97 + +$$$$ +A65409 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 N 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (747) +°C + +> <BRAND> (747) +ALDRICH + +> <CAS_RN> (747) +3731-52-0 + +> <CAT_NO> (747) +A65409 + +> <DENSITY> (747) +1.062 + +> <FP> (747) +226.4 + +> <FP_UOM> (747) +°F + +> <LONGNAME> (747) +3-pyridinylmethanamine + +> <MAX_BP> (747) +74 + +> <MDL_NO> (747) +MFCD00006412 + +> <MF> (747) +C6H8N2 + +> <MIN_BP> (747) +73 + +> <MW> (747) +108.143 + +> <NAME> (747) +3-Picolylamine + +> <PURITY> (747) +99 + +$$$$ +127035 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + 1.1400 -2.0600 0.0000 N 0 0 0 0 0 0 + 2.0100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.5600 0.0000 C 0 0 0 0 0 0 + 1.1500 -0.0800 0.0000 C 0 0 0 0 0 0 + 1.1400 0.9200 0.0000 C 0 0 0 0 0 0 + 2.0000 1.4300 0.0000 C 0 0 0 0 0 0 + 2.8700 0.9400 0.0000 C 0 0 0 0 0 0 + 2.8700 -0.0600 0.0000 C 0 0 0 0 0 0 + 0.2700 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5900 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0900 0.0000 C 0 0 0 0 0 0 + 0.2900 -0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 12 1 0 + 5 6 1 0 + 5 9 1 0 + 6 7 2 0 + 7 8 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 +M END +> <BP_UOM> (748) +°C + +> <BRAND> (748) +ALDRICH + +> <CAS_RN> (748) +118-31-0 + +> <CAT_NO> (748) +127035 + +> <DENSITY> (748) +1.073 + +> <FP> (748) +235.4 + +> <FP_UOM> (748) +°F + +> <LONGNAME> (748) +1-naphthylmethanamine + +> <MAX_BP> (748) +293 + +> <MDL_NO> (748) +MFCD00004048 + +> <MF> (748) +C11H11N + +> <MIN_BP> (748) +290 + +> <MW> (748) +157.215 + +> <NAME> (748) +1-Naphthylmethylamine + +> <PURITY> (748) +97 + +$$$$ +A65204 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 N 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 +M END +> <BP_UOM> (749) +°C + +> <BRAND> (749) +ALDRICH + +> <CAS_RN> (749) +3731-51-9 + +> <CAT_NO> (749) +A65204 + +> <DENSITY> (749) +1.049 + +> <FP> (749) +210.2 + +> <FP_UOM> (749) +°F + +> <LONGNAME> (749) +2-pyridinylmethanamine + +> <MAX_BP> (749) +85 + +> <MDL_NO> (749) +MFCD00006360 + +> <MF> (749) +C6H8N2 + +> <MIN_BP> (749) +82 + +> <MW> (749) +108.143 + +> <NAME> (749) +2-Picolylamine + +> <PURITY> (749) +99 + +$$$$ +415626 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + -0.8200 1.8500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 +M END +> <BP_UOM> (750) +°C + +> <BRAND> (750) +ALDRICH + +> <CAS_RN> (750) +14003-16-8 + +> <CAT_NO> (750) +415626 + +> <DENSITY> (750) +0.997 + +> <FP> (750) +134.6 + +> <FP_UOM> (750) +°F + +> <LONGNAME> (750) +(5-methyl-2-furyl)methanamine + +> <MAX_BP> (750) +73 + +> <MDL_NO> (750) +MFCD00143471 + +> <MF> (750) +C6H9NO + +> <MIN_BP> (750) +71 + +> <MW> (750) +111.144 + +> <NAME> (750) +5-Methylfurfurylamine + +> <PURITY> (750) +97 + +$$$$ +F20009 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 +M END +> <BP_UOM> (751) +°C + +> <BRAND> (751) +ALDRICH + +> <CAS_RN> (751) +617-89-0 + +> <CAT_NO> (751) +F20009 + +> <DENSITY> (751) +1.099 + +> <FP> (751) +98.6 + +> <FP_UOM> (751) +°F + +> <LONGNAME> (751) +2-furylmethanamine + +> <MAX_BP> (751) +146 + +> <MDL_NO> (751) +MFCD00003258 + +> <MF> (751) +C5H7NO + +> <MIN_BP> (751) +145 + +> <MW> (751) +97.1167 + +> <NAME> (751) +Furfurylamine + +> <PURITY> (751) +99 + +$$$$ +M1523 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 N 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + -2.9800 1.8600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BRAND> (752) +SIGMA + +> <CAS_RN> (752) +2763-96-4 + +> <CAT_NO> (752) +M1523 + +> <LONGNAME> (752) +5-(aminomethyl)-3(2H)-isoxazolone + +> <MDL_NO> (752) +MFCD00057894 + +> <MF> (752) +C4H6N2O2 + +> <MW> (752) +114.104 + +> <NAME> (752) +Muscimol + +$$$$ +180467 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 C 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 9 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BRAND> (753) +ALDRICH + +> <CAS_RN> (753) +2579-20-6 + +> <CAT_NO> (753) +180467 + +> <DENSITY> (753) +0.945 + +> <FP> (753) +240.8 + +> <FP_UOM> (753) +°F + +> <LONGNAME> (753) +[3-(aminomethyl)cyclohexyl]methylamine + +> <MDL_NO> (753) +MFCD00001522 + +> <MF> (753) +C8H18N2 + +> <MW> (753) +142.244 + +> <NAME> (753) +1,3-Cyclohexanebis(methylamine), mixture of isomers + +> <PURITY> (753) +99 + +$$$$ +08460 + 10061613032D +http://www.chemnavigator.com + 5 5 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 4 5 1 0 +M END +> <BP_UOM> (754) +°C + +> <BRAND> (754) +SIAL + +> <CAS_RN> (754) +2516-47-4 + +> <CAT_NO> (754) +08460 + +> <DENSITY> (754) +0.83 + +> <FP> (754) +35.6 + +> <FP_UOM> (754) +°F + +> <LONGNAME> (754) +cyclopropylmethylamine + +> <MAX_BP> (754) +86 + +> <MDL_NO> (754) +MFCD00037147 + +> <MF> (754) +C4H9N + +> <MIN_BP> (754) +83 + +> <MW> (754) +71.1222 + +> <NAME> (754) +Cyclopropanemethylamine + +> <PURITY> (754) +96 + +$$$$ +359521 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + -1.3900 -2.2000 0.0000 N 0 0 0 0 0 0 + -0.5300 -1.7000 0.0000 C 0 0 0 0 0 0 + -0.5200 -0.7000 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.2000 0.0000 C 0 0 0 0 0 0 + 0.3400 -0.2000 0.0000 C 0 0 0 0 0 0 + -2.0900 -3.6000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 4 5 1 0 +M END +> <BP_UOM> (755) +°C + +> <BRAND> (755) +ALDRICH + +> <CAT_NO> (755) +359521 + +> <DENSITY> (755) +0.82 + +> <FP> (755) +35.6 + +> <FP_UOM> (755) +°F + +> <LONGNAME> (755) +cyclopropylmethanamine hydrate + +> <MDL_NO> (755) +MFCD12407110 + +> <MF> (755) +C4H9N + +> <MIN_BP> (755) +86 + +> <MW> (755) +89.1374 + +> <NAME> (755) +(Aminomethyl)cyclopropane + +> <PURITY> (755) +97 + +$$$$ +101842 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (756) +°C + +> <BRAND> (756) +ALDRICH + +> <CAS_RN> (756) +3218-02-8 + +> <CAT_NO> (756) +101842 + +> <DENSITY> (756) +0.87 + +> <FP> (756) +118.4 + +> <FP_UOM> (756) +°F + +> <LONGNAME> (756) +cyclohexylmethanamine + +> <MAX_BP> (756) +161 + +> <MDL_NO> (756) +MFCD00001520 + +> <MF> (756) +C7H15N + +> <MIN_BP> (756) +159 + +> <MW> (756) +113.203 + +> <NAME> (756) +Cyclohexanemethylamine + +> <PURITY> (756) +98 + +$$$$ +745693 + 10061613032D +http://www.chemnavigator.com + 6 6 0 0 0 0 0 0 0 0999 V2000 + 0.4200 -3.4500 0.0000 N 0 0 0 0 0 0 + 1.2900 -2.9500 0.0000 C 0 0 0 0 0 0 + 1.2900 -1.9500 0.0000 C 0 0 0 0 0 0 + 2.0000 -1.2400 0.0000 C 0 0 0 0 0 0 + 1.2900 -0.5300 0.0000 O 0 0 0 0 0 0 + 0.5800 -1.2400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (757) +ALDRICH + +> <CAS_RN> (757) +6246-05-5 + +> <CAT_NO> (757) +745693 + +> <FP> (757) +143.6 + +> <FP_UOM> (757) +°F + +> <LONGNAME> (757) +oxetan-3-ylmethanamine + +> <MDL_NO> (757) +MFCD12547197 + +> <MF> (757) +C4H9NO + +> <MW> (757) +87.1216 + +> <NAME> (757) +3-(Aminomethyl)oxetane + +> <PURITY> (757) +97 + +$$$$ +736759 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 C 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 O 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (758) +ALDRICH + +> <CAS_RN> (758) +165253-31-6 + +> <CAT_NO> (758) +736759 + +> <DENSITY> (758) +0.992 + +> <FP> (758) +136.4 + +> <FP_UOM> (758) +°F + +> <LONGNAME> (758) +tetrahydro-3-furanylmethanamine + +> <MDL_NO> (758) +MFCD08234925 + +> <MF> (758) +C5H11NO + +> <MW> (758) +101.148 + +> <NAME> (758) +3-(Aminomethyl)tetrahydrofuran + +> <PURITY> (758) +95 + +$$$$ +483117 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 O 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + -0.4400 1.2900 0.0000 C 0 0 0 0 0 0 + -1.4800 2.0400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 5 8 1 0 + 5 9 1 0 + 6 7 1 0 +M END +> <BP_UOM> (759) +°C + +> <BRAND> (759) +ALDRICH + +> <CAS_RN> (759) +22195-47-7 + +> <CAT_NO> (759) +483117 + +> <DENSITY> (759) +1.012 + +> <FP> (759) +154.4 + +> <FP_UOM> (759) +°F + +> <LONGNAME> (759) +(2,2-dimethyl-1,3-dioxolan-4-yl)methylamine + +> <MAX_BP> (759) +148 + +> <MDL_NO> (759) +MFCD01321384 + +> <MF> (759) +C6H13NO2 + +> <MIN_BP> (759) +147 + +> <MW> (759) +131.175 + +> <NAME> (759) +2,2-Dimethyl-1,3-dioxolane-4-methanamine + +> <PURITY> (759) +97 + +$$$$ +131911 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -2.7700 -2.0000 0.0000 N 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 O 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (760) +°C + +> <BRAND> (760) +ALDRICH + +> <CAS_RN> (760) +4795-29-3 + +> <CAT_NO> (760) +131911 + +> <DENSITY> (760) +0.98 + +> <FP> (760) +109.4 + +> <FP_UOM> (760) +°F + +> <LONGNAME> (760) +tetrahydro-2-furanylmethylamine + +> <MAX_BP> (760) +154 + +> <MDL_NO> (760) +MFCD00005373 + +> <MF> (760) +C5H11NO + +> <MIN_BP> (760) +153 + +> <MW> (760) +101.148 + +> <NAME> (760) +Tetrahydrofurfurylamine + +> <PURITY> (760) +97 + +$$$$ +678848 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -1.0800 -2.0500 0.0000 N 0 0 0 0 0 0 + -0.2200 -1.5500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0400 0.0000 O 0 0 0 0 0 0 + 0.6400 0.9600 0.0000 C 0 0 0 0 0 0 + -0.2300 1.4500 0.0000 C 0 0 0 0 0 0 + -0.2400 2.4500 0.0000 C 0 0 0 0 0 0 + 0.6200 2.9600 0.0000 C 0 0 0 0 0 0 + 1.4800 2.4600 0.0000 C 0 0 0 0 0 0 + 1.4900 1.4600 0.0000 C 0 0 0 0 0 0 + -1.0900 0.9400 0.0000 O 0 0 0 0 0 0 + -1.0800 -0.0600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 12 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BP_UOM> (761) +°C + +> <BRAND> (761) +ALDRICH + +> <CAS_RN> (761) +4442-59-5 + +> <CAT_NO> (761) +678848 + +> <DENSITY> (761) +1.1679 + +> <LONGNAME> (761) +2,3-dihydro-1,4-benzodioxin-2-ylmethanamine + +> <MAX_BP> (761) +110 + +> <MDL_NO> (761) +MFCD00203985 + +> <MF> (761) +C9H11NO2 + +> <MIN_BP> (761) +105 + +> <MW> (761) +165.192 + +> <NAME> (761) +2-Aminomethyl-1,4-benzodioxane + +> <PURITY> (761) +97 + +$$$$ +241407 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + 0.0000 0.6500 0.0000 H 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 +M END +> <BP_UOM> (762) +°C + +> <BRAND> (762) +ALDRICH + +> <CAS_RN> (762) +34985-37-0 + +> <CAT_NO> (762) +241407 + +> <DENSITY> (762) +0.738 + +> <FP> (762) +53.6 + +> <FP_UOM> (762) +°F + +> <LONGNAME> (762) +(2S)-2-methyl-1-butanamine + +> <MAX_BP> (762) +45 + +> <MDL_NO> (762) +MFCD00064430 + +> <MF> (762) +C5H13N + +> <MIN_BP> (762) +40 + +> <MW> (762) +87.1649 + +> <NAME> (762) +(S)-(-)-2-Methylbutylamine + +> <PURITY> (762) +95 + +$$$$ +714119 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 2 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (763) +ALDRICH + +> <CAS_RN> (763) +1217700-75-8 + +> <CAT_NO> (763) +714119 + +> <LONGNAME> (763) +(2R)-3-amino-2-(hydroxymethyl)propanoic acid + +> <MDL_NO> (763) +MFCD15143425 + +> <MF> (763) +C4H9NO3 + +> <MW> (763) +119.12 + +> <NAME> (763) +(R)-3-Amino-2-(hydroxymethyl)propionic acid + +> <PURITY> (763) +96 + +$$$$ +51511 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 2 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (764) +SIGMA + +> <CAT_NO> (764) +51511 + +> <LONGNAME> (764) +(2S)-3-amino-2-methylpropanoic acid + +> <MDL_NO> (764) +MFCD07372875 + +> <MF> (764) +C4H9NO2 + +> <MW> (764) +103.121 + +> <NAME> (764) +L-3-Aminoisobutyric acid + +> <PURITY> (764) +97 + +$$$$ +461385 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BP_UOM> (765) +°C + +> <BRAND> (765) +ALDRICH + +> <CAS_RN> (765) +28163-64-6 + +> <CAT_NO> (765) +461385 + +> <DENSITY> (765) +0.945 + +> <FP> (765) +177.8 + +> <FP_UOM> (765) +°F + +> <LONGNAME> (765) +(2R)-2-phenylpropylamine + +> <MDL_NO> (765) +MFCD00216740 + +> <MF> (765) +C9H13N + +> <MIN_BP> (765) +197 + +> <MW> (765) +135.209 + +> <NAME> (765) +(R)-(+)-beta-Methylphenethylamine + +> <PURITY> (765) +99 + +$$$$ +06054 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 2 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (766) +SIAL + +> <CAS_RN> (766) +632-13-3 + +> <CAT_NO> (766) +06054 + +> <LONGNAME> (766) +(2S)-3-amino-2-hydroxypropanoic acid + +> <MDL_NO> (766) +MFCD03428326 + +> <MF> (766) +C3H7NO3 + +> <MW> (766) +105.093 + +> <NAME> (766) +L-Isoserine + +> <PURITY> (766) +98 + +$$$$ +473960 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + 0.0000 0.6500 0.0000 H 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (767) +°C + +> <BRAND> (767) +ALDRICH + +> <CAS_RN> (767) +61278-21-5 + +> <CAT_NO> (767) +473960 + +> <DENSITY> (767) +1.175 + +> <FP> (767) +235.4 + +> <FP_UOM> (767) +°F + +> <LONGNAME> (767) +(2S)-3-amino-1,2-propanediol + +> <MAX_BP> (767) +119 + +> <MDL_NO> (767) +MFCD00798260 + +> <MF> (767) +C3H9NO2 + +> <MIN_BP> (767) +117 + +> <MW> (767) +91.11 + +> <NAME> (767) +(S)-3-Amino-1,2-propanediol + +> <PURITY> (767) +98 + +$$$$ +238856 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 2 0 0 0 + 0.8700 2.1500 0.0000 H 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 +M END +> <BP_UOM> (768) +°C + +> <BRAND> (768) +ALDRICH + +> <CAS_RN> (768) +2799-16-8 + +> <CAT_NO> (768) +238856 + +> <DENSITY> (768) +0.954 + +> <FP> (768) +159.8 + +> <FP_UOM> (768) +°F + +> <LONGNAME> (768) +(2R)-1-amino-2-propanol + +> <MDL_NO> (768) +MFCD00064428 + +> <MF> (768) +C3H9NO + +> <MIN_BP> (768) +160 + +> <MW> (768) +75.1106 + +> <NAME> (768) +(R)-(-)-1-Amino-2-propanol + +> <PURITY> (768) +98 + +$$$$ +74460 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 O 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 8 13 1 0 + 9 10 2 0 + 9 12 1 0 + 10 11 1 0 +M END +> <BRAND> (769) +SIAL + +> <CAS_RN> (769) +51-41-2 + +> <CAT_NO> (769) +74460 + +> <LONGNAME> (769) +4-[(1R)-2-amino-1-hydroxyethyl]-1,2-benzenediol + +> <MDL_NO> (769) +MFCD00025592 + +> <MF> (769) +C8H11NO3 + +> <MW> (769) +169.18 + +> <NAME> (769) +(-)-Norepinephrine + +> <PURITY> (769) +98 + +$$$$ +A7257 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 O 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 8 13 1 0 + 9 10 2 0 + 9 12 1 0 + 10 11 1 0 +M END +> <BRAND> (770) +SIGMA + +> <CAS_RN> (770) +51-41-2 + +> <CAT_NO> (770) +A7257 + +> <LONGNAME> (770) +4-[(1R)-2-amino-1-hydroxyethyl]-1,2-benzenediol + +> <MDL_NO> (770) +MFCD00025592 + +> <MF> (770) +C8H11NO3 + +> <MW> (770) +169.18 + +> <NAME> (770) +(-)-Norepinephrine + +> <PURITY> (770) +98 + +$$$$ +494577 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (771) +ALDRICH + +> <CAS_RN> (771) +2549-14-6 + +> <CAT_NO> (771) +494577 + +> <LONGNAME> (771) +(1R)-2-amino-1-phenylethanol + +> <MDL_NO> (771) +MFCD00239406 + +> <MF> (771) +C8H11NO + +> <MW> (771) +137.181 + +> <NAME> (771) +(R)-(-)-2-Amino-1-phenylethanol + +> <PURITY> (771) +97 + +$$$$ +Y0001805 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 1 0 0 0 + 0.8700 -0.8500 0.0000 H 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 + 3.4700 -1.0100 0.0000 O 0 0 0 0 0 0 + 2.6000 -2.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (772) +SIAL + +> <CAS_RN> (772) +148553-50-8 + +> <CAT_NO> (772) +Y0001805 + +> <LONGNAME> (772) +(S)-3-(aminomethyl)-5-methylhexanoic acid + +> <MDL_NO> (772) +MFCD00917044 + +> <MF> (772) +C8H17NO2 + +> <MW> (772) +159.228 + +> <NAME> (772) +Pregabalin + +$$$$ +714127 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 1 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (773) +ALDRICH + +> <CAS_RN> (773) +930784-11-5 + +> <CAT_NO> (773) +714127 + +> <LONGNAME> (773) +(2S)-3-amino-2-(hydroxymethyl)propanoic acid + +> <MDL_NO> (773) +MFCD15143424 + +> <MF> (773) +C4H9NO3 + +> <MW> (773) +119.12 + +> <NAME> (773) +(S)-3-Amino-2-(hydroxymethyl)propionic acid + +> <PURITY> (773) +96 + +$$$$ +68337 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 1 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (774) +SIGMA + +> <CAT_NO> (774) +68337 + +> <LONGNAME> (774) +(2R)-3-amino-2-methylpropanoic acid + +> <MDL_NO> (774) +MFCD01076229 + +> <MF> (774) +C4H9NO2 + +> <MW> (774) +103.121 + +> <NAME> (774) +D-3-Aminoisobutyric acid + +> <PURITY> (774) +97 + +$$$$ +461393 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 1 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (775) +ALDRICH + +> <CAS_RN> (775) +17596-79-1 + +> <CAT_NO> (775) +461393 + +> <DENSITY> (775) +0.945 + +> <FP> (775) +177.8 + +> <FP_UOM> (775) +°F + +> <LONGNAME> (775) +(2S)-2-phenylpropylamine + +> <MDL_NO> (775) +MFCD00216741 + +> <MF> (775) +C9H13N + +> <MW> (775) +135.209 + +> <NAME> (775) +(S)-beta-Methylphenethylamine + +> <PURITY> (775) +99 + +$$$$ +714194 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + 1.1400 -2.0900 0.0000 N 0 0 0 0 0 0 + 2.0100 -1.5900 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.5900 0.0000 C 0 0 1 0 0 0 + 2.0100 0.0600 0.0000 H 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9200 0.0000 C 0 0 0 0 0 0 + 0.2800 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 2.8800 -0.0900 0.0000 C 0 0 0 0 0 0 + 2.8800 0.9100 0.0000 O 0 0 0 0 0 0 + 3.7400 -0.5900 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 11 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (776) +ALDRICH + +> <CAS_RN> (776) +1008-63-5 + +> <CAT_NO> (776) +714194 + +> <LONGNAME> (776) +(2R)-3-amino-2-phenylpropanoic acid + +> <MDL_NO> (776) +MFCD10698585 + +> <MF> (776) +C9H11NO2 + +> <MW> (776) +165.192 + +> <NAME> (776) +(R)-3-Amino-2-phenylpropionic acid + +> <PURITY> (776) +98 + +$$$$ +68905 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 1 0 0 0 + -0.8700 0.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (777) +SIAL + +> <CAS_RN> (777) +632-11-1 + +> <CAT_NO> (777) +68905 + +> <LONGNAME> (777) +(2R)-3-amino-2-hydroxypropanoic acid + +> <MDL_NO> (777) +MFCD05863991 + +> <MF> (777) +C3H7NO3 + +> <MW> (777) +105.093 + +> <NAME> (777) +D-Isoserin + +$$$$ +542946 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 + -1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 1 0 0 0 + -1.7300 0.6500 0.0000 H 0 0 0 0 0 0 + -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (778) +ALDRICH + +> <CAS_RN> (778) +7013-05-0 + +> <CAT_NO> (778) +542946 + +> <LONGNAME> (778) +(3S)-4-amino-3-hydroxybutanoic acid + +> <MDL_NO> (778) +MFCD00672884 + +> <MF> (778) +C4H9NO3 + +> <MW> (778) +119.12 + +> <NAME> (778) +(S)-(+)-4-Amino-3-hydroxybutyric acid + +> <PURITY> (778) +97 + +$$$$ +09267 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + 0.0000 0.6500 0.0000 H 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 +M END +> <BRAND> (779) +SIAL + +> <CAS_RN> (779) +66211-46-9 + +> <CAT_NO> (779) +09267 + +> <FP> (779) +235.4 + +> <FP_UOM> (779) +°F + +> <LONGNAME> (779) +(2R)-3-amino-1,2-propanediol + +> <MDL_NO> (779) +MFCD00798261 + +> <MF> (779) +C3H9NO2 + +> <MW> (779) +91.11 + +> <NAME> (779) +(R)-3-Amino-1,2-propanediol + +> <PURITY> (779) +98 + +$$$$ +238864 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + 0.8700 2.1500 0.0000 H 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 +M END +> <BP_UOM> (780) +°C + +> <BRAND> (780) +ALDRICH + +> <CAS_RN> (780) +2799-17-9 + +> <CAT_NO> (780) +238864 + +> <DENSITY> (780) +0.954 + +> <FP> (780) +159.8 + +> <FP_UOM> (780) +°F + +> <LONGNAME> (780) +(2S)-1-amino-2-propanol + +> <MDL_NO> (780) +MFCD00064429 + +> <MF> (780) +C3H9NO + +> <MIN_BP> (780) +160 + +> <MW> (780) +75.1106 + +> <NAME> (780) +(S)-(+)-1-Amino-2-propanol + +> <PURITY> (780) +98 + +$$$$ +09222 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 1 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (781) +SIAL + +> <CAS_RN> (781) +56613-81-1 + +> <CAT_NO> (781) +09222 + +> <LONGNAME> (781) +(1S)-2-amino-1-phenylethanol + +> <MDL_NO> (781) +MFCD00239405 + +> <MF> (781) +C8H11NO + +> <MW> (781) +137.181 + +> <NAME> (781) +(S)-2-Amino-1-phenylethanol + +> <PURITY> (781) +97 + +$$$$ +140198 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 +M END +> <BRAND> (782) +ALDRICH + +> <CAS_RN> (782) +624-82-8 + +> <CAT_NO> (782) +140198 + +> <LONGNAME> (782) +N'-hydroxyimidoformamide + +> <MDL_NO> (782) +MFCD00008125 + +> <MF> (782) +CH4N2O + +> <MW> (782) +60.0556 + +> <NAME> (782) +Formamidoxime + +> <PURITY> (782) +99 + +$$$$ +295531 + 10061613032D +http://www.chemnavigator.com + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 +M END +> <BP_UOM> (783) +°C + +> <BRAND> (783) +ALDRICH + +> <CAS_RN> (783) +74-89-5 + +> <CAT_NO> (783) +295531 + +> <DENSITY> (783) +0.7 + +> <FP_UOM> (783) +°F + +> <LONGNAME> (783) +methanamine + +> <MDL_NO> (783) +MFCD00008104 + +> <MF> (783) +CH5N + +> <MIN_BP> (783) +-6.3 + +> <MW> (783) +31.0574 + +> <NAME> (783) +Methylamine + +> <PURITY> (783) +98 + +$$$$ +F15803 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -1.2800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 0.7100 0.0000 N 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -3.3200 -1.9100 0.0000 C 0 0 0 0 0 0 + -3.3200 -2.9100 0.0000 O 0 0 0 0 0 0 + -4.1800 -1.4000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (784) +ALDRICH + +> <CAS_RN> (784) +3473-63-0 + +> <CAT_NO> (784) +F15803 + +> <LONGNAME> (784) +imidoformamide acetate + +> <MDL_NO> (784) +MFCD00012866 + +> <MF> (784) +CH4N2 · C2H4O2 + +> <MW> (784) +104.109 + +> <NAME> (784) +Formamidine acetate salt + +> <PURITY> (784) +99 + +$$$$ +185906 + 10061613032D +http://www.chemnavigator.com + 3 2 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 +M END +> <BP_UOM> (785) +°C + +> <BRAND> (785) +ALDRICH + +> <CAS_RN> (785) +75-12-7 + +> <CAT_NO> (785) +185906 + +> <DENSITY> (785) +1.134 + +> <FP> (785) +347 + +> <FP_UOM> (785) +°F + +> <LONGNAME> (785) +formamide + +> <MDL_NO> (785) +MFCD00007941 + +> <MF> (785) +CH3NO + +> <MIN_BP> (785) +210 + +> <MW> (785) +45.0409 + +> <NAME> (785) +Formamide + +> <PURITY> (785) +98 + +$$$$ +720259 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 +M END +> <BRAND> (786) +ALDRICH + +> <CAS_RN> (786) +124703-69-1 + +> <CAT_NO> (786) +720259 + +> <FP_UOM> (786) +°F + +> <LONGNAME> (786) +methyl (2E)-3-amino-2-propenoate + +> <MDL_NO> (786) +MFCD07368055 + +> <MF> (786) +C4H7NO2 + +> <MW> (786) +101.105 + +> <NAME> (786) +Methyl 3-aminoacrylate, mixture of E and Z isomers + +> <PURITY> (786) +97 + +$$$$ +469564 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -1.9800 -0.8100 0.0000 N 0 0 0 0 0 0 + -1.1100 -0.3200 0.0000 C 0 0 2 0 0 0 + -0.7600 -1.2600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4200 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.6500 0.0000 C 0 0 1 0 0 0 + 1.2800 -0.1500 0.0000 H 0 0 0 0 0 0 + 0.5200 0.2800 0.0000 C 0 0 0 0 0 0 + -0.4700 0.4500 0.0000 C 0 0 0 0 0 0 + 1.8500 -0.8200 0.0000 C 0 0 0 0 0 0 + 2.0100 0.1700 0.0000 N 0 0 0 0 0 0 + 1.6800 -1.8000 0.0000 C 0 0 0 0 0 0 + 2.8300 -0.9800 0.0000 C 0 0 0 0 0 0 + -1.7600 0.4500 0.0000 C 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 8 1 0 + 2 13 1 0 + 3 4 1 0 + 5 4 1 0 + 5 6 1 6 + 5 7 1 0 + 5 9 1 0 + 7 8 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 +M END +> <BP_UOM> (787) +°C + +> <BRAND> (787) +ALDRICH + +> <CAS_RN> (787) +54166-24-4 + +> <CAT_NO> (787) +469564 + +> <DENSITY> (787) +0.918 + +> <FP> (787) +212 + +> <FP_UOM> (787) +°F + +> <LONGNAME> (787) +1-(4-amino-4-methylcyclohexyl)-1-methylethylamine + +> <MDL_NO> (787) +A_____469564 + +> <MF> (787) +C10H22N2 + +> <MIN_BP> (787) +233 + +> <MW> (787) +170.298 + +> <NAME> (787) +cis-1,8-Diamino-p-menthane + +> <PURITY> (787) +98 + +$$$$ +523690 + 10061613032D +http://www.chemnavigator.com + 14 16 0 0 1 0 0 0 0 0999 V2000 + -1.5600 -1.4900 0.0000 N 0 0 0 0 0 0 + -0.6900 -0.9900 0.0000 C 0 0 2 0 0 0 + -0.5400 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 0.6400 0.0000 C 0 0 2 0 0 0 + 0.0600 1.7000 0.0000 C 0 0 0 0 0 0 + -0.0300 0.6800 0.0000 C 0 0 2 0 0 0 + -0.0100 0.4300 0.0000 H 0 0 0 0 0 0 + -0.8300 -0.0200 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.0200 0.0000 C 0 0 0 0 0 0 + 0.7300 -1.0100 0.0000 C 0 0 2 0 0 0 + 0.7000 -2.0000 0.0000 H 0 0 0 0 0 0 + -0.0400 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 + 1.0200 1.3000 0.0000 O 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 8 1 0 + 2 12 1 0 + 4 3 1 0 + 4 5 1 0 + 4 13 1 0 + 4 14 1 1 + 6 5 1 0 + 6 7 1 6 + 6 8 1 0 + 6 9 1 0 + 10 9 1 0 + 10 11 1 6 + 10 12 1 0 + 10 13 1 0 +M END +> <BRAND> (788) +ALDRICH + +> <CAS_RN> (788) +702-82-9 + +> <CAT_NO> (788) +523690 + +> <FP> (788) +230 + +> <FP_UOM> (788) +°F + +> <LONGNAME> (788) +(5R,7S)-3-aminotricyclo[3.3.1.1~3,7~]decan-1-ol + +> <MDL_NO> (788) +MFCD01821204 + +> <MF> (788) +C10H17NO + +> <MW> (788) +167.251 + +> <NAME> (788) +3-Amino-1-adamantanol + +> <PURITY> (788) +96 + +$$$$ +138576 + 10061613032D +http://www.chemnavigator.com + 14 16 0 0 1 0 0 0 0 0999 V2000 + -1.5600 -1.4900 0.0000 N 0 0 0 0 0 0 + -0.6900 -0.9900 0.0000 C 0 0 2 0 0 0 + -0.5400 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 0.6400 0.0000 C 0 0 2 0 0 0 + 1.0200 1.3000 0.0000 H 0 0 0 0 0 0 + 0.0600 1.7000 0.0000 C 0 0 0 0 0 0 + -0.0300 0.6800 0.0000 C 0 0 2 0 0 0 + -0.0100 0.4300 0.0000 H 0 0 0 0 0 0 + -0.8300 -0.0200 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.0200 0.0000 C 0 0 0 0 0 0 + 0.7300 -1.0100 0.0000 C 0 0 2 0 0 0 + 0.7000 -2.0000 0.0000 H 0 0 0 0 0 0 + -0.0400 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 9 1 0 + 2 13 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 14 1 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 10 1 0 + 11 10 1 0 + 11 12 1 6 + 11 13 1 0 + 11 14 1 0 +M END +> <BRAND> (789) +ALDRICH + +> <CAS_RN> (789) +768-94-5 + +> <CAT_NO> (789) +138576 + +> <LONGNAME> (789) +1-adamantylamine + +> <MDL_NO> (789) +MFCD00074732 + +> <MF> (789) +C10H17N + +> <MW> (789) +151.252 + +> <NAME> (789) +1-Adamantylamine + +> <PURITY> (789) +97 + +$$$$ +668818 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 1 0 0 0 0 0999 V2000 + -3.1000 0.5300 0.0000 N 0 0 0 0 0 0 + -2.2300 1.0300 0.0000 C 0 0 2 0 0 0 + -1.6700 1.3600 0.0000 H 0 0 0 0 0 0 + -2.2400 2.0300 0.0000 C 0 0 0 0 0 0 + -1.3700 2.5200 0.0000 C 0 0 0 0 0 0 + -0.5100 2.0200 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BP_UOM> (790) +°C + +> <BRAND> (790) +ALDRICH + +> <CAS_RN> (790) +23357-46-2 + +> <CAT_NO> (790) +668818 + +> <DENSITY> (790) +1.002 + +> <FP> (790) +233.6 + +> <FP_UOM> (790) +°F + +> <LONGNAME> (790) +(1R)-1,2,3,4-tetrahydro-1-naphthalenamine + +> <MAX_BP> (790) +120 + +> <MDL_NO> (790) +MFCD00671629 + +> <MF> (790) +C10H13N + +> <MIN_BP> (790) +118 + +> <MW> (790) +147.22 + +> <NAME> (790) +(R)-(-)-1,2,3,4-Tetrahydro-1-naphthylamine + +> <PURITY> (790) +97 + +$$$$ +675377 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 2 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + -0.9200 1.8000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 12 1 0 + 10 11 1 0 +M END +> <BRAND> (791) +ALDRICH + +> <CAS_RN> (791) +169105-01-5 + +> <CAT_NO> (791) +675377 + +> <LONGNAME> (791) +(3R)-3-amino-2,3-dihydro-1H-inden-5-ol + +> <MDL_NO> (791) +MFCD04972514 + +> <MF> (791) +C9H11NO + +> <MW> (791) +149.192 + +> <NAME> (791) +(R)-(-)-1-Amino-6-hydroxyindan + +> <PURITY> (791) +97 + +$$$$ +445347 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 2 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BP_UOM> (792) +°C + +> <BRAND> (792) +ALDRICH + +> <CAS_RN> (792) +10277-74-4 + +> <CAT_NO> (792) +445347 + +> <DENSITY> (792) +1.038 + +> <FP> (792) +201.2 + +> <FP_UOM> (792) +°F + +> <LONGNAME> (792) +(1R)-2,3-dihydro-1H-inden-1-amine + +> <MAX_BP> (792) +97 + +> <MDL_NO> (792) +MFCD00216669 + +> <MF> (792) +C9H11N + +> <MIN_BP> (792) +96 + +> <MW> (792) +133.193 + +> <NAME> (792) +(R)-(-)-1-Aminoindane + +> <PURITY> (792) +97 + +$$$$ +32851 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 2 0 0 0 + 1.0800 0.7000 0.0000 H 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 6 5 1 0 + 6 7 1 1 + 6 8 1 0 + 6 10 1 0 + 8 9 1 0 +M END +> <BP_UOM> (793) +°C + +> <BRAND> (793) +ALDRICH + +> <CAS_RN> (793) +2615-25-0 + +> <CAT_NO> (793) +32851 + +> <FP> (793) +159.8 + +> <FP_UOM> (793) +°F + +> <LONGNAME> (793) +1,4-cyclohexanediamine + +> <MDL_NO> (793) +MFCD00075174 + +> <MF> (793) +C6H14N2 + +> <MIN_BP> (793) +197 + +> <MW> (793) +114.191 + +> <NAME> (793) +trans-1,4-Diaminocyclohexane + +> <PURITY> (793) +98 + +$$$$ +404853 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 1 0 0 0 + 1.0800 0.7000 0.0000 H 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 1.9400 1.5500 0.0000 O 0 0 0 0 0 0 + 2.8100 0.0600 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 6 5 1 0 + 6 7 1 6 + 6 8 1 0 + 6 10 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (794) +ALDRICH + +> <CAS_RN> (794) +3685-23-2 + +> <CAT_NO> (794) +404853 + +> <LONGNAME> (794) +4-aminocyclohexanecarboxylic acid + +> <MDL_NO> (794) +MFCD00191730 + +> <MF> (794) +C7H13NO2 + +> <MW> (794) +143.186 + +> <NAME> (794) +cis-4-Aminocyclohexanecarboxylic acid + +> <PURITY> (794) +95 + +$$$$ +359939 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + 0.6000 -6.7700 0.0000 N 0 0 0 0 0 0 + 1.4600 -6.2800 0.0000 C 0 0 2 0 0 0 + 1.6800 -6.1500 0.0000 H 0 0 0 0 0 0 + 1.5700 -5.2800 0.0000 C 0 0 1 0 0 0 + 2.5500 -5.0700 0.0000 C 0 0 0 0 0 0 + 3.0500 -5.9400 0.0000 C 0 0 1 0 0 0 + 3.4500 -6.8600 0.0000 H 0 0 0 0 0 0 + 2.3800 -6.6800 0.0000 C 0 0 0 0 0 0 + 2.4200 -6.1000 0.0000 C 0 0 0 0 0 0 + 1.8800 -5.8600 0.0000 C 0 0 0 0 0 0 + 2.2800 -4.1100 0.0000 C 0 0 0 0 0 0 + 3.4500 -4.6300 0.0000 C 0 0 0 0 0 0 + 1.7800 -4.3000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 4 10 1 0 + 4 13 1 6 + 6 5 1 0 + 5 11 1 0 + 5 12 1 0 + 6 7 1 6 + 6 8 1 0 + 6 9 1 0 + 9 10 1 0 +M END +> <BRAND> (795) +ALDRICH + +> <CAS_RN> (795) +32511-34-5 + +> <CAT_NO> (795) +359939 + +> <LONGNAME> (795) +(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ylamine + +> <MDL_NO> (795) +MFCD00042691 + +> <MF> (795) +C10H19N + +> <MW> (795) +153.268 + +> <NAME> (795) +(R)-(+)-Bornylamine + +> <PURITY> (795) +97 + +$$$$ +07105 + 10061613032D +http://www.chemnavigator.com + 16 16 0 0 1 0 0 0 0 0999 V2000 + 0.2300 -1.0600 0.0000 N 0 0 0 0 0 0 + 1.1000 -0.5600 0.0000 C 0 0 2 0 0 0 + 1.3100 -0.4400 0.0000 H 0 0 0 0 0 0 + 1.2000 0.4300 0.0000 C 0 0 1 0 0 0 + 1.4100 1.4100 0.0000 H 0 0 0 0 0 0 + 2.1800 0.6400 0.0000 C 0 0 0 0 0 0 + 2.6800 -0.2300 0.0000 C 0 0 1 0 0 0 + 3.0800 -1.1500 0.0000 H 0 0 0 0 0 0 + 2.0100 -0.9700 0.0000 C 0 0 1 0 0 0 + 2.6300 -1.1800 0.0000 H 0 0 0 0 0 0 + 2.2100 -1.9500 0.0000 C 0 0 0 0 0 0 + 1.4700 -2.6200 0.0000 O 0 0 0 0 0 0 + 3.1600 -2.2600 0.0000 O 0 0 0 0 0 0 + 2.0500 -0.3900 0.0000 C 0 0 0 0 0 0 + 1.5100 -0.1500 0.0000 C 0 0 0 0 0 0 + 4.3900 -1.9700 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 15 1 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 14 1 0 + 9 10 1 1 + 9 11 1 0 + 11 12 2 0 + 11 13 1 0 + 14 15 1 0 +M END +> <BRAND> (796) +SIAL + +> <CAT_NO> (796) +07105 + +> <LONGNAME> (796) +(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate + +> <MDL_NO> (796) +MFCD00149386 + +> <MF> (796) +C8H13NO2 + +> <MW> (796) +173.212 + +> <NAME> (796) +cis-endo-3-Aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate + +> <PURITY> (796) +97 + +$$$$ +346713 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 2 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (797) +°C + +> <BRAND> (797) +ALDRICH + +> <CAS_RN> (797) +21436-03-3 + +> <CAT_NO> (797) +346713 + +> <FP> (797) +158 + +> <FP_UOM> (797) +°F + +> <LONGNAME> (797) +(1S,2S)-1,2-cyclohexanediamine + +> <MAX_BP> (797) +110 + +> <MDL_NO> (797) +MFCD00062986 + +> <MF> (797) +C6H14N2 + +> <MIN_BP> (797) +104 + +> <MW> (797) +114.191 + +> <NAME> (797) +(1S,2S)-(+)-1,2-Diaminocyclohexane + +> <PURITY> (797) +98 + +$$$$ +742252 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -0.9300 -0.4200 0.0000 N 0 0 0 0 0 0 + -0.0700 0.0800 0.0000 C 0 0 2 0 0 0 + 0.5000 0.4000 0.0000 H 0 0 0 0 0 0 + 0.7600 -0.4900 0.0000 C 0 0 2 0 0 0 + 1.2600 -0.9000 0.0000 H 0 0 0 0 0 0 + 1.7100 -0.2000 0.0000 C 0 0 0 0 0 0 + 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 + 1.5900 1.5900 0.0000 C 0 0 0 0 0 0 + 0.6000 1.7600 0.0000 C 0 0 0 0 0 0 + -0.1300 1.0700 0.0000 C 0 0 0 0 0 0 + 0.6000 -1.4800 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 1 + 4 6 1 0 + 4 11 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (798) +ALDRICH + +> <CAS_RN> (798) +145166-04-7 + +> <CAT_NO> (798) +742252 + +> <LONGNAME> (798) +(1S,2S)-2-aminocycloheptanol + +> <MDL_NO> (798) +MFCD18827885 + +> <MF> (798) +C7H15NO + +> <MW> (798) +129.202 + +> <NAME> (798) +(1S,2S)-trans-2-Aminocycloheptanol + +> <PURITY> (798) +99 + +$$$$ +726338 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 2 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (799) +ALDRICH + +> <CAS_RN> (799) +1241684-26-3 + +> <CAT_NO> (799) +726338 + +> <LONGNAME> (799) +(1S,2S)-4-cyclohexene-1,2-diamine + +> <MDL_NO> (799) +MFCD16876056 + +> <MF> (799) +C6H12N2 + +> <MW> (799) +112.175 + +> <NAME> (799) +(1S,2S)-4-Cyclohexene-1,2-diamine + +> <PURITY> (799) +97 + +$$$$ +663344 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 2 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 2 0 0 0 + 1.4800 -2.2700 0.0000 H 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1.0600 -3.0400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 13 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (800) +ALDRICH + +> <CAS_RN> (800) +163061-74-3 + +> <CAT_NO> (800) +663344 + +> <LONGNAME> (800) +(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-ol + +> <MDL_NO> (800) +MFCD08275383 + +> <MF> (800) +C9H11NO + +> <MW> (800) +149.192 + +> <NAME> (800) +(1S,2S)-(+)-trans-1-Amino-2-indanol + +> <PURITY> (800) +97 + +$$$$ +391662 + 10061613032D +http://www.chemnavigator.com + 15 16 0 0 1 0 0 0 0 0999 V2000 + -0.2200 0.4500 0.0000 N 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 2 0 0 0 + 1.2100 1.2700 0.0000 H 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 2 0 0 0 + -0.7900 1.7700 0.0000 H 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 1 0 0 0 + -1.9500 0.4500 0.0000 H 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 2 0 0 0 + 0.3000 -0.2500 0.0000 H 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -2.0700 0.1200 0.0000 C 0 0 0 0 0 0 + -1.4200 -0.9900 0.0000 C 0 0 0 0 0 0 + -0.2300 2.4500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 12 1 0 + 4 5 1 1 + 4 6 1 0 + 4 15 1 0 + 6 7 1 0 + 6 8 1 6 + 6 11 1 0 + 9 8 1 1 + 8 13 1 0 + 8 14 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 +M END +> <BP_UOM> (801) +°C + +> <BRAND> (801) +ALDRICH + +> <CAS_RN> (801) +13293-47-5 + +> <CAT_NO> (801) +391662 + +> <DENSITY> (801) +0.909 + +> <FP> (801) +161.6 + +> <FP_UOM> (801) +°F + +> <LONGNAME> (801) +(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-3-ylamine + +> <MDL_NO> (801) +MFCD00192239 + +> <MF> (801) +C10H19N + +> <MIN_BP> (801) +90 + +> <MW> (801) +153.268 + +> <NAME> (801) +(1S,2S,3S,5R)-(+)-Isopinocampheylamine + +> <PURITY> (801) +95 + +$$$$ +07617 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 1 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6300 -2.9600 0.0000 O 0 0 0 0 0 0 + 1.1000 -2.9400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (802) +SIAL + +> <CAS_RN> (802) +45743-49-5 + +> <CAT_NO> (802) +07617 + +> <LONGNAME> (802) +(1R,2S)-2-aminocyclohexanecarboxylic acid + +> <MDL_NO> (802) +MFCD00143980 + +> <MF> (802) +C7H13NO2 + +> <MW> (802) +143.186 + +> <NAME> (802) +cis-2-Aminocyclohexanecarboxylic acid + +> <PURITY> (802) +95 + +$$$$ +307467 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 2 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 1 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (803) +°C + +> <BRAND> (803) +ALDRICH + +> <CAS_RN> (803) +1436-59-5 + +> <CAT_NO> (803) +307467 + +> <DENSITY> (803) +0.952 + +> <FP> (803) +158 + +> <FP_UOM> (803) +°F + +> <LONGNAME> (803) +(1R,2S)-1,2-cyclohexanediamine + +> <MAX_BP> (803) +93 + +> <MDL_NO> (803) +MFCD00063746 + +> <MF> (803) +C6H14N2 + +> <MIN_BP> (803) +92 + +> <MW> (803) +114.191 + +> <NAME> (803) +cis-1,2-Diaminocyclohexane + +> <PURITY> (803) +97 + +$$$$ +440833 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 2 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 1 0 0 0 + 1.4800 -2.2700 0.0000 H 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1.0600 -3.0400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 6 + 4 6 1 0 + 4 13 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (804) +ALDRICH + +> <CAS_RN> (804) +126456-43-7 + +> <CAT_NO> (804) +440833 + +> <LONGNAME> (804) +(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol + +> <MDL_NO> (804) +MFCD00216655 + +> <MF> (804) +C9H11NO + +> <MW> (804) +149.192 + +> <NAME> (804) +(1S,2R)-(-)-cis-1-Amino-2-indanol + +> <PURITY> (804) +99 + +$$$$ +668796 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 1 0 0 0 0 0999 V2000 + -3.1000 0.5300 0.0000 N 0 0 0 0 0 0 + -2.2300 1.0300 0.0000 C 0 0 1 0 0 0 + -1.6700 1.3600 0.0000 H 0 0 0 0 0 0 + -2.2400 2.0300 0.0000 C 0 0 0 0 0 0 + -1.3700 2.5200 0.0000 C 0 0 0 0 0 0 + -0.5100 2.0200 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BP_UOM> (805) +°C + +> <BRAND> (805) +ALDRICH + +> <CAS_RN> (805) +23357-52-0 + +> <CAT_NO> (805) +668796 + +> <DENSITY> (805) +1.01 + +> <LONGNAME> (805) +(1S)-1,2,3,4-tetrahydro-1-naphthalenamine + +> <MDL_NO> (805) +MFCD00671630 + +> <MF> (805) +C10H13N + +> <MIN_BP> (805) +250 + +> <MW> (805) +147.22 + +> <NAME> (805) +(S)-(+)-1,2,3,4-Tetrahydro-1-naphthylamine + +> <PURITY> (805) +97 + +$$$$ +734306 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + -1.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 1 0 0 0 + -0.5200 0.2800 0.0000 H 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -0.2100 2.4500 0.0000 C 0 0 0 0 0 0 + 0.6500 2.9500 0.0000 C 0 0 0 0 0 0 + 1.5100 2.4400 0.0000 C 0 0 0 0 0 0 + 1.5100 1.4400 0.0000 C 0 0 0 0 0 0 + 0.6600 3.9500 0.0000 O 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 13 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 7 13 1 0 + 8 9 1 0 + 9 10 2 0 + 9 12 1 0 + 10 11 1 0 +M END +> <BRAND> (806) +ALDRICH + +> <CAS_RN> (806) +85951-60-6 + +> <CAT_NO> (806) +734306 + +> <LONGNAME> (806) +(7S)-7-amino-5,6,7,8-tetrahydro-2-naphthalenol + +> <MDL_NO> (806) +MFCD11506007 + +> <MF> (806) +C10H13NO + +> <MW> (806) +163.219 + +> <NAME> (806) +(S)-7-Amino-5,6,7,8-tetrahydro-2-naphthol + +> <PURITY> (806) +95 + +$$$$ +445355 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 1 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BP_UOM> (807) +°C + +> <BRAND> (807) +ALDRICH + +> <CAS_RN> (807) +61341-86-4 + +> <CAT_NO> (807) +445355 + +> <DENSITY> (807) +1.038 + +> <FP> (807) +201.2 + +> <FP_UOM> (807) +°F + +> <LONGNAME> (807) +(1S)-2,3-dihydro-1H-inden-1-amine + +> <MAX_BP> (807) +97 + +> <MDL_NO> (807) +MFCD00216670 + +> <MF> (807) +C9H11N + +> <MIN_BP> (807) +96 + +> <MW> (807) +133.193 + +> <NAME> (807) +(S)-(+)-1-Aminoindan + +> <PURITY> (807) +97 + +$$$$ +179604 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 1 0 0 0 0 0999 V2000 + 0.6000 -6.7700 0.0000 N 0 0 0 0 0 0 + 1.4600 -6.2800 0.0000 C 0 0 1 0 0 0 + 1.6800 -6.1500 0.0000 H 0 0 0 0 0 0 + 1.5700 -5.2800 0.0000 C 0 0 1 0 0 0 + 1.7800 -4.3000 0.0000 H 0 0 0 0 0 0 + 2.5500 -5.0700 0.0000 C 0 0 0 0 0 0 + 3.0500 -5.9400 0.0000 C 0 0 1 0 0 0 + 3.4500 -6.8600 0.0000 H 0 0 0 0 0 0 + 2.3800 -6.6800 0.0000 C 0 0 0 0 0 0 + 2.4200 -6.1000 0.0000 C 0 0 0 0 0 0 + 1.8800 -5.8600 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 11 1 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (808) +°C + +> <BRAND> (808) +ALDRICH + +> <CAS_RN> (808) +7242-92-4 + +> <CAT_NO> (808) +179604 + +> <DENSITY> (808) +0.938 + +> <FP> (808) +95 + +> <FP_UOM> (808) +°F + +> <LONGNAME> (808) +(1R,2R,4S)-bicyclo[2.2.1]heptan-2-amine + +> <MDL_NO> (808) +MFCD00078132 + +> <MF> (808) +C7H13N + +> <MIN_BP> (808) +49 + +> <MW> (808) +111.187 + +> <NAME> (808) +exo-2-Aminonorbornane + +> <PURITY> (808) +99 + +$$$$ +440841 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 1 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 2 0 0 0 + 1.4800 -2.2700 0.0000 H 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1.0600 -3.0400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 13 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (809) +ALDRICH + +> <CAS_RN> (809) +136030-00-7 + +> <CAT_NO> (809) +440841 + +> <LONGNAME> (809) +(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol + +> <MDL_NO> (809) +MFCD00216656 + +> <MF> (809) +C9H11NO + +> <MW> (809) +149.192 + +> <NAME> (809) +(1R,2S)-(+)-cis-1-Amino-2-indanol + +> <PURITY> (809) +99 + +$$$$ +07618 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 1 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 1 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6300 -2.9600 0.0000 O 0 0 0 0 0 0 + 1.1000 -2.9400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (810) +SIAL + +> <CAS_RN> (810) +5691-19-0 + +> <CAT_NO> (810) +07618 + +> <LONGNAME> (810) +(1R,2R)-2-aminocyclohexanecarboxylic acid + +> <MDL_NO> (810) +MFCD00145418 + +> <MF> (810) +C7H13NO2 + +> <MW> (810) +143.186 + +> <NAME> (810) +trans-2-Aminocyclohexanecarboxylic acid + +> <PURITY> (810) +97 + +$$$$ +270016 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 1 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 1 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (811) +°C + +> <BRAND> (811) +ALDRICH + +> <CAS_RN> (811) +1121-22-8 + +> <CAT_NO> (811) +270016 + +> <DENSITY> (811) +0.951 + +> <FP> (811) +156.2 + +> <FP_UOM> (811) +°F + +> <LONGNAME> (811) +(1S,2S)-1,2-cyclohexanediamine + +> <MAX_BP> (811) +81 + +> <MDL_NO> (811) +MFCD00063747 + +> <MF> (811) +C6H14N2 + +> <MIN_BP> (811) +79 + +> <MW> (811) +114.191 + +> <NAME> (811) +(±)-trans-1,2-Diaminocyclohexane + +> <PURITY> (811) +99 + +$$$$ +742139 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -0.9300 -0.4200 0.0000 N 0 0 0 0 0 0 + -0.0700 0.0800 0.0000 C 0 0 1 0 0 0 + 0.5000 0.4000 0.0000 H 0 0 0 0 0 0 + 0.7600 -0.4900 0.0000 C 0 0 1 0 0 0 + 1.2600 -0.9000 0.0000 H 0 0 0 0 0 0 + 1.7100 -0.2000 0.0000 C 0 0 0 0 0 0 + 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 + 1.5900 1.5900 0.0000 C 0 0 0 0 0 0 + 0.6000 1.7600 0.0000 C 0 0 0 0 0 0 + -0.1300 1.0700 0.0000 C 0 0 0 0 0 0 + 0.6000 -1.4800 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 6 + 4 6 1 0 + 4 11 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (812) +ALDRICH + +> <CAS_RN> (812) +260065-70-1 + +> <CAT_NO> (812) +742139 + +> <LONGNAME> (812) +(1R,2R)-2-aminocycloheptanol + +> <MDL_NO> (812) +MFCD18374501 + +> <MF> (812) +C7H15NO + +> <MW> (812) +129.202 + +> <NAME> (812) +(1R,2R)-trans-2-Aminocycloheptanol + +> <PURITY> (812) +99 + +$$$$ +726311 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 1 0 0 0 + -0.0900 -0.6300 0.0000 H 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 1 0 0 0 + 0.7900 -1.7700 0.0000 H 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (813) +ALDRICH + +> <CAS_RN> (813) +208533-40-8 + +> <CAT_NO> (813) +726311 + +> <LONGNAME> (813) +(1R,2R)-4-cyclohexene-1,2-diamine + +> <MDL_NO> (813) +MFCD16618373 + +> <MF> (813) +C6H12N2 + +> <MW> (813) +112.175 + +> <NAME> (813) +(1R,2R)-4-Cyclohexene-1,2-diamine + +> <PURITY> (813) +97 + +$$$$ +663336 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 1 0 0 0 + 0.5200 -1.3300 0.0000 H 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 1 0 0 0 + 1.4800 -2.2700 0.0000 H 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1.0600 -3.0400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 6 + 4 6 1 0 + 4 13 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (814) +ALDRICH + +> <CAS_RN> (814) +163061-73-2 + +> <CAT_NO> (814) +663336 + +> <LONGNAME> (814) +(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol + +> <MDL_NO> (814) +MFCD08275447 + +> <MF> (814) +C9H11NO + +> <MW> (814) +149.192 + +> <NAME> (814) +(1R,2R)-(-)-trans-1-Amino-2-indanol + +> <PURITY> (814) +97 + +$$$$ +391654 + 10061613032D +http://www.chemnavigator.com + 15 16 0 0 1 0 0 0 0 0999 V2000 + -0.2200 0.4500 0.0000 N 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 1 0 0 0 + 1.2100 1.2700 0.0000 H 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 1 0 0 0 + -0.7900 1.7700 0.0000 H 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 2 0 0 0 + -1.9500 0.4500 0.0000 H 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 1 0 0 0 + 0.3000 -0.2500 0.0000 H 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -2.0700 0.1200 0.0000 C 0 0 0 0 0 0 + -1.4200 -0.9900 0.0000 C 0 0 0 0 0 0 + -0.2300 2.4500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 12 1 0 + 4 5 1 6 + 4 6 1 0 + 4 15 1 0 + 6 7 1 0 + 6 8 1 1 + 6 11 1 0 + 9 8 1 6 + 8 13 1 0 + 8 14 1 0 + 9 10 1 0 + 9 11 1 0 + 9 12 1 0 +M END +> <BP_UOM> (815) +°C + +> <BRAND> (815) +ALDRICH + +> <CAS_RN> (815) +69460-11-3 + +> <CAT_NO> (815) +391654 + +> <DENSITY> (815) +0.909 + +> <FP> (815) +161.6 + +> <FP_UOM> (815) +°F + +> <LONGNAME> (815) +(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine + +> <MDL_NO> (815) +MFCD00192238 + +> <MF> (815) +C10H19N + +> <MIN_BP> (815) +90 + +> <MW> (815) +153.268 + +> <NAME> (815) +(1R,2R,3R,5S)-(-)-Isopinocampheylamine + +> <PURITY> (815) +95 + +$$$$ +A3903 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.6400 0.7700 0.0000 C 0 0 0 0 0 0 + 0.9900 0.1700 0.0000 C 0 0 0 0 0 0 + 0.3300 -0.9400 0.0000 C 0 0 0 0 0 0 + -0.3200 -1.7000 0.0000 O 0 0 0 0 0 0 + 1.3100 -1.1300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (816) +SIGMA + +> <CAS_RN> (816) +22059-21-8 + +> <CAT_NO> (816) +A3903 + +> <LONGNAME> (816) +1-aminocyclopropanecarboxylic acid + +> <MDL_NO> (816) +MFCD00009944 + +> <MF> (816) +C4H7NO2 + +> <MW> (816) +101.105 + +> <NAME> (816) +1-Aminocyclopropanecarboxylic acid + +> <PURITY> (816) +98 + +$$$$ +D19605 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.9800 -0.8100 0.0000 N 0 0 0 0 0 0 + -1.1100 -0.3200 0.0000 C 0 0 0 0 0 0 + -0.7600 -1.2600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4200 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.6500 0.0000 C 0 0 0 0 0 0 + 0.5200 0.2800 0.0000 C 0 0 0 0 0 0 + -0.4700 0.4500 0.0000 C 0 0 0 0 0 0 + 1.8500 -0.8200 0.0000 C 0 0 0 0 0 0 + 2.0100 0.1700 0.0000 N 0 0 0 0 0 0 + 1.6800 -1.8000 0.0000 C 0 0 0 0 0 0 + 2.8300 -0.9800 0.0000 C 0 0 0 0 0 0 + -1.7600 0.4500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 2 12 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 8 10 1 0 + 8 11 1 0 +M END +> <BP_UOM> (817) +°C + +> <BRAND> (817) +ALDRICH + +> <CAS_RN> (817) +80-52-4 + +> <CAT_NO> (817) +D19605 + +> <DENSITY> (817) +0.914 + +> <FP> (817) +199.4 + +> <FP_UOM> (817) +°F + +> <LONGNAME> (817) +1-(4-amino-4-methylcyclohexyl)-1-methylethylamine + +> <MAX_BP> (817) +126 + +> <MDL_NO> (817) +MFCD00001488 + +> <MF> (817) +C10H22N2 + +> <MIN_BP> (817) +107 + +> <MW> (817) +170.298 + +> <NAME> (817) +1,8-Diamino-p-menthane, mixture of cis and trans isomers + +> <PURITY> (817) +85 + +$$$$ +652369 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -3.0100 -1.4400 0.0000 N 0 0 0 0 0 0 + -2.1400 -0.9400 0.0000 C 0 0 0 0 0 0 + -1.5600 -1.7600 0.0000 C 0 0 0 0 0 0 + -0.7400 -1.1800 0.0000 C 0 0 0 0 0 0 + -1.3200 -0.3700 0.0000 C 0 0 0 0 0 0 + -2.7900 -0.1800 0.0000 C 0 0 0 0 0 0 + -3.7700 -0.3600 0.0000 O 0 0 0 0 0 0 + -2.4500 0.7600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (818) +ALDRICH + +> <CAS_RN> (818) +22264-50-2 + +> <CAT_NO> (818) +652369 + +> <LONGNAME> (818) +1-aminocyclobutanecarboxylic acid + +> <MDL_NO> (818) +MFCD00661068 + +> <MF> (818) +C5H9NO2 + +> <MW> (818) +115.132 + +> <NAME> (818) +1-Amino-1-cyclobutanecarboxylic acid + +> <PURITY> (818) +97 + +$$$$ +737305 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.0400 1.4600 0.0000 N 0 0 0 0 0 0 + -0.1700 1.9600 0.0000 C 0 0 0 0 0 0 + 0.2800 1.0600 0.0000 C 0 0 0 0 0 0 + 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 + 1.4400 2.1900 0.0000 C 0 0 0 0 0 0 + 0.5400 2.6600 0.0000 C 0 0 0 0 0 0 + -0.8200 2.7200 0.0000 C 0 0 0 0 0 0 + -0.4900 3.6600 0.0000 O 0 0 0 0 0 0 + -1.8000 2.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (819) +ALDRICH + +> <CAS_RN> (819) +17193-28-1 + +> <CAT_NO> (819) +737305 + +> <LONGNAME> (819) +1-aminocyclopentanecarboxamide + +> <MDL_NO> (819) +MFCD01735313 + +> <MF> (819) +C6H12N2O + +> <MW> (819) +128.174 + +> <NAME> (819) +1-Aminocyclopentane-1-carboxamide + +> <PURITY> (819) +95 + +$$$$ +A48105 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.0400 1.4600 0.0000 N 0 0 0 0 0 0 + -0.1700 1.9600 0.0000 C 0 0 0 0 0 0 + 0.2800 1.0600 0.0000 C 0 0 0 0 0 0 + 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 + 1.4400 2.1900 0.0000 C 0 0 0 0 0 0 + 0.5400 2.6600 0.0000 C 0 0 0 0 0 0 + -0.8200 2.7200 0.0000 C 0 0 0 0 0 0 + -0.4900 3.6600 0.0000 O 0 0 0 0 0 0 + -1.8000 2.5400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (820) +ALDRICH + +> <CAS_RN> (820) +52-52-8 + +> <CAT_NO> (820) +A48105 + +> <LONGNAME> (820) +1-aminocyclopentanecarboxylic acid + +> <MDL_NO> (820) +MFCD00001381 + +> <MF> (820) +C6H11NO2 + +> <MW> (820) +129.159 + +> <NAME> (820) +Cycloleucine + +> <PURITY> (820) +97 + +$$$$ +192279 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.0400 1.4600 0.0000 N 0 0 0 0 0 0 + -0.1700 1.9600 0.0000 C 0 0 0 0 0 0 + 0.2800 1.0600 0.0000 C 0 0 0 0 0 0 + 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 + 1.4400 2.1900 0.0000 C 0 0 0 0 0 0 + 0.5400 2.6600 0.0000 C 0 0 0 0 0 0 + -0.8200 2.7200 0.0000 C 0 0 0 0 0 0 + -1.8000 2.5400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (821) +°C + +> <BRAND> (821) +ALDRICH + +> <CAS_RN> (821) +10316-79-7 + +> <CAT_NO> (821) +192279 + +> <FP> (821) +204.8 + +> <FP_UOM> (821) +°F + +> <LONGNAME> (821) +(1-aminocyclopentyl)methanol + +> <MAX_BP> (821) +90 + +> <MDL_NO> (821) +MFCD00010491 + +> <MF> (821) +C6H13NO + +> <MIN_BP> (821) +85 + +> <MW> (821) +115.175 + +> <NAME> (821) +1-Amino-1-cyclopentanemethanol + +> <PURITY> (821) +97 + +$$$$ +177024 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.9800 -0.8100 0.0000 N 0 0 0 0 0 0 + -1.1100 -0.3200 0.0000 C 0 0 0 0 0 0 + -0.7600 -1.2600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4200 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.6500 0.0000 C 0 0 0 0 0 0 + 0.5200 0.2800 0.0000 C 0 0 0 0 0 0 + -0.4700 0.4500 0.0000 C 0 0 0 0 0 0 + -1.7600 0.4500 0.0000 C 0 0 0 0 0 0 + -2.4000 1.2100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 3 0 +M END +> <BP_UOM> (822) +°C + +> <BRAND> (822) +ALDRICH + +> <CAS_RN> (822) +30389-18-5 + +> <CAT_NO> (822) +177024 + +> <DENSITY> (822) +0.913 + +> <FP> (822) +107.6 + +> <FP_UOM> (822) +°F + +> <LONGNAME> (822) +1-ethynylcyclohexanamine + +> <MAX_BP> (822) +66 + +> <MDL_NO> (822) +MFCD00001489 + +> <MF> (822) +C8H13N + +> <MIN_BP> (822) +65 + +> <MW> (822) +123.198 + +> <NAME> (822) +1-Ethynylcyclohexylamine + +> <PURITY> (822) +98 + +$$$$ +218693 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.9800 -0.8100 0.0000 N 0 0 0 0 0 0 + -1.1100 -0.3200 0.0000 C 0 0 0 0 0 0 + -0.7600 -1.2600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4200 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.6500 0.0000 C 0 0 0 0 0 0 + 0.5200 0.2800 0.0000 C 0 0 0 0 0 0 + -0.4700 0.4500 0.0000 C 0 0 0 0 0 0 + -1.7600 0.4500 0.0000 C 0 0 0 0 0 0 + -2.7400 0.2700 0.0000 O 0 0 0 0 0 0 + -1.4200 1.3900 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (823) +ALDRICH + +> <CAS_RN> (823) +2756-85-6 + +> <CAT_NO> (823) +218693 + +> <LONGNAME> (823) +1-aminocyclohexanecarboxylic acid + +> <MDL_NO> (823) +MFCD00001487 + +> <MF> (823) +C7H13NO2 + +> <MW> (823) +143.186 + +> <NAME> (823) +1-Aminocyclohexanecarboxylic acid + +> <PURITY> (823) +98 + +$$$$ +736988 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.9800 -0.8100 0.0000 N 0 0 0 0 0 0 + -1.1100 -0.3200 0.0000 C 0 0 0 0 0 0 + -0.7600 -1.2600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4200 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.6500 0.0000 C 0 0 0 0 0 0 + 0.5200 0.2800 0.0000 C 0 0 0 0 0 0 + -0.4700 0.4500 0.0000 C 0 0 0 0 0 0 + -1.7600 0.4500 0.0000 C 0 0 0 0 0 0 + -2.7400 0.2700 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (824) +ALDRICH + +> <CAS_RN> (824) +4313-56-8 + +> <CAT_NO> (824) +736988 + +> <LONGNAME> (824) +(1-aminocyclohexyl)methanol + +> <MDL_NO> (824) +MFCD12198034 + +> <MF> (824) +C7H15NO + +> <MW> (824) +129.202 + +> <NAME> (824) +1-Amino-1-(hydroxyethyl)cyclohexane + +> <PURITY> (824) +97 + +$$$$ +733091 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -3.0100 -1.4400 0.0000 N 0 0 0 0 0 0 + -2.1400 -0.9400 0.0000 C 0 0 0 0 0 0 + -1.5600 -1.7600 0.0000 C 0 0 0 0 0 0 + -0.7400 -1.1800 0.0000 O 0 0 0 0 0 0 + -1.3200 -0.3700 0.0000 C 0 0 0 0 0 0 + -2.7900 -0.1800 0.0000 C 0 0 0 0 0 0 + -3.7700 -0.3600 0.0000 O 0 0 0 0 0 0 + -2.4500 0.7600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (825) +ALDRICH + +> <CAS_RN> (825) +138650-24-5 + +> <CAT_NO> (825) +733091 + +> <LONGNAME> (825) +3-amino-3-oxetanecarboxylic acid + +> <MDL_NO> (825) +MFCD12547198 + +> <MF> (825) +C4H7NO3 + +> <MW> (825) +117.104 + +> <NAME> (825) +3-Aminooxetane-3-carboxylic acid + +> <PURITY> (825) +95 + +$$$$ +759635 + 10061613032D +http://www.chemnavigator.com + 6 6 0 0 0 0 0 0 0 0999 V2000 + -3.0100 -1.4400 0.0000 N 0 0 0 0 0 0 + -2.1400 -0.9400 0.0000 C 0 0 0 0 0 0 + -1.5600 -1.7600 0.0000 C 0 0 0 0 0 0 + -0.7400 -1.1800 0.0000 O 0 0 0 0 0 0 + -1.3200 -0.3700 0.0000 C 0 0 0 0 0 0 + -2.7900 -0.1800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (826) +ALDRICH + +> <CAS_RN> (826) +874473-14-0 + +> <CAT_NO> (826) +759635 + +> <FP> (826) +204.8 + +> <FP_UOM> (826) +°F + +> <LONGNAME> (826) +3-methyloxetan-3-amine + +> <MDL_NO> (826) +MFCD11111713 + +> <MF> (826) +C4H9NO + +> <MW> (826) +87.1216 + +> <NAME> (826) +3-Amino-3-methyloxetane + +> <PURITY> (826) +97 + +$$$$ +A7902 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 1 0 0 0 0 0999 V2000 + 4.2700 -4.3900 0.0000 N 0 0 0 0 0 0 + 5.1400 -3.8900 0.0000 C 0 0 0 0 0 0 + 4.5800 -3.0600 0.0000 C 0 0 2 0 0 0 + 4.1200 -2.1800 0.0000 H 0 0 0 0 0 0 + 5.2000 -2.2700 0.0000 C 0 0 0 0 0 0 + 6.1400 -2.6200 0.0000 C 0 0 2 0 0 0 + 7.0400 -3.0700 0.0000 H 0 0 0 0 0 0 + 6.1000 -3.6200 0.0000 C 0 0 0 0 0 0 + 5.7600 -3.1500 0.0000 C 0 0 0 0 0 0 + 5.1900 -3.3100 0.0000 C 0 0 0 0 0 0 + 5.4700 -4.8400 0.0000 C 0 0 0 0 0 0 + 4.8200 -5.5900 0.0000 O 0 0 0 0 0 0 + 6.4500 -5.0200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 2 8 1 0 + 2 11 1 0 + 3 4 1 1 + 3 5 1 0 + 3 10 1 0 + 6 5 1 0 + 6 7 1 1 + 6 8 1 0 + 6 9 1 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (827) +SIGMA + +> <CAS_RN> (827) +20448-79-7 + +> <CAT_NO> (827) +A7902 + +> <LONGNAME> (827) +(1S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid + +> <MDL_NO> (827) +MFCD00167580 + +> <MF> (827) +C8H13NO2 + +> <MW> (827) +155.197 + +> <NAME> (827) +2-Amino-2-norbornanecarboxylic acid + +$$$$ +A89804 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4700 2.0400 0.0000 N 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4400 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2200 1.0500 0.0000 C 0 0 0 0 0 0 + -2.2200 2.0500 0.0000 O 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (828) +ALDRICH + +> <CAS_RN> (828) +88-68-6 + +> <CAT_NO> (828) +A89804 + +> <FP> (828) +388.4 + +> <FP_UOM> (828) +°F + +> <LONGNAME> (828) +2-aminobenzamide + +> <MDL_NO> (828) +MFCD00007981 + +> <MF> (828) +C7H8N2O + +> <MW> (828) +136.153 + +> <NAME> (828) +Anthranilamide + +> <PURITY> (828) +98 + +$$$$ +253014 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 N 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 O 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (829) +SIGMA + +> <CAS_RN> (829) +3544-24-9 + +> <CAT_NO> (829) +253014 + +> <LONGNAME> (829) +3-aminobenzamide + +> <MDL_NO> (829) +MFCD00007989 + +> <MF> (829) +C7H8N2O + +> <MW> (829) +136.153 + +> <NAME> (829) +3-Aminobenzamide + +> <PURITY> (829) +97 + +$$$$ +284572 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 N 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (830) +ALDRICH + +> <CAS_RN> (830) +2835-68-9 + +> <CAT_NO> (830) +284572 + +> <LONGNAME> (830) +4-aminobenzamide + +> <MDL_NO> (830) +MFCD00007999 + +> <MF> (830) +C7H8N2O + +> <MW> (830) +136.153 + +> <NAME> (830) +4-Aminobenzamide + +> <PURITY> (830) +98 + +$$$$ +A68203 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 N 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 N 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (831) +ALDRICH + +> <CAS_RN> (831) +329-89-5 + +> <CAT_NO> (831) +A68203 + +> <LONGNAME> (831) +6-aminonicotinamide + +> <MDL_NO> (831) +MFCD00006327 + +> <MF> (831) +C6H7N3O + +> <MW> (831) +137.141 + +> <NAME> (831) +6-Aminonicotinamide + +> <PURITY> (831) +99 + +$$$$ +684090 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 2.0100 -0.6000 0.0000 N 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 N 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.2800 -1.5900 0.0000 C 0 0 0 0 0 0 + 1.1400 -2.0900 0.0000 O 0 0 0 0 0 0 + -0.5900 -2.0900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (832) +ALDRICH + +> <CAS_RN> (832) +13438-65-8 + +> <CAT_NO> (832) +684090 + +> <LONGNAME> (832) +2-aminonicotinamide + +> <MDL_NO> (832) +MFCD00128873 + +> <MF> (832) +C6H7N3O + +> <MW> (832) +137.141 + +> <NAME> (832) +2-Aminopyridine-3-carboxamide + +> <PURITY> (832) +97 + +$$$$ +239372 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 O 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 8 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (833) +ALDRICH + +> <CAS_RN> (833) +5220-49-5 + +> <CAT_NO> (833) +239372 + +> <LONGNAME> (833) +3-amino-2-cyclohexen-1-one + +> <MDL_NO> (833) +MFCD00013783 + +> <MF> (833) +C6H9NO + +> <MW> (833) +111.144 + +> <NAME> (833) +3-Amino-2-cyclohexen-1-one + +> <PURITY> (833) +99 + +$$$$ +411183 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -1.4500 -0.5900 0.0000 N 0 0 0 0 0 0 + -0.5900 -0.0900 0.0000 C 0 0 0 0 0 0 + 0.2900 -0.5900 0.0000 C 0 0 0 0 0 0 + 1.1500 -0.0800 0.0000 C 0 0 0 0 0 0 + 1.1400 0.9200 0.0000 C 0 0 0 0 0 0 + 2.0000 1.4300 0.0000 C 0 0 0 0 0 0 + 2.8700 0.9400 0.0000 C 0 0 0 0 0 0 + 2.8700 -0.0500 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.5600 0.0000 C 0 0 0 0 0 0 + 0.2700 1.4100 0.0000 O 0 0 0 0 0 0 + -0.5900 0.9100 0.0000 C 0 0 0 0 0 0 + -1.4600 1.4000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 11 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 + 11 12 2 0 +M END +> <BRAND> (834) +ALDRICH + +> <CAS_RN> (834) +1635-31-0 + +> <CAT_NO> (834) +411183 + +> <LONGNAME> (834) +3-amino-2H-chromen-2-one + +> <MDL_NO> (834) +MFCD00016965 + +> <MF> (834) +C9H7NO2 + +> <MW> (834) +161.16 + +> <NAME> (834) +3-Aminocoumarin + +> <PURITY> (834) +97 + +$$$$ +A3899 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -2.2500 0.9000 0.0000 N 0 0 0 0 0 0 + -1.3900 1.4000 0.0000 C 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 N 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 O 0 0 0 0 0 0 + 0.1200 3.5100 0.0000 C 0 0 0 0 0 0 + -0.4600 4.3300 0.0000 C 0 0 0 0 0 0 + -0.0400 5.2400 0.0000 C 0 0 0 0 0 0 + 0.9500 5.3300 0.0000 C 0 0 0 0 0 0 + 1.5300 4.5200 0.0000 C 0 0 0 0 0 0 + 1.1100 3.6100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (835) +SIGMA + +> <CAS_RN> (835) +2207-50-3 + +> <CAT_NO> (835) +A3899 + +> <LONGNAME> (835) +5-phenyl-4,5-dihydro-1,3-oxazol-2-amine + +> <MDL_NO> (835) +MFCD00214070 + +> <MF> (835) +C9H10N2O + +> <MW> (835) +162.191 + +> <NAME> (835) +Aminorex + +$$$$ +193437 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (836) +°C + +> <BRAND> (836) +ALDRICH + +> <CAS_RN> (836) +7003-32-9 + +> <CAT_NO> (836) +193437 + +> <DENSITY> (836) +0.856 + +> <FP> (836) +102.2 + +> <FP_UOM> (836) +°F + +> <LONGNAME> (836) +2-methylcyclohexanamine + +> <MAX_BP> (836) +150 + +> <MDL_NO> (836) +MFCD00001492 + +> <MF> (836) +C7H15N + +> <MIN_BP> (836) +149 + +> <MW> (836) +113.203 + +> <NAME> (836) +2-Methylcyclohexylamine, mixture of cis and trans + +> <PURITY> (836) +98 + +$$$$ +132551 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (837) +°C + +> <BRAND> (837) +ALDRICH + +> <CAS_RN> (837) +694-83-7 + +> <CAT_NO> (837) +132551 + +> <DENSITY> (837) +0.931 + +> <FP> (837) +158 + +> <FP_UOM> (837) +°F + +> <LONGNAME> (837) +1,2-cyclohexanediamine + +> <MAX_BP> (837) +93 + +> <MDL_NO> (837) +MFCD00001491 + +> <MF> (837) +C6H14N2 + +> <MIN_BP> (837) +92 + +> <MW> (837) +114.191 + +> <NAME> (837) +1,2-Diaminocyclohexane, mixture of cis and trans + +> <PURITY> (837) +99 + +$$$$ +118184 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.8700 1.3100 0.0000 C 0 0 0 0 0 0 + -0.4100 1.3300 0.0000 C 0 0 0 0 0 0 + 1.4200 -1.8900 0.0000 C 0 0 0 0 0 0 + 2.4000 -2.0600 0.0000 N 0 0 0 0 0 0 + 2.0700 -0.7800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 4 10 1 0 + 4 12 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 + 10 11 1 0 +M END +> <BP_UOM> (838) +°C + +> <BRAND> (838) +ALDRICH + +> <CAS_RN> (838) +2855-13-2 + +> <CAT_NO> (838) +118184 + +> <DENSITY> (838) +0.922 + +> <FP> (838) +230 + +> <FP_UOM> (838) +°F + +> <LONGNAME> (838) +3-(aminomethyl)-3,5,5-trimethylcyclohexanamine + +> <MDL_NO> (838) +MFCD00019397 + +> <MF> (838) +C10H22N2 + +> <MIN_BP> (838) +247 + +> <MW> (838) +170.298 + +> <NAME> (838) +5-Amino-1,3,3-trimethylcyclohexanemethylamine, mixture of cis and trans + +> <PURITY> (838) +99 + +$$$$ +125504 + 10061613032D +http://www.chemnavigator.com + 4 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 3 4 1 0 +M END +> <BP_UOM> (839) +°C + +> <BRAND> (839) +ALDRICH + +> <CAS_RN> (839) +765-30-0 + +> <CAT_NO> (839) +125504 + +> <DENSITY> (839) +0.824 + +> <FP> (839) +33.8 + +> <FP_UOM> (839) +°F + +> <LONGNAME> (839) +cyclopropylamine + +> <MAX_BP> (839) +50 + +> <MDL_NO> (839) +MFCD00001301 + +> <MF> (839) +C3H7N + +> <MIN_BP> (839) +49 + +> <MW> (839) +57.0953 + +> <NAME> (839) +Cyclopropylamine + +> <PURITY> (839) +98 + +$$$$ +177466 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 1 0 +M END +> <BP_UOM> (840) +°C + +> <BRAND> (840) +ALDRICH + +> <CAS_RN> (840) +6321-23-9 + +> <CAT_NO> (840) +177466 + +> <DENSITY> (840) +0.855 + +> <FP> (840) +80.6 + +> <FP_UOM> (840) +°F + +> <LONGNAME> (840) +4-methylcyclohexylamine + +> <MAX_BP> (840) +154 + +> <MDL_NO> (840) +MFCD00001495 + +> <MF> (840) +C7H15N + +> <MIN_BP> (840) +151 + +> <MW> (840) +113.203 + +> <NAME> (840) +4-Methylcyclohexylamine, mixture of cis and trans + +> <PURITY> (840) +97 + +$$$$ +225185 + 10061613032D +http://www.chemnavigator.com + 5 5 0 0 0 0 0 0 0 0999 V2000 + -1.9100 -2.5900 0.0000 N 0 0 0 0 0 0 + -1.0400 -2.0900 0.0000 C 0 0 0 0 0 0 + -0.0800 -2.3500 0.0000 C 0 0 0 0 0 0 + 0.1800 -1.3900 0.0000 C 0 0 0 0 0 0 + -0.7800 -1.1300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (841) +°C + +> <BRAND> (841) +ALDRICH + +> <CAS_RN> (841) +2516-34-9 + +> <CAT_NO> (841) +225185 + +> <DENSITY> (841) +0.833 + +> <FP> (841) +24.8 + +> <FP_UOM> (841) +°F + +> <LONGNAME> (841) +cyclobutanamine + +> <MDL_NO> (841) +MFCD00001328 + +> <MF> (841) +C4H9N + +> <MIN_BP> (841) +81.5 + +> <MW> (841) +71.1222 + +> <NAME> (841) +Cyclobutylamine + +> <PURITY> (841) +98 + +$$$$ +C115002 + 10061613032D +http://www.chemnavigator.com + 6 6 0 0 0 0 0 0 0 0999 V2000 + -2.2500 0.9000 0.0000 N 0 0 0 0 0 0 + -1.3900 1.4000 0.0000 C 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (842) +°C + +> <BRAND> (842) +ALDRICH + +> <CAS_RN> (842) +1003-03-8 + +> <CAT_NO> (842) +C115002 + +> <DENSITY> (842) +0.863 + +> <FP> (842) +55.4 + +> <FP_UOM> (842) +°F + +> <LONGNAME> (842) +cyclopentanamine + +> <MAX_BP> (842) +108 + +> <MDL_NO> (842) +MFCD00001380 + +> <MF> (842) +C5H11N + +> <MIN_BP> (842) +106 + +> <MW> (842) +85.149 + +> <NAME> (842) +Cyclopentylamine + +> <PURITY> (842) +99 + +$$$$ +240648 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (843) +°C + +> <BRAND> (843) +ALDRICH + +> <CAS_RN> (843) +108-91-8 + +> <CAT_NO> (843) +240648 + +> <DENSITY> (843) +0.867 + +> <FP> (843) +80.6 + +> <FP_UOM> (843) +°F + +> <LONGNAME> (843) +cyclohexanamine + +> <MDL_NO> (843) +MFCD00001486 + +> <MF> (843) +C6H13N + +> <MIN_BP> (843) +134 + +> <MW> (843) +99.1759 + +> <NAME> (843) +Cyclohexylamine + +> <PURITY> (843) +99.9 + +$$$$ +C99604 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.9300 -0.4200 0.0000 N 0 0 0 0 0 0 + -0.0700 0.0800 0.0000 C 0 0 0 0 0 0 + 0.7600 -0.4900 0.0000 C 0 0 0 0 0 0 + 1.7100 -0.2000 0.0000 C 0 0 0 0 0 0 + 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 + 1.5900 1.5900 0.0000 C 0 0 0 0 0 0 + 0.6000 1.7600 0.0000 C 0 0 0 0 0 0 + -0.1300 1.0700 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (844) +°C + +> <BRAND> (844) +ALDRICH + +> <CAS_RN> (844) +5452-35-7 + +> <CAT_NO> (844) +C99604 + +> <DENSITY> (844) +0.889 + +> <FP> (844) +116.6 + +> <FP_UOM> (844) +°F + +> <LONGNAME> (844) +cycloheptanamine + +> <MDL_NO> (844) +MFCD00004153 + +> <MF> (844) +C7H15N + +> <MIN_BP> (844) +54 + +> <MW> (844) +113.203 + +> <NAME> (844) +Cycloheptylamine + +> <PURITY> (844) +99 + +$$$$ +C110604 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.3000 -1.0600 0.0000 N 0 0 0 0 0 0 + -0.4300 -0.5600 0.0000 C 0 0 0 0 0 0 + 0.3700 -1.1700 0.0000 C 0 0 0 0 0 0 + 1.3600 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.9600 -0.2400 0.0000 C 0 0 0 0 0 0 + 1.8300 0.7500 0.0000 C 0 0 0 0 0 0 + 1.0400 1.3600 0.0000 C 0 0 0 0 0 0 + 0.0500 1.2300 0.0000 C 0 0 0 0 0 0 + -0.5600 0.4300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 9 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (845) +°C + +> <BRAND> (845) +ALDRICH + +> <CAS_RN> (845) +5452-37-9 + +> <CAT_NO> (845) +C110604 + +> <DENSITY> (845) +0.928 + +> <FP> (845) +145.4 + +> <FP_UOM> (845) +°F + +> <LONGNAME> (845) +cyclooctanamine + +> <MDL_NO> (845) +MFCD00001748 + +> <MF> (845) +C8H17N + +> <MIN_BP> (845) +190 + +> <MW> (845) +127.23 + +> <NAME> (845) +Cyclooctylamine + +> <PURITY> (845) +97 + +$$$$ +247820 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + -3.1000 0.5300 0.0000 N 0 0 0 0 0 0 + -2.2300 1.0300 0.0000 C 0 0 0 0 0 0 + -2.2400 2.0300 0.0000 C 0 0 0 0 0 0 + -1.3700 2.5200 0.0000 C 0 0 0 0 0 0 + -0.5100 2.0200 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BP_UOM> (846) +°C + +> <BRAND> (846) +ALDRICH + +> <CAS_RN> (846) +2217-40-5 + +> <CAT_NO> (846) +247820 + +> <DENSITY> (846) +1.026 + +> <FP> (846) +235.4 + +> <FP_UOM> (846) +°F + +> <LONGNAME> (846) +1,2,3,4-tetrahydro-1-naphthalenamine + +> <MAX_BP> (846) +247 + +> <MDL_NO> (846) +MFCD00001740 + +> <MF> (846) +C10H13N + +> <MIN_BP> (846) +246 + +> <MW> (846) +147.22 + +> <NAME> (846) +1,2,3,4-Tetrahydro-1-naphthylamine + +> <PURITY> (846) +97 + +$$$$ +PH016261 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1.0500 2.1900 0.0000 O 0 0 0 0 0 0 + 0.4000 2.9400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 1 0 +M END +> <BP_PRESSURE> (847) +0 + +> <BRAND> (847) +ALDRICH + +> <CAT_NO> (847) +PH016261 + +> <DENSITY> (847) +0 + +> <FP> (847) +0 + +> <LONGNAME> (847) +5-methoxy-2,3-dihydro-1H-inden-1-amine + +> <MAX_BP> (847) +0 + +> <MDL_NO> (847) +MFCD07778333 + +> <MF> (847) +C10H13NO + +> <MIN_BP> (847) +0 + +> <MW> (847) +163.219 + +> <NAME> (847) +5-Methoxy-1-indanamine + +$$$$ +A59506 + 10061613032D +http://www.chemnavigator.com + 10 11 0 0 0 0 0 0 0 0999 V2000 + -0.9100 -2.1500 0.0000 N 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + 1.5500 -1.3400 0.0000 C 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (848) +°C + +> <BRAND> (848) +ALDRICH + +> <CAS_RN> (848) +34698-41-4 + +> <CAT_NO> (848) +A59506 + +> <DENSITY> (848) +1.038 + +> <FP> (848) +201.2 + +> <FP_UOM> (848) +°F + +> <LONGNAME> (848) +1-indanamine + +> <MAX_BP> (848) +97 + +> <MDL_NO> (848) +MFCD00003799 + +> <MF> (848) +C9H11N + +> <MIN_BP> (848) +96 + +> <MW> (848) +133.193 + +> <NAME> (848) +1-Aminoindan + +> <PURITY> (848) +98 + +$$$$ +711357 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 O 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (849) +ALDRICH + +> <CAS_RN> (849) +38041-19-9 + +> <CAT_NO> (849) +711357 + +> <DENSITY> (849) +0.977 + +> <FP> (849) +129.2 + +> <FP_UOM> (849) +°F + +> <LONGNAME> (849) +tetrahydro-2H-pyran-4-amine + +> <MDL_NO> (849) +MFCD02179436 + +> <MF> (849) +C5H11NO + +> <MW> (849) +101.148 + +> <NAME> (849) +4-Aminotetrahydropyran + +> <PURITY> (849) +97 + +$$$$ +479128 + 10061613032D +http://www.chemnavigator.com + 10 11 0 0 0 0 0 0 0 0999 V2000 + -2.5400 -1.9800 0.0000 N 0 0 0 0 0 0 + -1.6700 -1.4800 0.0000 C 0 0 0 0 0 0 + -0.7700 -1.8900 0.0000 C 0 0 0 0 0 0 + -0.0900 -1.1500 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.2800 0.0000 C 0 0 0 0 0 0 + -0.0800 0.5900 0.0000 C 0 0 0 0 0 0 + 0.9100 0.5800 0.0000 C 0 0 0 0 0 0 + 1.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + 0.9100 -1.1500 0.0000 C 0 0 0 0 0 0 + -1.5800 -0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (850) +ALDRICH + +> <CAS_RN> (850) +2975-41-9 + +> <CAT_NO> (850) +479128 + +> <DENSITY> (850) +1.024 + +> <LONGNAME> (850) +2,3-dihydro-1H-inden-2-ylamine + +> <MDL_NO> (850) +MFCD00082597 + +> <MF> (850) +C9H11N + +> <MW> (850) +133.193 + +> <NAME> (850) +2-Aminoindan + +> <PURITY> (850) +97 + +$$$$ +777838 + 10061613032D +http://www.chemnavigator.com + 5 5 0 0 0 0 0 0 0 0999 V2000 + -1.9100 -2.5900 0.0000 N 0 0 0 0 0 0 + -1.0400 -2.0900 0.0000 C 0 0 0 0 0 0 + -0.0800 -2.3500 0.0000 C 0 0 0 0 0 0 + 0.1800 -1.3900 0.0000 O 0 0 0 0 0 0 + -0.7800 -1.1300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (851) +ALDRICH + +> <CAS_RN> (851) +21635-88-1 + +> <CAT_NO> (851) +777838 + +> <FP> (851) +129.2 + +> <FP_UOM> (851) +°F + +> <LONGNAME> (851) +oxetan-3-amine + +> <MDL_NO> (851) +MFCD08544363 + +> <MF> (851) +C3H7NO + +> <MW> (851) +73.0947 + +> <NAME> (851) +3-Aminooxetane + +> <PURITY> (851) +97 + +$$$$ +737038 + 10061613032D +http://www.chemnavigator.com + 6 6 0 0 0 0 0 0 0 0999 V2000 + -2.2500 0.9000 0.0000 N 0 0 0 0 0 0 + -1.3900 1.4000 0.0000 C 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 O 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (852) +ALDRICH + +> <CAS_RN> (852) +88675-24-5 + +> <CAT_NO> (852) +737038 + +> <DENSITY> (852) +1.012 + +> <FP> (852) +118.4 + +> <FP_UOM> (852) +°F + +> <LONGNAME> (852) +tetrahydro-3-furanylamine + +> <MDL_NO> (852) +MFCD07778394 + +> <MF> (852) +C4H9NO + +> <MW> (852) +87.1216 + +> <NAME> (852) +3-Aminotetrahydrofuran + +> <PURITY> (852) +95 + +$$$$ +492876 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M ISO 3 2 12 4 12 5 12 +M END +> <BRAND> (853) +ALDRICH + +> <CAS_RN> (853) +56-41-7 + +> <CAT_NO> (853) +492876 + +> <LONGNAME> (853) +L-alanine + +> <MDL_NO> (853) +MFCD00198168 + +> <MF> (853) +12C3H7NO2 + +> <MW> (853) +89.0611 + +> <NAME> (853) +L-Alanine-12C3 + +$$$$ +299367 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 +M ISO 1 2 12 +M END +> <BRAND> (854) +ALDRICH + +> <CAS_RN> (854) +57-13-6 + +> <CAT_NO> (854) +299367 + +> <LONGNAME> (854) +urea + +> <MDL_NO> (854) +MFCD00198123 + +> <MF> (854) +12CH4N2O + +> <MW> (854) +60.0446 + +> <NAME> (854) +Urea-12C + +$$$$ +A8215 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M ISO 4 2 14 4 14 5 14 8 14 +M END +> <BRAND> (855) +SIGMA + +> <CAT_NO> (855) +A8215 + +> <LONGNAME> (855) +(2S)-2-aminobutanedioic acid + +> <MDL_NO> (855) +MFCD00055776 + +> <MW> (855) +141.073 + +> <NAME> (855) +L-Asparagine-UL-14C + +> <PURITY> (855) +95 + +$$$$ +690465 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 3 5 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (856) +ALDRICH + +> <CAS_RN> (856) +53940-83-3 + +> <CAT_NO> (856) +690465 + +> <LONGNAME> (856) +(2S)-2-amino-2,3-dimethylbutanoic acid + +> <MDL_NO> (856) +MFCD01318764 + +> <MF> (856) +C6H13NO2 + +> <MW> (856) +131.175 + +> <NAME> (856) +(S)-(-)-alpha-Methylvaline + +> <PURITY> (856) +99 + +$$$$ +691232 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.8700 -0.4900 0.0000 N 0 0 0 0 0 0 + -1.0000 0.0100 0.0000 C 0 0 2 0 0 0 + -0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 + -1.0100 -1.7300 0.0000 C 0 0 0 0 0 0 + -1.5100 -2.5900 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -0.1400 0.5000 0.0000 C 0 0 0 0 0 0 + 0.7300 0.0000 0.0000 O 0 0 0 0 0 0 + -0.1300 1.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 3 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (857) +ALDRICH + +> <CAT_NO> (857) +691232 + +> <LONGNAME> (857) +(2S)-2-amino-2-methyl-4-pentynoic acid + +> <MDL_NO> (857) +MFCD10567140 + +> <MF> (857) +C6H9NO2 + +> <MW> (857) +127.143 + +> <NAME> (857) +(S)-(-)-alpha-Propargylalanine + +> <PURITY> (857) +98 + +$$$$ +691011 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -2.0000 1.7400 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (858) +ALDRICH + +> <CAS_RN> (858) +96886-55-4 + +> <CAT_NO> (858) +691011 + +> <LONGNAME> (858) +(2S)-2-amino-2-methyl-4-pentenoic acid + +> <MDL_NO> (858) +MFCD00145248 + +> <MF> (858) +C6H11NO2 + +> <MW> (858) +129.159 + +> <NAME> (858) +(S)-(-)-alpha-Allylalanine + +> <PURITY> (858) +98 + +$$$$ +269115 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (859) +ALDRICH + +> <CAS_RN> (859) +26782-71-8 + +> <CAT_NO> (859) +269115 + +> <LONGNAME> (859) +(2R)-2-amino-3,3-dimethylbutanoic acid + +> <MDL_NO> (859) +MFCD00004265 + +> <MF> (859) +C6H13NO2 + +> <MW> (859) +131.175 + +> <NAME> (859) +D-tert-Leucine + +> <PURITY> (859) +98 + +$$$$ +668516 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BP_UOM> (860) +°C + +> <BRAND> (860) +ALDRICH + +> <CAS_RN> (860) +22526-47-2 + +> <CAT_NO> (860) +668516 + +> <DENSITY> (860) +0.743 + +> <FP> (860) +35.6 + +> <FP_UOM> (860) +°F + +> <LONGNAME> (860) +(1S)-1,2,2-trimethylpropylamine + +> <MDL_NO> (860) +MFCD00671644 + +> <MF> (860) +C6H15N + +> <MIN_BP> (860) +103 + +> <MW> (860) +101.192 + +> <NAME> (860) +(S)-(+)-3,3-Dimethyl-2-butylamine + +> <PURITY> (860) +97 + +$$$$ +719307 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BRAND> (861) +ALDRICH + +> <CAT_NO> (861) +719307 + +> <LONGNAME> (861) +(3S)-3-amino-2,4-dimethyl-2-pentanol + +> <MDL_NO> (861) +MFCD19203234 + +> <MF> (861) +C7H18ClNO + +> <MW> (861) +131.218 + +> <NAME> (861) +(S)-3-Amino-2,4-dimethyl-2-pentanol hydrochloride + +> <PURITY> (861) +97 + +$$$$ +855987 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (862) +ALDRICH + +> <CAS_RN> (862) +640-68-6 + +> <CAT_NO> (862) +855987 + +> <LONGNAME> (862) +D-valine + +> <MDL_NO> (862) +MFCD00064219 + +> <MF> (862) +C5H11NO2 + +> <MW> (862) +117.148 + +> <NAME> (862) +D-Valine + +> <PURITY> (862) +98 + +$$$$ +726850 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BRAND> (863) +ALDRICH + +> <CAS_RN> (863) +22526-46-1 + +> <CAT_NO> (863) +726850 + +> <DENSITY> (863) +0.746 + +> <FP_UOM> (863) +°F + +> <LONGNAME> (863) +(1S)-1,2-dimethylpropylamine + +> <MDL_NO> (863) +MFCD01075732 + +> <MF> (863) +C5H13N + +> <MW> (863) +87.1649 + +> <NAME> (863) +(S)-(+)-2-Amino-3-methylbutane + +> <PURITY> (863) +99 + +$$$$ +11155 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (864) +SIAL + +> <CAS_RN> (864) +2058-58-4 + +> <CAT_NO> (864) +11155 + +> <LONGNAME> (864) +D-asparagine + +> <MDL_NO> (864) +MFCD00008036 + +> <MF> (864) +C4H8N2O3 + +> <MW> (864) +132.119 + +> <NAME> (864) +D-Asparagine + +> <PURITY> (864) +99 + +$$$$ +219118 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 2 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 N 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3.8900 -2.2600 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (865) +ALDRICH + +> <CAS_RN> (865) +5794-13-8 + +> <CAT_NO> (865) +219118 + +> <LONGNAME> (865) +D-asparagine hydrate + +> <MDL_NO> (865) +MFCD00149558 + +> <MF> (865) +C4H8N2O3 · H2O + +> <MW> (865) +150.134 + +> <NAME> (865) +D-Asparagine monohydrate + +> <PURITY> (865) +99 + +$$$$ +441597 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (866) +ALDRICH + +> <CAS_RN> (866) +2058-58-4 + +> <CAT_NO> (866) +441597 + +> <LONGNAME> (866) +D-asparagine + +> <MDL_NO> (866) +MFCD00008036 + +> <MF> (866) +C4H8N2O3 + +> <MW> (866) +132.119 + +> <NAME> (866) +D-Asparagine + +> <PURITY> (866) +99 + +$$$$ +A8131 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 2 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 N 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3.8900 -2.2600 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (867) +SIGMA + +> <CAS_RN> (867) +5794-13-8 + +> <CAT_NO> (867) +A8131 + +> <LONGNAME> (867) +D-asparagine hydrate + +> <MDL_NO> (867) +MFCD00149558 + +> <MF> (867) +C4H8N2O3 · H2O + +> <MW> (867) +150.134 + +> <NAME> (867) +D-Asparagine monohydrate + +> <PURITY> (867) +99 + +$$$$ +219096 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (868) +ALDRICH + +> <CAS_RN> (868) +1783-96-6 + +> <CAT_NO> (868) +219096 + +> <LONGNAME> (868) +(2R)-2-aminobutanedioic acid + +> <MDL_NO> (868) +MFCD00063081 + +> <MF> (868) +C4H7NO4 + +> <MW> (868) +133.104 + +> <NAME> (868) +D-Aspartic acid + +> <PURITY> (868) +99 + +$$$$ +757454 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 2 0 0 0 + -0.3100 -1.1800 0.0000 H 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (869) +ALDRICH + +> <CAS_RN> (869) +3775-72-2 + +> <CAT_NO> (869) +757454 + +> <LONGNAME> (869) +(S)-3-aminobutanoic acid + +> <MDL_NO> (869) +MFCD00270347 + +> <MF> (869) +C4H9NO2 + +> <MW> (869) +103.121 + +> <NAME> (869) +(S)-3-Aminobutyric acid + +> <PURITY> (869) +97 + +$$$$ +688630 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 2.0900 0.0000 C 0 0 0 0 0 0 + -2.8800 3.0900 0.0000 O 0 0 0 0 0 0 + -3.7400 1.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 1 0 + 8 13 2 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 +M END +> <BRAND> (870) +ALDRICH + +> <CAS_RN> (870) +13921-90-9 + +> <CAT_NO> (870) +688630 + +> <LONGNAME> (870) +(3R)-3-amino-3-phenylpropanoic acid + +> <MDL_NO> (870) +MFCD01076237 + +> <MF> (870) +C9H11NO2 + +> <MW> (870) +165.192 + +> <NAME> (870) +D-beta-Phenylalanine + +$$$$ +855448 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (871) +ALDRICH + +> <CAS_RN> (871) +328-38-1 + +> <CAT_NO> (871) +855448 + +> <LONGNAME> (871) +D-leucine + +> <MDL_NO> (871) +MFCD00063088 + +> <MF> (871) +C6H13NO2 + +> <MW> (871) +131.175 + +> <NAME> (871) +D-Leucine + +> <PURITY> (871) +99 + +$$$$ +G9003 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (872) +SIGMA + +> <CAS_RN> (872) +5959-95-5 + +> <CAT_NO> (872) +G9003 + +> <LONGNAME> (872) +D-glutamine + +> <MDL_NO> (872) +MFCD00065607 + +> <MF> (872) +C5H10N2O3 + +> <MW> (872) +146.146 + +> <NAME> (872) +D-Glutamine + +> <PURITY> (872) +98 + +$$$$ +857351 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (873) +ALDRICH + +> <CAS_RN> (873) +6893-26-1 + +> <CAT_NO> (873) +857351 + +> <LONGNAME> (873) +D-glutamic acid + +> <MDL_NO> (873) +MFCD00063112 + +> <MF> (873) +C5H9NO4 + +> <MW> (873) +147.131 + +> <NAME> (873) +D-Glutamic acid + +> <PURITY> (873) +99 + +$$$$ +A7400 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 O 0 0 0 0 0 0 + -3.4600 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (874) +SIGMA + +> <CAS_RN> (874) +7620-28-2 + +> <CAT_NO> (874) +A7400 + +> <LONGNAME> (874) +(2R)-2-aminohexanedioic acid + +> <MDL_NO> (874) +MFCD00063118 + +> <MF> (874) +C6H11NO4 + +> <MW> (874) +161.158 + +> <NAME> (874) +D-2-Aminoadipic acid + +$$$$ +727342 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 3.4900 0.0000 C 0 0 0 0 0 0 + 2.6100 4.4900 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (875) +ALDRICH + +> <CAS_RN> (875) +869278-88-6 + +> <CAT_NO> (875) +727342 + +> <FP> (875) +165.2 + +> <FP_UOM> (875) +°F + +> <LONGNAME> (875) +(2S)-2-nonanamine + +> <MDL_NO> (875) +MFCD03844738 + +> <MF> (875) +C9H21N + +> <MW> (875) +143.272 + +> <NAME> (875) +(S)-2-Aminononane + +> <PURITY> (875) +98.5 + +$$$$ +726885 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 3.4900 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (876) +ALDRICH + +> <CAS_RN> (876) +34566-04-6 + +> <CAT_NO> (876) +726885 + +> <FP> (876) +123.8 + +> <FP_UOM> (876) +°F + +> <LONGNAME> (876) +(2S)-2-octanamine + +> <MDL_NO> (876) +MFCD01091021 + +> <MF> (876) +C8H19N + +> <MW> (876) +129.246 + +> <NAME> (876) +(S)-2-Aminooctane + +> <PURITY> (876) +99 + +$$$$ +462632 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (877) +°C + +> <BRAND> (877) +ALDRICH + +> <CAS_RN> (877) +44745-29-1 + +> <CAT_NO> (877) +462632 + +> <DENSITY> (877) +0.766 + +> <FP> (877) +129.2 + +> <FP_UOM> (877) +°F + +> <LONGNAME> (877) +(2S)-2-heptanamine + +> <MAX_BP> (877) +144 + +> <MDL_NO> (877) +MFCD00066324 + +> <MF> (877) +C7H17N + +> <MIN_BP> (877) +142 + +> <MW> (877) +115.219 + +> <NAME> (877) +(S)-(+)-2-Aminoheptane + +> <PURITY> (877) +99 + +$$$$ +L8021 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (878) +SIGMA + +> <CAS_RN> (878) +923-27-3 + +> <CAT_NO> (878) +L8021 + +> <LONGNAME> (878) +D-lysine + +> <MDL_NO> (878) +MFCD00008234 + +> <MF> (878) +C6H14N2O2 + +> <MW> (878) +146.189 + +> <NAME> (878) +D-Lysine + +> <PURITY> (878) +98 + +$$$$ +N6627 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (879) +SIGMA + +> <CAS_RN> (879) +327-56-0 + +> <CAT_NO> (879) +N6627 + +> <LONGNAME> (879) +D-norleucine + +> <MDL_NO> (879) +MFCD00008099 + +> <MF> (879) +C6H13NO2 + +> <MW> (879) +131.175 + +> <NAME> (879) +D-Norleucine + +$$$$ +727172 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (880) +ALDRICH + +> <CAS_RN> (880) +70492-67-0 + +> <CAT_NO> (880) +727172 + +> <FP> (880) +26.6 + +> <FP_UOM> (880) +°F + +> <LONGNAME> (880) +(2S)-2-hexanamine + +> <MDL_NO> (880) +MFCD00671626 + +> <MF> (880) +C6H15N + +> <MW> (880) +101.192 + +> <NAME> (880) +(S)-2-Aminohexane + +> <PURITY> (880) +99 + +$$$$ +A2646 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 N 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 C 0 0 0 0 0 0 + -1.7200 5.0000 0.0000 N 0 0 0 0 0 0 + -3.4500 5.0100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (881) +SIGMA + +> <CAS_RN> (881) +157-06-2 + +> <CAT_NO> (881) +A2646 + +> <LONGNAME> (881) +D-arginine + +> <MDL_NO> (881) +MFCD00063116 + +> <MF> (881) +C6H14N4O2 + +> <MW> (881) +174.203 + +> <NAME> (881) +D-Arginine + +> <PURITY> (881) +98 + +$$$$ +851620 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (882) +ALDRICH + +> <CAS_RN> (882) +2013-12-9 + +> <CAT_NO> (882) +851620 + +> <LONGNAME> (882) +D-norvaline + +> <MDL_NO> (882) +MFCD00008097 + +> <MF> (882) +C5H11NO2 + +> <MW> (882) +117.148 + +> <NAME> (882) +D-Norvaline + +> <PURITY> (882) +99 + +$$$$ +727091 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 2.0900 0.0000 C 0 0 0 0 0 0 + -2.8700 3.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (883) +ALDRICH + +> <CAS_RN> (883) +6150-01-2 + +> <CAT_NO> (883) +727091 + +> <LONGNAME> (883) +(1R)-1-phenylbutylamine + +> <MDL_NO> (883) +MFCD08064290 + +> <MF> (883) +C10H15N + +> <MW> (883) +149.236 + +> <NAME> (883) +(R)-1-Phenylbutylamine + +> <PURITY> (883) +99 + +$$$$ +H4021 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (884) +SIGMA + +> <CAS_RN> (884) +6027-21-0 + +> <CAT_NO> (884) +H4021 + +> <LONGNAME> (884) +(2R)-2-amino-4-hydroxybutanoic acid + +> <MDL_NO> (884) +MFCD00077786 + +> <MF> (884) +C4H9NO3 + +> <MW> (884) +119.12 + +> <NAME> (884) +D-Homoserine + +$$$$ +116122 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (885) +ALDRICH + +> <CAS_RN> (885) +2623-91-8 + +> <CAT_NO> (885) +116122 + +> <LONGNAME> (885) +(2R)-2-aminobutanoic acid + +> <MDL_NO> (885) +MFCD00064414 + +> <MF> (885) +C4H9NO2 + +> <MW> (885) +103.121 + +> <NAME> (885) +D-2-Aminobutyric acid + +> <PURITY> (885) +98 + +$$$$ +670944 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (886) +ALDRICH + +> <CAS_RN> (886) +131347-76-7 + +> <CAT_NO> (886) +670944 + +> <LONGNAME> (886) +(3R)-3-aminopentanoic acid + +> <MDL_NO> (886) +MFCD01076267 + +> <MF> (886) +C5H9NO2 + +> <MW> (886) +117.148 + +> <NAME> (886) +(R)-3-Aminopentanoic acid + +> <PURITY> (886) +98 + +$$$$ +296651 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 +M END +> <BP_UOM> (887) +°C + +> <BRAND> (887) +ALDRICH + +> <CAS_RN> (887) +513-49-5 + +> <CAT_NO> (887) +296651 + +> <DENSITY> (887) +0.731 + +> <FP> (887) +15.8 + +> <FP_UOM> (887) +°F + +> <LONGNAME> (887) +(1S)-1-methylpropylamine + +> <MDL_NO> (887) +MFCD00064417 + +> <MF> (887) +C4H11N + +> <MIN_BP> (887) +62.5 + +> <MW> (887) +73.138 + +> <NAME> (887) +(S)-(+)-sec-Butylamine + +> <PURITY> (887) +99 + +$$$$ +726605 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (888) +ALDRICH + +> <CAS_RN> (888) +3082-64-2 + +> <CAT_NO> (888) +726605 + +> <DENSITY> (888) +0.94 + +> <FP> (888) +170.6 + +> <FP_UOM> (888) +°F + +> <LONGNAME> (888) +(1R)-1-phenylpropylamine + +> <MDL_NO> (888) +MFCD00083057 + +> <MF> (888) +C9H13N + +> <MW> (888) +135.209 + +> <NAME> (888) +(R)-(+)-alpha-Ethylbenzylamine + +> <PURITY> (888) +99 + +$$$$ +A8137 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (889) +SIGMA + +> <CAS_RN> (889) +54594-06-8 + +> <CAT_NO> (889) +A8137 + +> <LONGNAME> (889) +(2R)-2-amino-4-pentenoic acid + +> <MDL_NO> (889) +MFCD00063104 + +> <MF> (889) +C5H9NO2 + +> <MW> (889) +115.132 + +> <NAME> (889) +D-Allylglycine + +$$$$ +162612 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 2 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (890) +ALDRICH + +> <CAS_RN> (890) +673-06-3 + +> <CAT_NO> (890) +162612 + +> <LONGNAME> (890) +D-phenylalanine + +> <MDL_NO> (890) +MFCD00004270 + +> <MF> (890) +C9H11NO2 + +> <MW> (890) +165.192 + +> <NAME> (890) +D-Phenylalanine + +> <PURITY> (890) +99 + +$$$$ +70214 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 2 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 N 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (891) +ALDRICH + +> <CAS_RN> (891) +37535-50-5 + +> <CAT_NO> (891) +70214 + +> <LONGNAME> (891) +(2R)-2-amino-3-(4-pyridinyl)propanoic acid + +> <MDL_NO> (891) +MFCD01860874 + +> <MF> (891) +C8H10N2O2 + +> <MW> (891) +166.18 + +> <NAME> (891) +3-(4-Pyridyl)-D-alanine + +> <PURITY> (891) +98 + +$$$$ +95718 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 2 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (892) +ALDRICH + +> <CAS_RN> (892) +37535-52-7 + +> <CAT_NO> (892) +95718 + +> <LONGNAME> (892) +(2R)-2-amino-3-(2-pyridinyl)propanoic acid + +> <MDL_NO> (892) +MFCD00237245 + +> <MF> (892) +C8H10N2O2 + +> <MW> (892) +166.18 + +> <NAME> (892) +3-(2-Pyridyl)-D-alanine + +> <PURITY> (892) +98 + +$$$$ +727296 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (893) +ALDRICH + +> <CAS_RN> (893) +99636-32-5 + +> <CAT_NO> (893) +727296 + +> <FP> (893) +46.4 + +> <FP_UOM> (893) +°F + +> <LONGNAME> (893) +(1S)-2-methoxy-1-methylethylamine + +> <MDL_NO> (893) +MFCD01075730 + +> <MF> (893) +C4H11NO + +> <MW> (893) +89.1374 + +> <NAME> (893) +(S)-1-Methoxy-2-propylamine + +> <PURITY> (893) +99 + +$$$$ +S4250 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (894) +SIGMA + +> <CAS_RN> (894) +312-84-5 + +> <CAT_NO> (894) +S4250 + +> <LONGNAME> (894) +D-serine + +> <MDL_NO> (894) +MFCD00004269 + +> <MF> (894) +C3H7NO3 + +> <MW> (894) +105.093 + +> <NAME> (894) +D-Serine + +> <PURITY> (894) +98 + +$$$$ +407739 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 +M END +> <BRAND> (895) +ALDRICH + +> <CAS_RN> (895) +112245-13-3 + +> <CAT_NO> (895) +407739 + +> <DENSITY> (895) +0.9 + +> <FP> (895) +194 + +> <FP_UOM> (895) +°F + +> <LONGNAME> (895) +(2S)-2-amino-3,3-dimethyl-1-butanol + +> <MDL_NO> (895) +MFCD00192250 + +> <MF> (895) +C6H15NO + +> <MW> (895) +117.191 + +> <NAME> (895) +L-tert-Leucinol + +> <PURITY> (895) +98 + +$$$$ +186708 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BP_UOM> (896) +°C + +> <BRAND> (896) +ALDRICH + +> <CAS_RN> (896) +2026-48-4 + +> <CAT_NO> (896) +186708 + +> <DENSITY> (896) +0.926 + +> <FP> (896) +172.4 + +> <FP_UOM> (896) +°F + +> <LONGNAME> (896) +(2S)-2-amino-3-methyl-1-butanol + +> <MDL_NO> (896) +MFCD00064296 + +> <MF> (896) +C5H13NO + +> <MIN_BP> (896) +81 + +> <MW> (896) +103.164 + +> <NAME> (896) +(S)-(+)-2-Amino-3-methyl-1-butanol + +> <PURITY> (896) +96 + +$$$$ +184047 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 +M END +> <BP_UOM> (897) +°C + +> <BRAND> (897) +ALDRICH + +> <CAS_RN> (897) +7533-40-6 + +> <CAT_NO> (897) +184047 + +> <DENSITY> (897) +0.917 + +> <FP> (897) +195.8 + +> <FP_UOM> (897) +°F + +> <LONGNAME> (897) +(2S)-2-amino-4-methyl-1-pentanol + +> <MAX_BP> (897) +200 + +> <MDL_NO> (897) +MFCD00063676 + +> <MF> (897) +C6H15NO + +> <MIN_BP> (897) +198 + +> <MW> (897) +117.191 + +> <NAME> (897) +(S)-(+)-Leucinol + +> <PURITY> (897) +96 + +$$$$ +534560 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (898) +°C + +> <BRAND> (898) +ALDRICH + +> <CAS_RN> (898) +80696-29-3 + +> <CAT_NO> (898) +534560 + +> <FP> (898) +210.2 + +> <FP_UOM> (898) +°F + +> <LONGNAME> (898) +(2S)-2-amino-1-hexanol + +> <MAX_BP> (898) +218 + +> <MDL_NO> (898) +MFCD02683226 + +> <MF> (898) +C6H15NO + +> <MIN_BP> (898) +216 + +> <MW> (898) +117.191 + +> <NAME> (898) +(S)-(+)-2-Amino-1-hexanol + +> <PURITY> (898) +97 + +$$$$ +534587 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (899) +ALDRICH + +> <CAS_RN> (899) +22724-81-8 + +> <CAT_NO> (899) +534587 + +> <FP> (899) +213.8 + +> <FP_UOM> (899) +°F + +> <LONGNAME> (899) +(2S)-2-amino-1-pentanol + +> <MDL_NO> (899) +MFCD02683229 + +> <MF> (899) +C5H13NO + +> <MW> (899) +103.164 + +> <NAME> (899) +(S)-(+)-2-Amino-1-pentanol + +> <PURITY> (899) +97 + +$$$$ +132527 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 +M END +> <BP_UOM> (900) +°C + +> <BRAND> (900) +ALDRICH + +> <CAS_RN> (900) +5856-62-2 + +> <CAT_NO> (900) +132527 + +> <DENSITY> (900) +0.944 + +> <FP> (900) +203 + +> <FP_UOM> (900) +°F + +> <LONGNAME> (900) +(2S)-2-amino-1-butanol + +> <MAX_BP> (900) +174 + +> <MDL_NO> (900) +MFCD00064418 + +> <MF> (900) +C4H11NO + +> <MIN_BP> (900) +172 + +> <MW> (900) +89.1374 + +> <NAME> (900) +(S)-(+)-2-Amino-1-butanol + +> <PURITY> (900) +98 + +$$$$ +190438 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.2300 2.0400 0.0000 N 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 C 0 0 2 0 0 0 + -0.8000 2.8700 0.0000 H 0 0 0 0 0 0 + -1.3600 3.5400 0.0000 C 0 0 0 0 0 0 + -2.2200 4.0400 0.0000 O 0 0 0 0 0 0 + -0.4900 2.0400 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (901) +ALDRICH + +> <CAS_RN> (901) +3182-95-4 + +> <CAT_NO> (901) +190438 + +> <LONGNAME> (901) +(2S)-2-amino-3-phenyl-1-propanol + +> <MDL_NO> (901) +MFCD00004732 + +> <MF> (901) +C9H13NO + +> <MW> (901) +151.208 + +> <NAME> (901) +(S)-(-)-2-Amino-3-phenyl-1-propanol + +> <PURITY> (901) +98 + +$$$$ +A76206 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 +M END +> <BP_UOM> (902) +°C + +> <BRAND> (902) +ALDRICH + +> <CAS_RN> (902) +2749-11-3 + +> <CAT_NO> (902) +A76206 + +> <DENSITY> (902) +0.965 + +> <FP> (902) +145.4 + +> <FP_UOM> (902) +°F + +> <LONGNAME> (902) +(2S)-2-amino-1-propanol + +> <MAX_BP> (902) +73 + +> <MDL_NO> (902) +MFCD00064412 + +> <MF> (902) +C3H9NO + +> <MIN_BP> (902) +72 + +> <MW> (902) +75.1106 + +> <NAME> (902) +(S)-(+)-2-Amino-1-propanol + +> <PURITY> (902) +98 + +$$$$ +282693 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (903) +ALDRICH + +> <CAS_RN> (903) +20989-17-7 + +> <CAT_NO> (903) +282693 + +> <LONGNAME> (903) +(2S)-2-amino-2-phenylethanol + +> <MDL_NO> (903) +MFCD00064404 + +> <MF> (903) +C8H11NO + +> <MW> (903) +137.181 + +> <NAME> (903) +(S)-(+)-2-Phenylglycinol + +> <PURITY> (903) +98 + +$$$$ +162655 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (904) +ALDRICH + +> <CAS_RN> (904) +338-69-2 + +> <CAT_NO> (904) +162655 + +> <LONGNAME> (904) +D-alanine + +> <MDL_NO> (904) +MFCD00008077 + +> <MF> (904) +C3H7NO2 + +> <MW> (904) +89.0941 + +> <NAME> (904) +D-Alanine + +> <PURITY> (904) +99 + +$$$$ +727121 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 O 0 0 0 0 0 0 + -2.0000 -2.4200 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (905) +ALDRICH + +> <CAS_RN> (905) +68285-23-4 + +> <CAT_NO> (905) +727121 + +> <LONGNAME> (905) +(1R)-1-(2-methoxyphenyl)ethylamine + +> <MDL_NO> (905) +MFCD00671657 + +> <MF> (905) +C9H13NO + +> <MW> (905) +151.208 + +> <NAME> (905) +(R)-2-Methoxy-alpha-methylbenzylamine + +> <PURITY> (905) +99 + +$$$$ +727202 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 O 0 0 0 0 0 0 + 0.5700 -2.9100 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (906) +ALDRICH + +> <CAS_RN> (906) +88196-70-7 + +> <CAT_NO> (906) +727202 + +> <LONGNAME> (906) +(1R)-1-(3-methoxyphenyl)ethylamine + +> <MDL_NO> (906) +MFCD00671655 + +> <MF> (906) +C9H13NO + +> <MW> (906) +151.208 + +> <NAME> (906) +(R)-3-Methoxy-alpha-methylbenzylamine + +> <PURITY> (906) +99 + +$$$$ +405248 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BP_UOM> (907) +°C + +> <BRAND> (907) +ALDRICH + +> <CAS_RN> (907) +4187-38-6 + +> <CAT_NO> (907) +405248 + +> <DENSITY> (907) +0.919 + +> <FP> (907) +179.6 + +> <FP_UOM> (907) +°F + +> <LONGNAME> (907) +(1R)-1-(4-methylphenyl)ethylamine + +> <MDL_NO> (907) +MFCD00145202 + +> <MF> (907) +C9H13N + +> <MIN_BP> (907) +205 + +> <MW> (907) +135.209 + +> <NAME> (907) +(R)-(+)-alpha,4-Dimethylbenzylamine + +> <PURITY> (907) +98 + +$$$$ +18159 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + 1.4600 -2.4000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (908) +ALDRICH + +> <CAS_RN> (908) +22038-86-4 + +> <CAT_NO> (908) +18159 + +> <DENSITY> (908) +1.024 + +> <LONGNAME> (908) +(1R)-1-(4-methoxyphenyl)ethylamine + +> <MDL_NO> (908) +MFCD00671659 + +> <MF> (908) +C9H13NO + +> <MW> (908) +151.208 + +> <NAME> (908) +(R)-(+)-4-Methoxy-alpha-methylbenzylamine + +> <PURITY> (908) +95 + +$$$$ +115541 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 2 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (909) +°C + +> <BRAND> (909) +ALDRICH + +> <CAS_RN> (909) +3886-69-9 + +> <CAT_NO> (909) +115541 + +> <DENSITY> (909) +0.952 + +> <FP> (909) +158 + +> <FP_UOM> (909) +°F + +> <LONGNAME> (909) +(1R)-1-phenylethanamine + +> <MAX_BP> (909) +189 + +> <MDL_NO> (909) +MFCD00064405 + +> <MF> (909) +C8H11N + +> <MIN_BP> (909) +187 + +> <MW> (909) +121.182 + +> <NAME> (909) +(R)-(+)-alpha-Methylbenzylamine + +> <PURITY> (909) +98 + +$$$$ +70940 + 10061613032D +http://www.chemnavigator.com + 14 15 0 0 1 0 0 0 0 0999 V2000 + -4.6000 0.0900 0.0000 N 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 2 0 0 0 + -3.1700 0.9100 0.0000 H 0 0 0 0 0 0 + -3.7300 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 0.0900 0.0000 C 0 0 0 0 0 0 + -2.0000 0.5800 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9100 0.0000 C 0 0 0 0 0 0 + -2.0200 -1.4100 0.0000 C 0 0 0 0 0 0 + -2.8800 -0.9100 0.0000 C 0 0 0 0 0 0 + -0.2900 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 14 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 +M END +> <BRAND> (910) +ALDRICH + +> <CAS_RN> (910) +3906-16-9 + +> <CAT_NO> (910) +70940 + +> <FP> (910) +212 + +> <FP_UOM> (910) +°F + +> <LONGNAME> (910) +(1R)-1-(2-naphthyl)ethylamine + +> <MDL_NO> (910) +MFCD00085367 + +> <MF> (910) +C12H13N + +> <MW> (910) +171.242 + +> <NAME> (910) +(R)-(+)-1-(2-Naphthyl)ethylamine + +> <PURITY> (910) +99 + +$$$$ +237442 + 10061613032D +http://www.chemnavigator.com + 14 15 0 0 1 0 0 0 0 0999 V2000 + -3.2200 -1.4600 0.0000 N 0 0 0 0 0 0 + -2.3600 -0.9600 0.0000 C 0 0 2 0 0 0 + -1.7900 -0.6300 0.0000 H 0 0 0 0 0 0 + -2.3500 0.0400 0.0000 C 0 0 0 0 0 0 + -1.4900 -1.4600 0.0000 C 0 0 0 0 0 0 + -0.6400 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2300 -1.4500 0.0000 C 0 0 0 0 0 0 + 0.2400 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6200 -2.9500 0.0000 C 0 0 0 0 0 0 + -1.4800 -2.4600 0.0000 C 0 0 0 0 0 0 + 1.0900 -0.9400 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0600 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 14 1 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 +M END +> <BP_UOM> (911) +°C + +> <BRAND> (911) +ALDRICH + +> <CAS_RN> (911) +3886-70-2 + +> <CAT_NO> (911) +237442 + +> <DENSITY> (911) +1.067 + +> <FP> (911) +235.4 + +> <FP_UOM> (911) +°F + +> <LONGNAME> (911) +(1R)-1-(1-naphthyl)ethanamine + +> <MDL_NO> (911) +MFCD00064114 + +> <MF> (911) +C12H13N + +> <MIN_BP> (911) +153 + +> <MW> (911) +171.242 + +> <NAME> (911) +(R)-(+)-1-(1-Naphthyl)ethylamine + +> <PURITY> (911) +99 + +$$$$ +215333 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (912) +ALDRICH + +> <CAS_RN> (912) +22818-40-2 + +> <CAT_NO> (912) +215333 + +> <LONGNAME> (912) +(2R)-amino(4-hydroxyphenyl)ethanoic acid + +> <MDL_NO> (912) +MFCD00004262 + +> <MF> (912) +C8H9NO3 + +> <MW> (912) +167.164 + +> <NAME> (912) +4-Hydroxy-D-phenylglycine + +> <PURITY> (912) +98 + +$$$$ +P25485 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (913) +ALDRICH + +> <CAS_RN> (913) +875-74-1 + +> <CAT_NO> (913) +P25485 + +> <FP> (913) +302 + +> <FP_UOM> (913) +°F + +> <LONGNAME> (913) +(2R)-amino(phenyl)ethanoic acid + +> <MDL_NO> (913) +MFCD00008061 + +> <MF> (913) +C8H9NO2 + +> <MW> (913) +151.165 + +> <NAME> (913) +D-(-)-alpha-Phenylglycine + +> <PURITY> (913) +99 + +$$$$ +471380 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (914) +ALDRICH + +> <CAS_RN> (914) +26774-88-9 + +> <CAT_NO> (914) +471380 + +> <LONGNAME> (914) +(2R)-amino(1,4-cyclohexadien-1-yl)ethanoic acid + +> <MDL_NO> (914) +MFCD00137746 + +> <MF> (914) +C8H11NO2 + +> <MW> (914) +153.181 + +> <NAME> (914) +(R)-(-)-2-(2,5-Dihydrophenyl)glycine + +> <PURITY> (914) +98 + +$$$$ +727245 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 + 5 6 1 0 +M END +> <BRAND> (915) +ALDRICH + +> <CAS_RN> (915) +195604-39-8 + +> <CAT_NO> (915) +727245 + +> <FP_UOM> (915) +°F + +> <LONGNAME> (915) +(1S)-1-cyclopropylethylamine + +> <MDL_NO> (915) +MFCD08064289 + +> <MF> (915) +C5H11N + +> <MW> (915) +85.149 + +> <NAME> (915) +(S)-1-Cyclopropylethylamine + +> <PURITY> (915) +98.5 + +$$$$ +61844 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (916) +ALDRICH + +> <CAS_RN> (916) +14328-52-0 + +> <CAT_NO> (916) +61844 + +> <LONGNAME> (916) +(2R)-amino(cyclohexyl)ethanoic acid + +> <MDL_NO> (916) +MFCD01311678 + +> <MF> (916) +C8H15NO2 + +> <MW> (916) +157.213 + +> <NAME> (916) +D-alpha-Cyclohexylglycine + +> <PURITY> (916) +98 + +$$$$ +336513 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 2 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (917) +°C + +> <BRAND> (917) +ALDRICH + +> <CAS_RN> (917) +17430-98-7 + +> <CAT_NO> (917) +336513 + +> <DENSITY> (917) +0.856 + +> <FP> (917) +125.6 + +> <FP_UOM> (917) +°F + +> <LONGNAME> (917) +(1S)-1-cyclohexylethylamine + +> <MDL_NO> (917) +MFCD00066261 + +> <MF> (917) +C8H17N + +> <MIN_BP> (917) +60 + +> <MW> (917) +127.23 + +> <NAME> (917) +(S)-(+)-1-Cyclohexylethylamine + +> <PURITY> (917) +98 + +$$$$ +T2455 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 11 1 0 + 4 5 1 1 + 4 6 1 0 + 4 10 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (918) +SIGMA + +> <CAS_RN> (918) +63088-04-0 + +> <CAT_NO> (918) +T2455 + +> <LONGNAME> (918) +(2R,3S)-2-amino-3-methylpentanedioic acid + +> <MDL_NO> (918) +MFCD09836097 + +> <MF> (918) +C6H11NO4 + +> <MW> (918) +161.158 + +> <NAME> (918) +T3MG + +$$$$ +860719 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (919) +ALDRICH + +> <CAS_RN> (919) +1509-35-9 + +> <CAT_NO> (919) +860719 + +> <LONGNAME> (919) +(2R,3S)-2-amino-3-methylpentanoic acid + +> <MDL_NO> (919) +MFCD00066445 + +> <MF> (919) +C6H13NO2 + +> <MW> (919) +131.175 + +> <NAME> (919) +D-allo-Isoleucine + +> <PURITY> (919) +97 + +$$$$ +D6796 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (920) +ALDRICH + +> <CAS_RN> (920) +23220-52-2 + +> <CAT_NO> (920) +D6796 + +> <LONGNAME> (920) +(2R,3S)-2,3-diaminobutanedioic acid + +> <MDL_NO> (920) +MFCD00037765 + +> <MF> (920) +C4H8N2O4 + +> <MW> (920) +148.119 + +> <NAME> (920) +meso-2,3-Diaminosuccinic acid + +$$$$ +T9643 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (921) +SIGMA + +> <CAS_RN> (921) +144-98-9 + +> <CAT_NO> (921) +T9643 + +> <LONGNAME> (921) +D-threonine + +> <MDL_NO> (921) +MFCD00067248 + +> <MF> (921) +C4H9NO3 + +> <MW> (921) +119.12 + +> <NAME> (921) +DL-allo-Threonine + +$$$$ +282553 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 2 0 0 0 + -0.9600 -2.1200 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6500 -2.9500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 13 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (922) +ALDRICH + +> <CAS_RN> (922) +492-41-1 + +> <CAT_NO> (922) +282553 + +> <FP> (922) +235.4 + +> <FP_UOM> (922) +°F + +> <LONGNAME> (922) +(1R,2S)-2-amino-1-phenyl-1-propanol + +> <MDL_NO> (922) +MFCD00008079 + +> <MF> (922) +C9H13NO + +> <MW> (922) +151.208 + +> <NAME> (922) +(1R,2S)-(-)-Norephedrine + +> <PURITY> (922) +99 + +$$$$ +298689 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 1 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (923) +ALDRICH + +> <CAS_RN> (923) +443-79-8 + +> <CAT_NO> (923) +298689 + +> <LONGNAME> (923) +L-isoleucine + +> <MDL_NO> (923) +MFCD00004268 + +> <MF> (923) +C6H13NO2 + +> <MW> (923) +131.175 + +> <NAME> (923) +DL-Isoleucine + +> <PURITY> (923) +99 + +$$$$ +H2775 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 1 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 10 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (924) +SIGMA + +> <CAS_RN> (924) +4294-45-5 + +> <CAT_NO> (924) +H2775 + +> <LONGNAME> (924) +(2R,3R)-2-amino-3-hydroxybutanedioic acid + +> <MDL_NO> (924) +MFCD00036749 + +> <MF> (924) +C4H7NO5 + +> <MW> (924) +149.103 + +> <NAME> (924) +DL-threo-beta-Hydroxyaspartic acid + +$$$$ +T8250 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 1 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (925) +SIGMA + +> <CAS_RN> (925) +632-20-2 + +> <CAT_NO> (925) +T8250 + +> <LONGNAME> (925) +(2R,3S)-2-amino-3-hydroxybutanoic acid + +> <MDL_NO> (925) +MFCD00064269 + +> <MF> (925) +C4H9NO3 + +> <MW> (925) +119.12 + +> <NAME> (925) +D-Threonine + +> <PURITY> (925) +98 + +$$$$ +470023 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 + 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 8 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 8 9 1 0 +M END +> <BRAND> (926) +ALDRICH + +> <CAS_RN> (926) +44520-55-0 + +> <CAT_NO> (926) +470023 + +> <LONGNAME> (926) +(2S,3S)-2-amino-1,3-butanediol + +> <MDL_NO> (926) +MFCD00270215 + +> <MF> (926) +C4H11NO2 + +> <MW> (926) +105.137 + +> <NAME> (926) +D-Threoninol + +> <PURITY> (926) +97 + +$$$$ +186546 + 10061613032D +http://www.chemnavigator.com + 14 14 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 2 0 0 0 + -0.9600 -2.1200 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 1 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6500 -2.9500 0.0000 C 0 0 0 0 0 0 + -0.6500 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 13 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 13 14 1 0 +M END +> <BRAND> (927) +ALDRICH + +> <CAS_RN> (927) +28143-91-1 + +> <CAT_NO> (927) +186546 + +> <LONGNAME> (927) +(1S,2S)-2-amino-1-phenyl-1,3-propanediol + +> <MDL_NO> (927) +MFCD00004503 + +> <MF> (927) +C9H13NO2 + +> <MW> (927) +167.208 + +> <NAME> (927) +(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol + +> <PURITY> (927) +97 + +$$$$ +689661 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 2 0 0 0 + -0.9600 -2.1200 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 1 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6500 -2.9500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 1 + 2 4 1 0 + 2 13 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (928) +ALDRICH + +> <CAS_RN> (928) +492-39-7 + +> <CAT_NO> (928) +689661 + +> <LONGNAME> (928) +(1S,2S)-2-amino-1-phenyl-1-propanol + +> <MDL_NO> (928) +MFCD01711268 + +> <MW> (928) +151.208 + +> <NAME> (928) +(1S,2S)-(+)-Norpseudoephedrine + +> <PURITY> (928) +98 + +$$$$ +690589 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 3 5 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (929) +ALDRICH + +> <CAS_RN> (929) +53940-82-2 + +> <CAT_NO> (929) +690589 + +> <LONGNAME> (929) +(2R)-2-amino-2,3-dimethylbutanoic acid + +> <MDL_NO> (929) +MFCD01318765 + +> <MF> (929) +C6H13NO2 + +> <MW> (929) +131.175 + +> <NAME> (929) +(R)-(+)-alpha-Methylvaline + +> <PURITY> (929) +99 + +$$$$ +690902 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -2.0000 1.7400 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 2 6 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (930) +ALDRICH + +> <CAS_RN> (930) +96886-56-5 + +> <CAT_NO> (930) +690902 + +> <LONGNAME> (930) +(2R)-2-amino-2-methyl-4-pentenoic acid + +> <MDL_NO> (930) +MFCD00153479 + +> <MF> (930) +C6H11NO2 + +> <MW> (930) +129.159 + +> <NAME> (930) +(R)-(+)-alpha-Allylalanine + +> <PURITY> (930) +98 + +$$$$ +269107 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (931) +ALDRICH + +> <CAS_RN> (931) +20859-02-3 + +> <CAT_NO> (931) +269107 + +> <LONGNAME> (931) +(2S)-2-amino-3,3-dimethylbutanoic acid + +> <MDL_NO> (931) +MFCD00064218 + +> <MF> (931) +C6H13NO2 + +> <MW> (931) +131.175 + +> <NAME> (931) +L-tert-Leucine + +> <PURITY> (931) +99 + +$$$$ +668427 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BP_UOM> (932) +°C + +> <BRAND> (932) +ALDRICH + +> <CAS_RN> (932) +66228-31-7 + +> <CAT_NO> (932) +668427 + +> <DENSITY> (932) +0.762 + +> <FP> (932) +35.6 + +> <FP_UOM> (932) +°F + +> <LONGNAME> (932) +(1R)-1,2,2-trimethylpropylamine + +> <MDL_NO> (932) +MFCD00671643 + +> <MF> (932) +C6H15N + +> <MIN_BP> (932) +103 + +> <MW> (932) +101.192 + +> <NAME> (932) +(R)-(-)-3,3-Dimethyl-2-butylamine + +> <PURITY> (932) +97 + +$$$$ +V705 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (933) +ALDRICH + +> <CAS_RN> (933) +72-18-4 + +> <CAT_NO> (933) +V705 + +> <LONGNAME> (933) +L-valine + +> <MDL_NO> (933) +MFCD00064220 + +> <MF> (933) +C5H11NO2 + +> <MW> (933) +117.148 + +> <NAME> (933) +L-Valine + +> <PURITY> (933) +99 + +$$$$ +18241 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 +M END +> <BRAND> (934) +ALDRICH + +> <CAS_RN> (934) +34701-33-2 + +> <CAT_NO> (934) +18241 + +> <DENSITY> (934) +0.75 + +> <FP_UOM> (934) +°F + +> <LONGNAME> (934) +(1R)-1,2-dimethylpropylamine + +> <MDL_NO> (934) +MFCD01075731 + +> <MF> (934) +C5H13N + +> <MW> (934) +87.1649 + +> <NAME> (934) +(R)-(-)-2-Amino-3-methylbutane + +> <PURITY> (934) +97 + +$$$$ +81838 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5100 0.0000 C 0 0 1 0 0 0 + 1.4300 -0.1800 0.0000 H 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1.7300 -2.0100 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 3 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (935) +SIGMA + +> <CAS_RN> (935) +23235-01-0 + +> <CAT_NO> (935) +81838 + +> <LONGNAME> (935) +(2S)-2-amino-4-pentynoic acid + +> <MDL_NO> (935) +MFCD00077855 + +> <MF> (935) +C5H7NO2 + +> <MW> (935) +113.116 + +> <NAME> (935) +L-C-Propargylglycine + +> <PURITY> (935) +99 + +$$$$ +C9650 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5100 0.0000 C 0 0 1 0 0 0 + 1.4300 -0.1800 0.0000 H 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 O 0 0 0 0 0 0 + 1.7300 -2.0100 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 3 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (936) +SIGMA + +> <CAS_RN> (936) +6232-19-5 + +> <CAT_NO> (936) +C9650 + +> <LONGNAME> (936) +(2S)-2-amino-3-cyanopropanoic acid + +> <MDL_NO> (936) +MFCD00021722 + +> <MF> (936) +C4H6N2O2 + +> <MW> (936) +114.104 + +> <NAME> (936) +beta-Cyano-L-alanine + +> <PURITY> (936) +95 + +$$$$ +Y0000305 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 N 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3.8900 -2.2600 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (937) +SIAL + +> <CAS_RN> (937) +5794-13-8 + +> <CAT_NO> (937) +Y0000305 + +> <LONGNAME> (937) +(2S)-2,4-diamino-4-oxobutanoic acid hydrate + +> <MDL_NO> (937) +MFCD00151038 + +> <MF> (937) +C4H8N2O3 · H2O + +> <MW> (937) +150.134 + +> <NAME> (937) +Asparagine monohydrate + +$$$$ +51363 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (938) +SIAL + +> <CAS_RN> (938) +70-47-3 + +> <CAT_NO> (938) +51363 + +> <LONGNAME> (938) +L-asparagine + +> <MDL_NO> (938) +MFCD00064401 + +> <MF> (938) +C4H8N2O3 + +> <MW> (938) +132.119 + +> <NAME> (938) +L-Asparagine + +> <PURITY> (938) +99.3 + +$$$$ +A4284 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 N 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 3.8900 -2.2600 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (939) +SIGMA + +> <CAS_RN> (939) +5794-13-8 + +> <CAT_NO> (939) +A4284 + +> <LONGNAME> (939) +(2S)-2,4-diamino-4-oxobutanoic acid hydrate + +> <MDL_NO> (939) +MFCD00151038 + +> <MF> (939) +C4H8N2O3 · H2O + +> <MW> (939) +150.134 + +> <NAME> (939) +L-Asparagine monohydrate + +$$$$ +A0884 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (940) +SIGMA + +> <CAS_RN> (940) +70-47-3 + +> <CAT_NO> (940) +A0884 + +> <LONGNAME> (940) +L-asparagine + +> <MDL_NO> (940) +MFCD00064401 + +> <MF> (940) +C4H8N2O3 + +> <MW> (940) +132.119 + +> <NAME> (940) +L-Asparagine + +> <PURITY> (940) +98 + +$$$$ +A93100 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (941) +ALDRICH + +> <CAS_RN> (941) +56-84-8 + +> <CAT_NO> (941) +A93100 + +> <LONGNAME> (941) +(2S)-2-aminobutanedioic acid + +> <MDL_NO> (941) +MFCD00002616 + +> <MF> (941) +C4H7NO4 + +> <MW> (941) +133.104 + +> <NAME> (941) +L-Aspartic acid + +> <PURITY> (941) +98 + +$$$$ +73489 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 1 0 0 0 + -0.3100 -1.1800 0.0000 H 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (942) +ALDRICH + +> <CAS_RN> (942) +57224-50-7 + +> <CAT_NO> (942) +73489 + +> <LONGNAME> (942) +(2S)-2-amino-4,4-dimethylpentanoic acid + +> <MDL_NO> (942) +MFCD00066079 + +> <MF> (942) +C7H15NO2 + +> <MW> (942) +145.202 + +> <NAME> (942) +L-alpha-Neopentylglycine + +> <PURITY> (942) +98 + +$$$$ +W329703 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (943) +ALDRICH + +> <CAS_RN> (943) +61-90-5 + +> <CAT_NO> (943) +W329703 + +> <LONGNAME> (943) +L-leucine + +> <MDL_NO> (943) +MFCD00002617 + +> <MF> (943) +C6H13NO2 + +> <MW> (943) +131.175 + +> <NAME> (943) +L-Leucine + +> <PURITY> (943) +99 + +$$$$ +G3521 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (944) +SIGMA + +> <CAS_RN> (944) +636-65-7 + +> <CAT_NO> (944) +G3521 + +> <LONGNAME> (944) +(4S)-4,5-diamino-5-oxopentanoic acid + +> <MDL_NO> (944) +MFCD00135661 + +> <MF> (944) +C5H10N2O3 + +> <MW> (944) +144.173 + +> <NAME> (944) +L-Glutamic acid amide + +$$$$ +G3202 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (945) +ALDRICH + +> <CAS_RN> (945) +56-85-9 + +> <CAT_NO> (945) +G3202 + +> <LONGNAME> (945) +L-glutamine + +> <MDL_NO> (945) +MFCD00008044 + +> <MF> (945) +C5H10N2O3 + +> <MW> (945) +146.146 + +> <NAME> (945) +L-Glutamine + +> <PURITY> (945) +98 + +$$$$ +SMB00395 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 N 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 C 0 0 0 0 0 0 + -3.4500 5.0100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (946) +SIGMA + +> <CAS_RN> (946) +3081-61-6 + +> <CAT_NO> (946) +SMB00395 + +> <LONGNAME> (946) +(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid + +> <MDL_NO> (946) +MFCD00059653 + +> <MF> (946) +C7H14N2O3 + +> <MW> (946) +174.2 + +> <NAME> (946) +L-Theanine + +> <PURITY> (946) +98 + +$$$$ +858269 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + -2.5900 4.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (947) +ALDRICH + +> <CAS_RN> (947) +1499-55-4 + +> <CAT_NO> (947) +858269 + +> <LONGNAME> (947) +(2S)-2-amino-5-methoxy-5-oxopentanoic acid + +> <MDL_NO> (947) +MFCD00002632 + +> <MF> (947) +C6H11NO4 + +> <MW> (947) +161.158 + +> <NAME> (947) +L-Glutamic acid 5-methyl ester + +> <PURITY> (947) +99 + +$$$$ +128430 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (948) +ALDRICH + +> <CAS_RN> (948) +56-86-0 + +> <CAT_NO> (948) +128430 + +> <LONGNAME> (948) +L-glutamic acid + +> <MDL_NO> (948) +MFCD00002634 + +> <MF> (948) +C5H9NO4 + +> <MW> (948) +147.131 + +> <NAME> (948) +L-Glutamic acid + +> <PURITY> (948) +99 + +$$$$ +V113 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 1 0 0 0 + -0.3100 -2.1700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -4.0000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 +M END +> <BRAND> (949) +SIGMA + +> <CAS_RN> (949) +74046-07-4 + +> <CAT_NO> (949) +V113 + +> <LONGNAME> (949) +(4S)-4-amino-5-hexenoic acid + +> <MDL_NO> (949) +MFCD00274076 + +> <MF> (949) +C6H11NO2 + +> <MW> (949) +129.159 + +> <NAME> (949) +S(+)-gamma-Vigabatrin + +$$$$ +A7275 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 O 0 0 0 0 0 0 + -3.4600 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (950) +SIGMA + +> <CAS_RN> (950) +1118-90-7 + +> <CAT_NO> (950) +A7275 + +> <LONGNAME> (950) +(2S)-2-aminohexanedioic acid + +> <MDL_NO> (950) +MFCD00002636 + +> <MF> (950) +C6H11NO4 + +> <MW> (950) +161.158 + +> <NAME> (950) +L-2-Aminoadipic acid + +> <PURITY> (950) +98 + +$$$$ +727180 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 3.4900 0.0000 C 0 0 0 0 0 0 + 2.6100 4.4900 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (951) +ALDRICH + +> <CAS_RN> (951) +74069-74-2 + +> <CAT_NO> (951) +727180 + +> <FP> (951) +165.2 + +> <FP_UOM> (951) +°F + +> <LONGNAME> (951) +(2R)-2-nonanamine + +> <MDL_NO> (951) +MFCD03844739 + +> <MF> (951) +C9H21N + +> <MW> (951) +143.272 + +> <NAME> (951) +(R)-2-Aminononane + +> <PURITY> (951) +98.5 + +$$$$ +726893 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 3.4900 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (952) +ALDRICH + +> <CAS_RN> (952) +34566-05-7 + +> <CAT_NO> (952) +726893 + +> <FP> (952) +123.8 + +> <FP_UOM> (952) +°F + +> <LONGNAME> (952) +(2R)-2-octanamine + +> <MDL_NO> (952) +MFCD01091017 + +> <MF> (952) +C8H19N + +> <MW> (952) +129.246 + +> <NAME> (952) +(R)-2-Aminooctane + +> <PURITY> (952) +98.5 + +$$$$ +462624 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (953) +°C + +> <BRAND> (953) +ALDRICH + +> <CAS_RN> (953) +6240-90-0 + +> <CAT_NO> (953) +462624 + +> <DENSITY> (953) +0.766 + +> <FP> (953) +111.2 + +> <FP_UOM> (953) +°F + +> <LONGNAME> (953) +(2R)-2-heptanamine + +> <MAX_BP> (953) +144 + +> <MDL_NO> (953) +MFCD00066323 + +> <MF> (953) +C7H17N + +> <MIN_BP> (953) +142 + +> <MW> (953) +115.219 + +> <NAME> (953) +(R)-(-)-2-Aminoheptane + +> <PURITY> (953) +99 + +$$$$ +282677 + 10061613032D +http://www.chemnavigator.com + 12 10 0 0 1 0 0 0 0 0999 V2000 + 1.9600 -2.6000 0.0000 N 0 0 0 0 0 0 + 2.8300 -2.1000 0.0000 C 0 0 1 0 0 0 + 3.3900 -1.7800 0.0000 H 0 0 0 0 0 0 + 2.8300 -1.1000 0.0000 C 0 0 0 0 0 0 + 1.9600 -0.6000 0.0000 C 0 0 0 0 0 0 + 1.9700 0.4000 0.0000 C 0 0 0 0 0 0 + 1.1000 0.9000 0.0000 C 0 0 0 0 0 0 + 1.1000 1.9000 0.0000 N 0 0 0 0 0 0 + 3.6900 -2.6000 0.0000 C 0 0 0 0 0 0 + 4.5600 -2.1100 0.0000 O 0 0 0 0 0 0 + 3.6900 -3.6000 0.0000 O 0 0 0 0 0 0 + 5.1900 -3.0100 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (954) +ALDRICH + +> <CAS_RN> (954) +199926-21-1 + +> <CAT_NO> (954) +282677 + +> <LONGNAME> (954) +L-lysine hydrate + +> <MDL_NO> (954) +MFCD00151035 + +> <MF> (954) +C6H14N2O2 + +> <MW> (954) +164.205 + +> <NAME> (954) +L-Lysine hydrate + +> <PURITY> (954) +97 + +$$$$ +62840 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (955) +ALDRICH + +> <CAS_RN> (955) +56-87-1 + +> <CAT_NO> (955) +62840 + +> <LONGNAME> (955) +L-lysine + +> <MDL_NO> (955) +MFCD00064433 + +> <MF> (955) +C6H14N2O2 + +> <MW> (955) +146.189 + +> <NAME> (955) +L-Lysine + +> <PURITY> (955) +98 + +$$$$ +62855 + 10061613032D +http://www.chemnavigator.com + 12 10 0 0 1 0 0 0 0 0999 V2000 + 1.9600 -2.6000 0.0000 N 0 0 0 0 0 0 + 2.8300 -2.1000 0.0000 C 0 0 1 0 0 0 + 3.3900 -1.7800 0.0000 H 0 0 0 0 0 0 + 2.8300 -1.1000 0.0000 C 0 0 0 0 0 0 + 1.9600 -0.6000 0.0000 C 0 0 0 0 0 0 + 1.9700 0.4000 0.0000 C 0 0 0 0 0 0 + 1.1000 0.9000 0.0000 C 0 0 0 0 0 0 + 1.1000 1.9000 0.0000 N 0 0 0 0 0 0 + 3.6900 -2.6000 0.0000 C 0 0 0 0 0 0 + 4.5600 -2.1100 0.0000 O 0 0 0 0 0 0 + 3.6900 -3.6000 0.0000 O 0 0 0 0 0 0 + 5.1900 -3.0100 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (956) +SIAL + +> <CAS_RN> (956) +39665-12-8 + +> <CAT_NO> (956) +62855 + +> <LONGNAME> (956) +L-lysine hydrate + +> <MDL_NO> (956) +MFCD00151035 + +> <MF> (956) +C6H14N2O2 · H2O + +> <MW> (956) +164.205 + +> <NAME> (956) +L-Lysine monohydrate + +> <PURITY> (956) +98 + +$$$$ +23128 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (957) +SIAL + +> <CAS_RN> (957) +56-87-1 + +> <CAT_NO> (957) +23128 + +> <LONGNAME> (957) +L-lysine + +> <MDL_NO> (957) +MFCD00064433 + +> <MF> (957) +C6H14N2O2 + +> <MW> (957) +146.189 + +> <NAME> (957) +L-Lysine + +> <PURITY> (957) +95 + +$$$$ +L5501 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (958) +SIGMA + +> <CAS_RN> (958) +56-87-1 + +> <CAT_NO> (958) +L5501 + +> <LONGNAME> (958) +L-lysine + +> <MDL_NO> (958) +MFCD00064433 + +> <MF> (958) +C6H14N2O2 + +> <MW> (958) +146.189 + +> <NAME> (958) +L-Lysine + +> <PURITY> (958) +98 + +$$$$ +N6877 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (959) +SIGMA + +> <CAS_RN> (959) +327-57-1 + +> <CAT_NO> (959) +N6877 + +> <LONGNAME> (959) +L-norleucine + +> <MDL_NO> (959) +MFCD00064423 + +> <MF> (959) +C6H13NO2 + +> <MW> (959) +131.175 + +> <NAME> (959) +L-Norleucine + +> <PURITY> (959) +98 + +$$$$ +30192 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (960) +ALDRICH + +> <CAS_RN> (960) +70095-40-8 + +> <CAT_NO> (960) +30192 + +> <FP_UOM> (960) +°F + +> <LONGNAME> (960) +(2R)-2-hexanamine + +> <MDL_NO> (960) +MFCD00671627 + +> <MF> (960) +C6H15N + +> <MW> (960) +101.192 + +> <NAME> (960) +(R)-2-Aminohexane + +> <PURITY> (960) +97 + +$$$$ +W381918 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 N 0 0 0 0 0 0 + -2.5900 4.5100 0.0000 C 0 0 0 0 0 0 + -1.7200 5.0000 0.0000 N 0 0 0 0 0 0 + -3.4500 5.0100 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (961) +ALDRICH + +> <CAS_RN> (961) +74-79-3 + +> <CAT_NO> (961) +W381918 + +> <LONGNAME> (961) +L-arginine + +> <MDL_NO> (961) +MFCD00002635 + +> <MF> (961) +C6H14N4O2 + +> <MW> (961) +174.203 + +> <NAME> (961) +L-Arginine + +> <PURITY> (961) +99 + +$$$$ +N7627 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (962) +SIGMA + +> <CAS_RN> (962) +6600-40-4 + +> <CAT_NO> (962) +N7627 + +> <LONGNAME> (962) +L-norvaline + +> <MDL_NO> (962) +MFCD00064421 + +> <MF> (962) +C5H11NO2 + +> <MW> (962) +117.148 + +> <NAME> (962) +L-Norvaline + +$$$$ +727032 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 2.0900 0.0000 C 0 0 0 0 0 0 + -2.8700 3.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (963) +ALDRICH + +> <CAS_RN> (963) +3789-60-4 + +> <CAT_NO> (963) +727032 + +> <LONGNAME> (963) +(1S)-1-phenylbutylamine + +> <MDL_NO> (963) +MFCD08064291 + +> <MF> (963) +C10H15N + +> <MW> (963) +149.236 + +> <NAME> (963) +(S)-1-Phenylbutylamine + +> <PURITY> (963) +99 + +$$$$ +H6515 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (964) +SIGMA + +> <CAS_RN> (964) +672-15-1 + +> <CAT_NO> (964) +H6515 + +> <LONGNAME> (964) +(2S)-2-amino-4-hydroxybutanoic acid + +> <MDL_NO> (964) +MFCD00063090 + +> <MF> (964) +C4H9NO3 + +> <MW> (964) +119.12 + +> <NAME> (964) +L-Homoserine + +$$$$ +A1879 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (965) +SIGMA + +> <CAS_RN> (965) +1492-24-6 + +> <CAT_NO> (965) +A1879 + +> <LONGNAME> (965) +(2S)-2-aminobutanoic acid + +> <MDL_NO> (965) +MFCD00064415 + +> <MF> (965) +C4H9NO2 + +> <MW> (965) +103.121 + +> <NAME> (965) +L-2-Aminobutyric acid + +> <PURITY> (965) +99 + +$$$$ +670715 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (966) +ALDRICH + +> <CAS_RN> (966) +14389-77-6 + +> <CAT_NO> (966) +670715 + +> <LONGNAME> (966) +(3S)-3-aminopentanoic acid + +> <MDL_NO> (966) +MFCD08061155 + +> <MF> (966) +C5H9NO2 + +> <MW> (966) +117.148 + +> <NAME> (966) +(S)-3-Aminopentanoic acid + +> <PURITY> (966) +97.5 + +$$$$ +296643 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 +M END +> <BP_UOM> (967) +°C + +> <BRAND> (967) +ALDRICH + +> <CAS_RN> (967) +13250-12-9 + +> <CAT_NO> (967) +296643 + +> <DENSITY> (967) +0.72 + +> <FP> (967) +-2.2 + +> <FP_UOM> (967) +°F + +> <LONGNAME> (967) +(1R)-1-methylpropylamine + +> <MDL_NO> (967) +MFCD00064416 + +> <MF> (967) +C4H11N + +> <MIN_BP> (967) +63 + +> <MW> (967) +73.138 + +> <NAME> (967) +(R)-(-)-sec-Butylamine + +> <PURITY> (967) +99 + +$$$$ +51432 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (968) +ALDRICH + +> <CAS_RN> (968) +3789-59-1 + +> <CAT_NO> (968) +51432 + +> <DENSITY> (968) +0.94 + +> <FP> (968) +170.6 + +> <FP_UOM> (968) +°F + +> <LONGNAME> (968) +(1S)-1-phenylpropylamine + +> <MDL_NO> (968) +MFCD00082356 + +> <MF> (968) +C9H13N + +> <MW> (968) +135.209 + +> <NAME> (968) +(S)-(-)-alpha-Ethylbenzylamine + +> <PURITY> (968) +95 + +$$$$ +285013 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (969) +ALDRICH + +> <CAS_RN> (969) +16338-48-0 + +> <CAT_NO> (969) +285013 + +> <LONGNAME> (969) +(2S)-2-amino-4-pentenoic acid + +> <MDL_NO> (969) +MFCD00002627 + +> <MF> (969) +C5H9NO2 + +> <MW> (969) +115.132 + +> <NAME> (969) +(S)-(-)-2-Amino-4-pentenoic acid + +> <PURITY> (969) +98 + +$$$$ +P1883 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (970) +SIGMA + +> <CAS_RN> (970) +5241-58-7 + +> <CAT_NO> (970) +P1883 + +> <LONGNAME> (970) +(2S)-2-amino-3-phenylpropanamide + +> <MDL_NO> (970) +MFCD00038146 + +> <MF> (970) +C9H12N2O + +> <MW> (970) +164.207 + +> <NAME> (970) +L-Phenylalaninamide + +$$$$ +P17008 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (971) +ALDRICH + +> <CAS_RN> (971) +63-91-2 + +> <CAT_NO> (971) +P17008 + +> <LONGNAME> (971) +L-phenylalanine + +> <MDL_NO> (971) +MFCD00064227 + +> <MF> (971) +C9H11NO2 + +> <MW> (971) +165.192 + +> <NAME> (971) +L-Phenylalanine + +> <PURITY> (971) +99 + +$$$$ +81956 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 N 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (972) +ALDRICH + +> <CAS_RN> (972) +37535-49-2 + +> <CAT_NO> (972) +81956 + +> <LONGNAME> (972) +(2S)-2-amino-3-(4-pyridinyl)propanoic acid + +> <MDL_NO> (972) +MFCD01860883 + +> <MF> (972) +C8H10N2O2 + +> <MW> (972) +166.18 + +> <NAME> (972) +3-(4-Pyridyl)-L-alanine + +> <PURITY> (972) +98 + +$$$$ +94814 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 N 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (973) +ALDRICH + +> <CAS_RN> (973) +64090-98-8 + +> <CAT_NO> (973) +94814 + +> <LONGNAME> (973) +(2S)-2-amino-3-(3-pyridinyl)propanoic acid + +> <MDL_NO> (973) +MFCD00079676 + +> <MF> (973) +C8H10N2O2 + +> <MW> (973) +166.18 + +> <NAME> (973) +3-(3-Pyridyl)-L-alanine + +> <PURITY> (973) +98 + +$$$$ +71836 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1300 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6600 -2.9500 0.0000 C 0 0 0 0 0 0 + 0.2100 -2.4500 0.0000 O 0 0 0 0 0 0 + -0.6600 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (974) +ALDRICH + +> <CAS_RN> (974) +37535-51-6 + +> <CAT_NO> (974) +71836 + +> <LONGNAME> (974) +(2S)-2-amino-3-(2-pyridinyl)propanoic acid + +> <MDL_NO> (974) +MFCD00237827 + +> <MF> (974) +C8H10N2O2 + +> <MW> (974) +166.18 + +> <NAME> (974) +3-(2-Pyridyl)-L-alanine + +> <PURITY> (974) +98 + +$$$$ +G137 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 1 0 0 0 + -2.2900 2.3300 0.0000 H 0 0 0 0 0 0 + -2.5900 1.5100 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8500 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5800 3.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 5 4 1 0 + 5 6 1 6 + 5 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (975) +SIGMA + +> <CAS_RN> (975) +31137-74-3 + +> <CAT_NO> (975) +G137 + +> <LONGNAME> (975) +(2S,4R)-2-amino-4-methylpentanedioic acid + +> <MDL_NO> (975) +MFCD00937765 + +> <MF> (975) +C6H11NO4 + +> <MW> (975) +161.158 + +> <NAME> (975) +(2S,4R)-4-Methylglutamic acid + +$$$$ +76157 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 1 0 0 0 + -2.2900 2.3300 0.0000 H 0 0 0 0 0 0 + -2.5900 1.5100 0.0000 O 0 0 0 0 0 0 + -1.7200 3.0000 0.0000 C 0 0 0 0 0 0 + -0.8500 3.5000 0.0000 O 0 0 0 0 0 0 + -2.5800 3.5100 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 5 4 1 0 + 5 6 1 6 + 5 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (976) +SIGMA + +> <CAS_RN> (976) +2485-33-8 + +> <CAT_NO> (976) +76157 + +> <LONGNAME> (976) +4-amino-3,4-dideoxy-D-erythro-pentaric acid + +> <MDL_NO> (976) +MFCD00672375 + +> <MF> (976) +C5H9NO5 + +> <MW> (976) +163.13 + +> <NAME> (976) +(4R)-4-Hydroxy-L-glutamic acid + +> <PURITY> (976) +98 + +$$$$ +B6278 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 1 0 0 0 + -0.3100 -2.1700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.0100 -4.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (977) +SIGMA + +> <CAS_RN> (977) +18822-58-7 + +> <CAT_NO> (977) +B6278 + +> <LONGNAME> (977) +(2S)-2-amino-3-tert-butoxypropanoic acid + +> <MDL_NO> (977) +MFCD00066088 + +> <MF> (977) +C7H15NO3 + +> <MW> (977) +161.201 + +> <NAME> (977) +O-tert-Butyl-L-serine + +$$$$ +712876 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 2.0900 0.0000 O 0 0 0 0 0 0 + -2.8700 3.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (978) +ALDRICH + +> <CAS_RN> (978) +64715-85-1 + +> <CAT_NO> (978) +712876 + +> <LONGNAME> (978) +(1R)-2-methoxy-1-phenylethylamine + +> <MDL_NO> (978) +MFCD01862274 + +> <MF> (978) +C9H13NO + +> <MW> (978) +151.208 + +> <NAME> (978) +(R)-(-)-2-Methoxy-1-phenylethylamine + +> <PURITY> (978) +95 + +$$$$ +54763 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (979) +SIAL + +> <CAS_RN> (979) +56-45-1 + +> <CAT_NO> (979) +54763 + +> <LONGNAME> (979) +L-serine + +> <MDL_NO> (979) +MFCD00064224 + +> <MF> (979) +C3H7NO3 + +> <MW> (979) +105.093 + +> <NAME> (979) +L-Serine + +$$$$ +526231 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 8 1 0 + 6 9 1 0 +M END +> <BP_UOM> (980) +°C + +> <BRAND> (980) +ALDRICH + +> <CAS_RN> (980) +112245-09-7 + +> <CAT_NO> (980) +526231 + +> <DENSITY> (980) +0.9 + +> <FP> (980) +194 + +> <FP_UOM> (980) +°F + +> <LONGNAME> (980) +(2R)-2-amino-3,3-dimethyl-1-butanol + +> <MDL_NO> (980) +MFCD01076574 + +> <MF> (980) +C6H15NO + +> <MIN_BP> (980) +70 + +> <MW> (980) +117.191 + +> <NAME> (980) +(R)-(-)-tert-Leucinol + +> <PURITY> (980) +98 + +$$$$ +284483 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BRAND> (981) +ALDRICH + +> <CAS_RN> (981) +4276-09-9 + +> <CAT_NO> (981) +284483 + +> <FP> (981) +172.4 + +> <FP_UOM> (981) +°F + +> <LONGNAME> (981) +(2R)-2-amino-3-methyl-1-butanol + +> <MDL_NO> (981) +MFCD00064297 + +> <MF> (981) +C5H13NO + +> <MW> (981) +103.164 + +> <NAME> (981) +(R)-(-)-2-Amino-3-methyl-1-butanol + +> <PURITY> (981) +98 + +$$$$ +03694 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (982) +SIAL + +> <CAS_RN> (982) +16504-56-6 + +> <CAT_NO> (982) +03694 + +> <LONGNAME> (982) +(3R)-3-amino-4-hydroxybutanoic acid + +> <MDL_NO> (982) +MFCD00270242 + +> <MF> (982) +C4H9NO3 + +> <MW> (982) +119.12 + +> <NAME> (982) +L-beta-Homoserine + +> <PURITY> (982) +98 + +$$$$ +298417 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 +M END +> <BP_UOM> (983) +°C + +> <BRAND> (983) +ALDRICH + +> <CAS_RN> (983) +53448-09-2 + +> <CAT_NO> (983) +298417 + +> <DENSITY> (983) +0.917 + +> <FP> (983) +194 + +> <FP_UOM> (983) +°F + +> <LONGNAME> (983) +(2R)-2-amino-4-methyl-1-pentanol + +> <MAX_BP> (983) +200 + +> <MDL_NO> (983) +MFCD00004734 + +> <MF> (983) +C6H15NO + +> <MIN_BP> (983) +198 + +> <MW> (983) +117.191 + +> <NAME> (983) +(R)-(-)-Leucinol + +> <PURITY> (983) +98 + +$$$$ +534552 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (984) +°C + +> <BRAND> (984) +ALDRICH + +> <CAS_RN> (984) +80696-28-2 + +> <CAT_NO> (984) +534552 + +> <FP> (984) +210.2 + +> <FP_UOM> (984) +°F + +> <LONGNAME> (984) +(2R)-2-amino-1-hexanol + +> <MAX_BP> (984) +218 + +> <MDL_NO> (984) +MFCD02683227 + +> <MF> (984) +C6H15NO + +> <MIN_BP> (984) +216 + +> <MW> (984) +117.191 + +> <NAME> (984) +(R)-(-)-2-Amino-1-hexanol + +> <PURITY> (984) +97 + +$$$$ +534579 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (985) +ALDRICH + +> <CAS_RN> (985) +80696-30-6 + +> <CAT_NO> (985) +534579 + +> <FP> (985) +204.8 + +> <FP_UOM> (985) +°F + +> <LONGNAME> (985) +(2R)-2-amino-1-pentanol + +> <MDL_NO> (985) +MFCD02683228 + +> <MF> (985) +C5H13NO + +> <MW> (985) +103.164 + +> <NAME> (985) +(R)-(-)-2-Amino-1-pentanol + +> <PURITY> (985) +97 + +$$$$ +307084 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 +M END +> <BP_UOM> (986) +°C + +> <BRAND> (986) +ALDRICH + +> <CAS_RN> (986) +5856-63-3 + +> <CAT_NO> (986) +307084 + +> <DENSITY> (986) +0.943 + +> <LONGNAME> (986) +(2R)-2-amino-1-butanol + +> <MAX_BP> (986) +174 + +> <MDL_NO> (986) +MFCD00064419 + +> <MF> (986) +C4H11NO + +> <MIN_BP> (986) +172 + +> <MW> (986) +89.1374 + +> <NAME> (986) +(R)-(-)-2-Amino-1-butanol + +> <PURITY> (986) +98 + +$$$$ +284491 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.2300 2.0400 0.0000 N 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 C 0 0 1 0 0 0 + -0.8000 2.8700 0.0000 H 0 0 0 0 0 0 + -1.3600 3.5400 0.0000 C 0 0 0 0 0 0 + -2.2200 4.0400 0.0000 O 0 0 0 0 0 0 + -0.4900 2.0400 0.0000 C 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (987) +ALDRICH + +> <CAS_RN> (987) +5267-64-1 + +> <CAT_NO> (987) +284491 + +> <LONGNAME> (987) +(2R)-2-amino-3-phenyl-1-propanol + +> <MDL_NO> (987) +MFCD00064298 + +> <MF> (987) +C9H13NO + +> <MW> (987) +151.208 + +> <NAME> (987) +(R)-(+)-2-Amino-3-phenyl-1-propanol + +> <PURITY> (987) +98 + +$$$$ +297682 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 +M END +> <BP_UOM> (988) +°C + +> <BRAND> (988) +ALDRICH + +> <CAS_RN> (988) +35320-23-1 + +> <CAT_NO> (988) +297682 + +> <DENSITY> (988) +0.963 + +> <FP> (988) +181.4 + +> <FP_UOM> (988) +°F + +> <LONGNAME> (988) +(2R)-2-amino-1-propanol + +> <MAX_BP> (988) +168 + +> <MDL_NO> (988) +MFCD00064413 + +> <MF> (988) +C3H9NO + +> <MIN_BP> (988) +166 + +> <MW> (988) +75.1106 + +> <NAME> (988) +(R)-(-)-2-Amino-1-propanol + +> <PURITY> (988) +98 + +$$$$ +190357 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 2.0900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (989) +ALDRICH + +> <CAS_RN> (989) +56613-80-0 + +> <CAT_NO> (989) +190357 + +> <LONGNAME> (989) +(2R)-2-amino-2-phenylethanol + +> <MDL_NO> (989) +MFCD00008062 + +> <MF> (989) +C8H11NO + +> <MW> (989) +137.181 + +> <NAME> (989) +(R)-(-)-2-Phenylglycinol + +> <PURITY> (989) +98 + +$$$$ +856878 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 O 0 0 0 0 0 0 + -0.0100 -3.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (990) +ALDRICH + +> <CAS_RN> (990) +687-69-4 + +> <CAT_NO> (990) +856878 + +> <LONGNAME> (990) +{[(2S)-2-aminopropanoyl]amino}acetic acid + +> <MDL_NO> (990) +MFCD00065107 + +> <MF> (990) +C5H10N2O3 + +> <MW> (990) +146.146 + +> <NAME> (990) +Ala-Gly + +$$$$ +A26802 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (991) +ALDRICH + +> <CAS_RN> (991) +56-41-7 + +> <CAT_NO> (991) +A26802 + +> <LONGNAME> (991) +L-alanine + +> <MDL_NO> (991) +MFCD00064410 + +> <MF> (991) +C3H7NO2 + +> <MW> (991) +89.0941 + +> <NAME> (991) +L-Alanine + +> <PURITY> (991) +99 + +$$$$ +727148 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 -1.4200 0.0000 O 0 0 0 0 0 0 + -2.0000 -2.4200 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (992) +ALDRICH + +> <CAS_RN> (992) +68285-24-5 + +> <CAT_NO> (992) +727148 + +> <LONGNAME> (992) +(1S)-1-(2-methoxyphenyl)ethylamine + +> <MDL_NO> (992) +MFCD00671658 + +> <MF> (992) +C9H13NO + +> <MW> (992) +151.208 + +> <NAME> (992) +(S)-2-Methoxy-alpha-methylbenzylamine + +> <PURITY> (992) +98.5 + +$$$$ +727199 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2900 -2.4100 0.0000 O 0 0 0 0 0 0 + 0.5700 -2.9100 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (993) +ALDRICH + +> <CAS_RN> (993) +82796-69-8 + +> <CAT_NO> (993) +727199 + +> <FP> (993) +237.2 + +> <FP_UOM> (993) +°F + +> <LONGNAME> (993) +(1S)-1-(3-methoxyphenyl)ethylamine + +> <MDL_NO> (993) +MFCD00671656 + +> <MF> (993) +C9H13NO + +> <MW> (993) +151.208 + +> <NAME> (993) +(S)-3-Methoxy-alpha-methylbenzylamine + +> <PURITY> (993) +99 + +$$$$ +405256 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BP_UOM> (994) +°C + +> <BRAND> (994) +ALDRICH + +> <CAS_RN> (994) +27298-98-2 + +> <CAT_NO> (994) +405256 + +> <DENSITY> (994) +0.919 + +> <FP> (994) +179.6 + +> <FP_UOM> (994) +°F + +> <LONGNAME> (994) +(1S)-1-(4-methylphenyl)ethylamine + +> <MDL_NO> (994) +MFCD00145246 + +> <MF> (994) +C9H13N + +> <MIN_BP> (994) +205 + +> <MW> (994) +135.209 + +> <NAME> (994) +(S)-(-)-alpha,4-Dimethylbenzylamine + +> <PURITY> (994) +98 + +$$$$ +726656 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + 1.4600 -2.4000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 11 12 1 0 +M END +> <BRAND> (995) +ALDRICH + +> <CAS_RN> (995) +41851-59-6 + +> <CAT_NO> (995) +726656 + +> <DENSITY> (995) +1.024 + +> <LONGNAME> (995) +(1S)-1-(4-methoxyphenyl)ethylamine + +> <MDL_NO> (995) +MFCD00671660 + +> <MF> (995) +C9H13NO + +> <MW> (995) +151.208 + +> <NAME> (995) +(S)-(-)-4-Methoxy-alpha-methylbenzylamine + +> <PURITY> (995) +99 + +$$$$ +115568 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 1 0 0 0 + -1.4500 0.9100 0.0000 H 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BP_UOM> (996) +°C + +> <BRAND> (996) +ALDRICH + +> <CAS_RN> (996) +2627-86-3 + +> <CAT_NO> (996) +115568 + +> <DENSITY> (996) +0.94 + +> <FP> (996) +158 + +> <FP_UOM> (996) +°F + +> <LONGNAME> (996) +(1S)-1-phenylethanamine + +> <MDL_NO> (996) +MFCD00064406 + +> <MF> (996) +C8H11N + +> <MIN_BP> (996) +187 + +> <MW> (996) +121.182 + +> <NAME> (996) +(S)-(-)-alpha-Methylbenzylamine + +> <PURITY> (996) +98 + +$$$$ +70942 + 10061613032D +http://www.chemnavigator.com + 14 15 0 0 1 0 0 0 0 0999 V2000 + -4.6000 0.0900 0.0000 N 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 1 0 0 0 + -3.1700 0.9100 0.0000 H 0 0 0 0 0 0 + -3.7300 1.5900 0.0000 C 0 0 0 0 0 0 + -2.8700 0.0900 0.0000 C 0 0 0 0 0 0 + -2.0000 0.5800 0.0000 C 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9100 0.0000 C 0 0 0 0 0 0 + -2.0200 -1.4100 0.0000 C 0 0 0 0 0 0 + -2.8800 -0.9100 0.0000 C 0 0 0 0 0 0 + -0.2900 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 14 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 +M END +> <BRAND> (997) +ALDRICH + +> <CAS_RN> (997) +3082-62-0 + +> <CAT_NO> (997) +70942 + +> <FP> (997) +212 + +> <FP_UOM> (997) +°F + +> <LONGNAME> (997) +(1S)-1-(2-naphthyl)ethylamine + +> <MDL_NO> (997) +MFCD00085366 + +> <MF> (997) +C12H13N + +> <MW> (997) +171.242 + +> <NAME> (997) +(S)-(-)-1-(2-Naphthyl)ethylamine + +> <PURITY> (997) +99 + +$$$$ +237450 + 10061613032D +http://www.chemnavigator.com + 14 15 0 0 1 0 0 0 0 0999 V2000 + -3.2200 -1.4600 0.0000 N 0 0 0 0 0 0 + -2.3600 -0.9600 0.0000 C 0 0 1 0 0 0 + -1.7900 -0.6300 0.0000 H 0 0 0 0 0 0 + -2.3500 0.0400 0.0000 C 0 0 0 0 0 0 + -1.4900 -1.4600 0.0000 C 0 0 0 0 0 0 + -0.6400 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2300 -1.4500 0.0000 C 0 0 0 0 0 0 + 0.2400 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6200 -2.9500 0.0000 C 0 0 0 0 0 0 + -1.4800 -2.4600 0.0000 C 0 0 0 0 0 0 + 1.0900 -0.9400 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0600 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 14 1 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 +M END +> <BP_UOM> (998) +°C + +> <BRAND> (998) +ALDRICH + +> <CAS_RN> (998) +10420-89-0 + +> <CAT_NO> (998) +237450 + +> <DENSITY> (998) +1.067 + +> <LONGNAME> (998) +(1S)-1-(1-naphthyl)ethanamine + +> <MDL_NO> (998) +MFCD00064179 + +> <MF> (998) +C12H13N + +> <MIN_BP> (998) +153 + +> <MW> (998) +171.242 + +> <NAME> (998) +(S)-(-)-1-(1-Naphthyl)ethylamine + +> <PURITY> (998) +99 + +$$$$ +C195 + 10061613032D +http://www.chemnavigator.com + 14 14 0 0 1 0 0 0 0 0999 V2000 + -2.1800 -2.6300 0.0000 N 0 0 0 0 0 0 + -1.3100 -2.1300 0.0000 C 0 0 1 0 0 0 + -0.7500 -1.8100 0.0000 H 0 0 0 0 0 0 + -1.3100 -1.1300 0.0000 C 0 0 1 0 0 0 + -1.3100 -0.4800 0.0000 H 0 0 0 0 0 0 + -0.9800 -0.1900 0.0000 C 0 0 2 0 0 0 + -0.7700 0.4300 0.0000 H 0 0 0 0 0 0 + -1.6400 0.5700 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.3300 0.9400 0.0000 O 0 0 0 0 0 0 + 0.6500 -0.7600 0.0000 O 0 0 0 0 0 0 + -0.4500 -2.6300 0.0000 C 0 0 0 0 0 0 + 0.4200 -2.1300 0.0000 O 0 0 0 0 0 0 + -0.4500 -3.6300 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 12 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 1 1 + 6 8 1 0 + 6 9 1 0 + 9 10 2 0 + 9 11 1 0 + 12 13 2 0 + 12 14 1 0 +M END +> <BRAND> (999) +ALDRICH + +> <CAS_RN> (999) +117857-95-1 + +> <CAT_NO> (999) +C195 + +> <LONGNAME> (999) +(1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropanecarboxylic acid + +> <MDL_NO> (999) +MFCD00210186 + +> <MF> (999) +C6H9NO4 + +> <MW> (999) +159.142 + +> <NAME> (999) +(2S,3R,4S)-alpha-(Carboxycyclopropyl)glycine + +$$$$ +56160 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 1 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.4900 1.9600 0.0000 O 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (1000) +ALDRICH + +> <CAS_RN> (1000) +32462-30-9 + +> <CAT_NO> (1000) +56160 + +> <LONGNAME> (1000) +(2S)-amino(4-hydroxyphenyl)ethanoic acid + +> <MDL_NO> (1000) +MFCD00065932 + +> <MF> (1000) +C8H9NO3 + +> <MW> (1000) +167.164 + +> <NAME> (1000) +4-Hydroxy-L-phenylglycine + +> <PURITY> (1000) +99 + +$$$$ +237647 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 1 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 + 1.3600 -3.5400 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1001) +ALDRICH + +> <CAS_RN> (1001) +2935-35-5 + +> <CAT_NO> (1001) +237647 + +> <LONGNAME> (1001) +(2S)-amino(phenyl)ethanoic acid + +> <MDL_NO> (1001) +MFCD00064403 + +> <MF> (1001) +C8H9NO2 + +> <MW> (1001) +151.165 + +> <NAME> (1001) +L-(+)-alpha-Phenylglycine + +> <PURITY> (1001) +99 + +$$$$ +712051 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1002) +ALDRICH + +> <CAS_RN> (1002) +49606-99-7 + +> <CAT_NO> (1002) +712051 + +> <LONGNAME> (1002) +(2S)-amino(cyclopropyl)ethanoic acid + +> <MDL_NO> (1002) +MFCD06659116 + +> <MF> (1002) +C5H9NO2 + +> <MW> (1002) +115.132 + +> <NAME> (1002) +L-alpha-Cyclopropylglycine + +> <PURITY> (1002) +95 + +$$$$ +727261 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 -0.6800 0.0000 H 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 4 6 1 0 + 5 6 1 0 +M END +> <BRAND> (1003) +ALDRICH + +> <CAS_RN> (1003) +6240-96-6 + +> <CAT_NO> (1003) +727261 + +> <FP_UOM> (1003) +°F + +> <LONGNAME> (1003) +(1R)-1-cyclopropylethylamine + +> <MDL_NO> (1003) +MFCD08064288 + +> <MF> (1003) +C5H11N + +> <MW> (1003) +85.149 + +> <NAME> (1003) +(R)-1-Cyclopropylethylamine + +> <PURITY> (1003) +98.5 + +$$$$ +336505 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 1 0 0 0 + 1.0600 -1.7100 0.0000 H 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1004) +°C + +> <BRAND> (1004) +ALDRICH + +> <CAS_RN> (1004) +5913-13-3 + +> <CAT_NO> (1004) +336505 + +> <DENSITY> (1004) +0.866 + +> <FP> (1004) +125.6 + +> <FP_UOM> (1004) +°F + +> <LONGNAME> (1004) +(1R)-1-cyclohexylethylamine + +> <MAX_BP> (1004) +178 + +> <MDL_NO> (1004) +MFCD00043338 + +> <MF> (1004) +C8H17N + +> <MIN_BP> (1004) +177 + +> <MW> (1004) +127.23 + +> <NAME> (1004) +(R)-(-)-1-Cyclohexylethylamine + +> <PURITY> (1004) +98 + +$$$$ +49549 + 10061613032D +http://www.chemnavigator.com + 12 11 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 10 1 0 + 4 5 1 1 + 4 6 1 0 + 4 9 1 0 + 6 7 1 0 + 6 8 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1005) +SIGMA + +> <CAS_RN> (1005) +781658-23-9 + +> <CAT_NO> (1005) +49549 + +> <FP> (1005) +296.6 + +> <FP_UOM> (1005) +°F + +> <LONGNAME> (1005) +2-amino-2,3,5-trideoxy-3-methyl-L-erythro-pentonic acid + +> <MDL_NO> (1005) +MFCD06799350 + +> <MF> (1005) +C6H13NO3 + +> <MW> (1005) +147.174 + +> <NAME> (1005) +4-Hydroxy-L-isoleucine + +> <PURITY> (1005) +98 + +$$$$ +151718 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1006) +ALDRICH + +> <CAS_RN> (1006) +73-32-5 + +> <CAT_NO> (1006) +151718 + +> <LONGNAME> (1006) +L-isoleucine + +> <MDL_NO> (1006) +MFCD00064222 + +> <MF> (1006) +C6H13NO2 + +> <MW> (1006) +131.175 + +> <NAME> (1006) +L-Isoleucine + +> <PURITY> (1006) +99 + +$$$$ +190527 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 + 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 + 9 10 1 0 +M END +> <BP_UOM> (1007) +°C + +> <BRAND> (1007) +ALDRICH + +> <CAS_RN> (1007) +24629-25-2 + +> <CAT_NO> (1007) +190527 + +> <FP> (1007) +212 + +> <FP_UOM> (1007) +°F + +> <LONGNAME> (1007) +(2S,3S)-2-amino-3-methyl-1-pentanol + +> <MDL_NO> (1007) +MFCD00004731 + +> <MF> (1007) +C6H15NO + +> <MIN_BP> (1007) +97 + +> <MW> (1007) +117.191 + +> <NAME> (1007) +(S)-(+)-Isoleucinol + +> <PURITY> (1007) +97 + +$$$$ +50118 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 1 0 0 0 + -2.2900 2.3300 0.0000 H 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 O 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 11 1 0 + 4 5 1 1 + 4 6 1 0 + 4 10 1 0 + 6 7 1 6 + 6 8 1 0 + 6 9 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (1008) +SIGMA + +> <CAS_RN> (1008) +55399-93-4 + +> <CAT_NO> (1008) +50118 + +> <FP> (1008) +296.6 + +> <FP_UOM> (1008) +°F + +> <LONGNAME> (1008) +(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid + +> <MDL_NO> (1008) +MFCD07357252 + +> <MF> (1008) +C6H13NO3 + +> <MW> (1008) +147.174 + +> <NAME> (1008) +(4S)-4-Hydroxy-L-isoleucine + +> <PURITY> (1008) +98 + +$$$$ +M1630 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1009) +SIGMA + +> <CAS_RN> (1009) +4144-02-9 + +> <CAT_NO> (1009) +M1630 + +> <LONGNAME> (1009) +(2S,3R)-2-amino-3-methoxybutanoic acid + +> <MDL_NO> (1009) +MFCD00037767 + +> <MF> (1009) +C5H11NO3 + +> <MW> (1009) +133.147 + +> <NAME> (1009) +O-Methyl-L-threonine + +$$$$ +61506 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1010) +SIAL + +> <CAS_RN> (1010) +72-19-5 + +> <CAT_NO> (1010) +61506 + +> <LONGNAME> (1010) +(2S,3R)-2-amino-3-hydroxybutanoic acid + +> <MDL_NO> (1010) +MFCD00064270 + +> <MF> (1010) +C4H9NO3 + +> <MW> (1010) +119.12 + +> <NAME> (1010) +L-Threonine + +$$$$ +03767 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 1.0100 0.0000 N 0 0 0 0 0 0 + -0.8700 1.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 C 0 0 2 0 0 0 + -0.8600 3.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 3.0100 0.0000 O 0 0 0 0 0 0 + 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1011) +SIAL + +> <CAS_RN> (1011) +192003-00-2 + +> <CAT_NO> (1011) +03767 + +> <LONGNAME> (1011) +3-amino-2,3,5-trideoxy-D-threo-pentonic acid + +> <MDL_NO> (1011) +MFCD10567448 + +> <MF> (1011) +C5H11NO3 + +> <MW> (1011) +133.147 + +> <NAME> (1011) +L-beta-Homothreonine + +> <PURITY> (1011) +98 + +$$$$ +469963 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 + 0.5600 0.3200 0.0000 H 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 + 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 8 9 1 0 +M END +> <BRAND> (1012) +ALDRICH + +> <CAS_RN> (1012) +3228-51-1 + +> <CAT_NO> (1012) +469963 + +> <LONGNAME> (1012) +(2R,3R)-2-amino-1,3-butanediol + +> <MDL_NO> (1012) +MFCD00191173 + +> <MF> (1012) +C4H11NO2 + +> <MW> (1012) +105.137 + +> <NAME> (1012) +L-Threoninol + +> <PURITY> (1012) +97 + +$$$$ +248886 + 10061613032D +http://www.chemnavigator.com + 14 14 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1200 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6500 -2.9500 0.0000 C 0 0 0 0 0 0 + -0.6500 -3.9500 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 13 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 13 14 1 0 +M END +> <BRAND> (1013) +ALDRICH + +> <CAS_RN> (1013) +46032-98-8 + +> <CAT_NO> (1013) +248886 + +> <LONGNAME> (1013) +(1R,2R)-2-amino-1-phenyl-1,3-propanediol + +> <MDL_NO> (1013) +MFCD00069617 + +> <MF> (1013) +C9H13NO2 + +> <MW> (1013) +167.208 + +> <NAME> (1013) +(1R,2R)-(-)-2-Amino-1-phenyl-1,3-propanediol + +> <PURITY> (1013) +98 + +$$$$ +670561 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1200 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 2 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6500 -2.9500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 13 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (1014) +ALDRICH + +> <CAS_RN> (1014) +37577-07-4 + +> <CAT_NO> (1014) +670561 + +> <LONGNAME> (1014) +(1R,2R)-2-amino-1-phenyl-1-propanol + +> <MDL_NO> (1014) +MFCD01711267 + +> <MF> (1014) +C9H13NO + +> <MW> (1014) +151.208 + +> <NAME> (1014) +(1R,2R)-(-)-Norpseudoephedrine + +> <PURITY> (1014) +98 + +$$$$ +I8754 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 1 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 9 1 0 + 4 5 1 6 + 4 6 1 0 + 4 8 1 0 + 6 7 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1015) +SIGMA + +> <CAS_RN> (1015) +1509-34-8 + +> <CAT_NO> (1015) +I8754 + +> <LONGNAME> (1015) +(2S,3R)-2-amino-3-methylpentanoic acid + +> <MDL_NO> (1015) +MFCD00066446 + +> <MF> (1015) +C6H13NO2 + +> <MW> (1015) +131.175 + +> <NAME> (1015) +L-allo-Isoleucine + +$$$$ +210269 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -0.3000 0.8300 0.0000 H 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 1 0 0 0 + -0.8600 2.1500 0.0000 H 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 8 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1016) +ALDRICH + +> <CAS_RN> (1016) +28954-12-3 + +> <CAT_NO> (1016) +210269 + +> <LONGNAME> (1016) +L-threonine + +> <MDL_NO> (1016) +MFCD00064268 + +> <MF> (1016) +C4H9NO3 + +> <MW> (1016) +119.12 + +> <NAME> (1016) +L-allo-Threonine + +> <PURITY> (1016) +99 + +$$$$ +317500 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 1 0 0 0 + -0.9600 -2.1200 0.0000 H 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 1 0 0 0 + -1.5200 -0.8000 0.0000 H 0 0 0 0 0 0 + -2.3800 -0.9500 0.0000 O 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -0.6500 -2.9500 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 2 3 1 6 + 2 4 1 0 + 2 13 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (1017) +ALDRICH + +> <CAS_RN> (1017) +37577-28-9 + +> <CAT_NO> (1017) +317500 + +> <FP> (1017) +235.4 + +> <FP_UOM> (1017) +°F + +> <LONGNAME> (1017) +(1S,2R)-2-amino-1-phenyl-1-propanol + +> <MDL_NO> (1017) +MFCD00064411 + +> <MF> (1017) +C9H13NO + +> <MW> (1017) +151.208 + +> <NAME> (1017) +(1S,2R)-(+)-Norephedrine + +> <PURITY> (1017) +98 + +$$$$ +53828 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + -4.4500 -3.1300 0.0000 N 0 0 0 0 0 0 + -3.4500 -3.1300 0.0000 C 0 0 0 0 0 0 + -2.9500 -2.2700 0.0000 N 0 0 0 0 0 0 + -3.4500 -1.4000 0.0000 C 0 0 0 0 0 0 + -4.4400 -1.4000 0.0000 N 0 0 0 0 0 0 + -4.9500 -2.2700 0.0000 C 0 0 0 0 0 0 + -5.9500 -2.2700 0.0000 O 0 0 0 0 0 0 + -2.9500 -0.5400 0.0000 O 0 0 0 0 0 0 + -2.9400 -4.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1018) +ALDRICH + +> <CAS_RN> (1018) +18836-29-8 + +> <CAT_NO> (1018) +53828 + +> <LONGNAME> (1018) +1,3,5-triazine-2,4,6-triol compound with hydrazine (1:1) + +> <MDL_NO> (1018) +MFCD00043299 + +> <MF> (1018) +C3H7N5O3 + +> <MW> (1018) +161.12 + +> <NAME> (1018) +Hydrazine cyanurate + +> <PURITY> (1018) +99 + +$$$$ +15622 + 10061613032D +http://www.chemnavigator.com + 3 1 0 0 0 0 0 0 0 0999 V2000 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 +M END +> <BRAND> (1019) +FLUKA + +> <CAS_RN> (1019) +10217-52-4 + +> <CAT_NO> (1019) +15622 + +> <FP> (1019) +212 + +> <FP_UOM> (1019) +°F + +> <LONGNAME> (1019) +hydrazine hydrate + +> <MDL_NO> (1019) +MFCD00149931 + +> <MF> (1019) +H4N2 · H2O + +> <MW> (1019) +50.0604 + +> <NAME> (1019) +Hydrazine hydrate solution + +> <PURITY> (1019) +24 + +$$$$ +215155 + 10061613032D +http://www.chemnavigator.com + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 +M END +> <BP_UOM> (1020) +°C + +> <BRAND> (1020) +SIAL + +> <CAS_RN> (1020) +302-01-2 + +> <CAT_NO> (1020) +215155 + +> <DENSITY> (1020) +1.021 + +> <FP> (1020) +125.6 + +> <FP_UOM> (1020) +°F + +> <LONGNAME> (1020) +hydrazine + +> <MDL_NO> (1020) +MFCD00011417 + +> <MF> (1020) +H4N2 + +> <MIN_BP> (1020) +113.5 + +> <MW> (1020) +32.0452 + +> <NAME> (1020) +Hydrazine + +> <PURITY> (1020) +98 + +$$$$ +259748 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -3.3200 -1.9100 0.0000 C 0 0 0 0 0 0 + -3.3200 -2.9100 0.0000 O 0 0 0 0 0 0 + -4.1800 -1.4000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1021) +ALDRICH + +> <CAS_RN> (1021) +7335-65-1 + +> <CAT_NO> (1021) +259748 + +> <LONGNAME> (1021) +hydrazine acetate + +> <MDL_NO> (1021) +MFCD00013141 + +> <MF> (1021) +C2H8N2O2 + +> <MW> (1021) +92.0977 + +> <NAME> (1021) +Hydrazine acetate + +> <PURITY> (1021) +97 + +$$$$ +309400 + 10061613032D +http://www.chemnavigator.com + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 +M END +> <BRAND> (1022) +ALDRICH + +> <CAS_RN> (1022) +302-01-2 + +> <CAT_NO> (1022) +309400 + +> <LONGNAME> (1022) +hydrazine + +> <MDL_NO> (1022) +MFCD00011417 + +> <MF> (1022) +H4N2 + +> <MW> (1022) +32.0452 + +> <NAME> (1022) +Hydrazine solution + +$$$$ +480894 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 O 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9100 0.0000 O 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1023) +°C + +> <BRAND> (1023) +ALDRICH + +> <CAS_RN> (1023) +6723-30-4 + +> <CAT_NO> (1023) +480894 + +> <FP> (1023) +179.6 + +> <FP_UOM> (1023) +°F + +> <LONGNAME> (1023) +O-tetrahydro-2H-pyran-2-ylhydroxylamine + +> <MDL_NO> (1023) +MFCD01321374 + +> <MF> (1023) +C5H11NO2 + +> <MIN_BP> (1023) +81 + +> <MW> (1023) +117.148 + +> <NAME> (1023) +O-(Tetrahydro-2H-pyran-2-yl)hydroxylamine + +> <PURITY> (1023) +96 + +$$$$ +438227 + 10061613032D +http://www.chemnavigator.com + 2 1 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 +M END +> <BRAND> (1024) +ALDRICH + +> <CAS_RN> (1024) +7803-49-8 + +> <CAT_NO> (1024) +438227 + +> <LONGNAME> (1024) +hydroxylamine + +> <MDL_NO> (1024) +MFCD00044522 + +> <MF> (1024) +H3NO + +> <MW> (1024) +33.0299 + +> <NAME> (1024) +Hydroxylamine solution + +$$$$ +D2141 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -0.0100 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.8800 -2.4900 0.0000 C 0 0 0 0 0 0 + -0.8900 -3.5000 0.0000 O 0 0 0 0 0 0 + -1.7500 -1.9900 0.0000 C 0 0 0 0 0 0 + -2.6100 -2.4900 0.0000 C 0 0 0 0 0 0 + -3.4800 -1.9900 0.0000 C 0 0 2 0 0 0 + -4.0400 -1.6600 0.0000 H 0 0 0 0 0 0 + -4.3400 -2.4900 0.0000 N 0 0 0 0 0 0 + -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 + -2.6100 -0.4900 0.0000 O 0 0 0 0 0 0 + -4.3400 -0.4900 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 8 7 1 0 + 8 9 1 1 + 8 10 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 1 0 +M CHG 2 1 1 2 -1 +M END +> <BRAND> (1025) +SIGMA + +> <CAS_RN> (1025) +157-03-9 + +> <CAT_NO> (1025) +D2141 + +> <LONGNAME> (1025) +(2S)-2-amino-6-diazo-5-oxohexanoic acid + +> <MDL_NO> (1025) +MFCD00037218 + +> <MF> (1025) +C6H9N3O3 + +> <MW> (1025) +171.156 + +> <NAME> (1025) +6-Diazo-5-oxo-L-norleucine + +$$$$ +A1164 + 10061613032D +http://www.chemnavigator.com + 13 12 0 0 1 0 0 0 0 0999 V2000 + -0.0100 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.8800 -2.4900 0.0000 C 0 0 0 0 0 0 + -0.8900 -3.5000 0.0000 O 0 0 0 0 0 0 + -1.7500 -1.9900 0.0000 O 0 0 0 0 0 0 + -2.6100 -2.4900 0.0000 C 0 0 0 0 0 0 + -3.4800 -1.9900 0.0000 C 0 0 2 0 0 0 + -4.0400 -1.6600 0.0000 H 0 0 0 0 0 0 + -4.3400 -2.4900 0.0000 N 0 0 0 0 0 0 + -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 + -2.6100 -0.4900 0.0000 O 0 0 0 0 0 0 + -4.3400 -0.4900 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 8 7 1 0 + 8 9 1 1 + 8 10 1 0 + 8 11 1 0 + 11 12 2 0 + 11 13 1 0 +M CHG 2 1 1 2 -1 +M END +> <BRAND> (1026) +SIGMA + +> <CAS_RN> (1026) +115-02-6 + +> <CAT_NO> (1026) +A1164 + +> <LONGNAME> (1026) +(2S)-2-amino-3-[(diazoacetyl)oxy]propanoic acid + +> <MDL_NO> (1026) +MFCD00036802 + +> <MF> (1026) +C5H7N3O4 + +> <MW> (1026) +173.128 + +> <NAME> (1026) +Azaserine + +$$$$ +762016 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 + -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 + -5.2000 -0.9900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M CHG 2 1 1 2 -1 +M END +> <BRAND> (1027) +ALDRICH + +> <CAS_RN> (1027) +88192-19-2 + +> <CAT_NO> (1027) +762016 + +> <FP> (1027) +140 + +> <FP_UOM> (1027) +°F + +> <LONGNAME> (1027) +3-azidopropan-1-amine + +> <MDL_NO> (1027) +MFCD11046568 + +> <MF> (1027) +C3H8N4 + +> <MW> (1027) +100.123 + +> <NAME> (1027) +3-Azido-1-propanamine + +> <PURITY> (1027) +90 + +$$$$ +N17351 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.0100 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5100 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7200 -2.0100 0.0000 N 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.4900 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M CHG 2 1 1 7 -1 +M END +> <BRAND> (1028) +ALDRICH + +> <CAS_RN> (1028) +556-88-7 + +> <CAT_NO> (1028) +N17351 + +> <LONGNAME> (1028) +2-oxohydrazinecarboximidamide 2-oxide + +> <MDL_NO> (1028) +MFCD00007039 + +> <MF> (1028) +CH4N4O2 + +> <MW> (1028) +104.068 + +> <NAME> (1028) +Nitroguanidine + +$$$$ +191426 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.4700 2.0400 0.0000 N 0 0 0 0 0 0 + -1.3300 2.5600 0.0000 O 0 0 0 0 0 0 + 0.4000 2.5300 0.0000 O 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4400 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2200 1.0500 0.0000 C 0 0 0 0 0 0 + -2.2200 2.0500 0.0000 O 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M CHG 2 1 1 3 -1 +M END +> <BP_UOM> (1029) +°C + +> <BRAND> (1029) +ALDRICH + +> <CAS_RN> (1029) +610-15-1 + +> <CAT_NO> (1029) +191426 + +> <LONGNAME> (1029) +2-nitrobenzamide + +> <MDL_NO> (1029) +MFCD00007976 + +> <MF> (1029) +C7H6N2O3 + +> <MIN_BP> (1029) +317 + +> <MW> (1029) +166.136 + +> <NAME> (1029) +2-Nitrobenzamide + +> <PURITY> (1029) +98 + +$$$$ +N21588 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 N 0 0 0 0 0 0 + -1.3400 2.5500 0.0000 O 0 0 0 0 0 0 + 0.4000 2.5300 0.0000 O 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5500 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5100 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2300 1.0500 0.0000 N 0 0 0 0 0 0 + -3.0900 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1030) +ALDRICH + +> <CAS_RN> (1030) +3034-19-3 + +> <CAT_NO> (1030) +N21588 + +> <LONGNAME> (1030) +1-(2-nitrophenyl)hydrazine + +> <MDL_NO> (1030) +MFCD00007577 + +> <MF> (1030) +C6H7N3O2 + +> <MW> (1030) +153.14 + +> <NAME> (1030) +2-Nitrophenylhydrazine + +> <PURITY> (1030) +97 + +$$$$ +189758 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4500 0.0000 N 0 0 0 0 0 0 + 1.5200 2.4500 0.0000 O 0 0 0 0 0 0 + 2.3800 0.9500 0.0000 O 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 O 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1031) +ALDRICH + +> <CAS_RN> (1031) +645-09-0 + +> <CAT_NO> (1031) +189758 + +> <LONGNAME> (1031) +3-nitrobenzamide + +> <MDL_NO> (1031) +MFCD00007984 + +> <MF> (1031) +C7H6N2O3 + +> <MW> (1031) +166.136 + +> <NAME> (1031) +3-Nitrobenzamide + +> <PURITY> (1031) +98 + +$$$$ +189286 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.4900 2.0400 0.0000 N 0 0 0 0 0 0 + 0.3800 2.5300 0.0000 O 0 0 0 0 0 0 + -1.3500 2.5500 0.0000 O 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1032) +ALDRICH + +> <CAS_RN> (1032) +619-80-7 + +> <CAT_NO> (1032) +189286 + +> <LONGNAME> (1032) +4-nitrobenzamide + +> <MDL_NO> (1032) +MFCD00007994 + +> <MF> (1032) +C7H6N2O3 + +> <MW> (1032) +166.136 + +> <NAME> (1032) +4-Nitrobenzamide + +> <PURITY> (1032) +98 + +$$$$ +114685 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 N 0 0 0 0 0 0 + 0.3900 2.5300 0.0000 O 0 0 0 0 0 0 + -1.3400 2.5500 0.0000 O 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 N 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1033) +ALDRICH + +> <CAS_RN> (1033) +100-16-3 + +> <CAT_NO> (1033) +114685 + +> <LONGNAME> (1033) +1-(4-nitrophenyl)hydrazine + +> <MDL_NO> (1033) +MFCD00007579 + +> <MF> (1033) +C6H7N3O2 + +> <MW> (1033) +153.14 + +> <NAME> (1033) +4-Nitrophenylhydrazine + +$$$$ +A56108 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 0.0100 4.6500 0.0000 N 0 0 0 0 0 0 + 0.0100 3.6500 0.0000 O 0 0 0 0 0 0 + -0.8600 5.1500 0.0000 O 0 0 0 0 0 0 + 0.8800 5.1400 0.0000 O 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 N 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 N 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1034) +ALDRICH + +> <CAS_RN> (1034) +10308-82-4 + +> <CAT_NO> (1034) +A56108 + +> <LONGNAME> (1034) +nitric acid compound with hydrazinecarboximidamide (1:1) + +> <MDL_NO> (1034) +MFCD00013174 + +> <MF> (1034) +CH6N4 · HNO3 + +> <MW> (1034) +137.098 + +> <NAME> (1034) +Aminoguanidine nitrate + +> <PURITY> (1034) +99 + +$$$$ +234249 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + 3.3200 1.9100 0.0000 N 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 3.3200 2.9100 0.0000 O 0 0 0 0 0 0 + 4.1800 1.4000 0.0000 O 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 N 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1035) +ALDRICH + +> <CAS_RN> (1035) +506-93-4 + +> <CAT_NO> (1035) +234249 + +> <LONGNAME> (1035) +nitric acid compound with guanidine (1:1) + +> <MDL_NO> (1035) +MFCD00013028 + +> <MF> (1035) +CH5N3 · HNO3 + +> <MW> (1035) +122.084 + +> <NAME> (1035) +Guanidine nitrate + +> <PURITY> (1035) +98 + +$$$$ +438235 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 N 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -3.3200 -2.9100 0.0000 O 0 0 0 0 0 0 + -4.1800 -1.4000 0.0000 O 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 6 1 0 +M CHG 2 1 1 3 -1 +M END +> <BRAND> (1036) +ALDRICH + +> <CAS_RN> (1036) +13465-08-2 + +> <CAT_NO> (1036) +438235 + +> <LONGNAME> (1036) +nitric acid compound with hydroxylamine (1:1) + +> <MDL_NO> (1036) +MFCD00064786 + +> <MF> (1036) +H4N2O4 + +> <MW> (1036) +96.0428 + +> <NAME> (1036) +Hydroxylammonium nitrate solution + +> <PURITY> (1036) +99.999 + +$$$$ +A5581 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 1 11 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 2 0 +M CHG 2 1 1 11 -1 +M END +> <BRAND> (1037) +SIGMA + +> <CAS_RN> (1037) +146724-94-9 + +> <CAT_NO> (1037) +A5581 + +> <LONGNAME> (1037) +(1E)-3,3-bis(2-aminoethyl)-1-hydroxy-1-triazene 2-oxide + +> <MDL_NO> (1037) +MFCD00278808 + +> <MF> (1037) +C4H13N5O2 + +> <MW> (1037) +163.18 + +> <NAME> (1037) +3,3-Bis(aminoethyl)-1-hydroxy-2-oxo-1-triazene + +> <PURITY> (1037) +95 + +$$$$ +D185 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + -0.8600 2.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 2 0 + 9 10 1 0 + 10 11 1 0 +M CHG 2 1 1 8 -1 +M END +> <BRAND> (1038) +SIGMA + +> <CAS_RN> (1038) +146724-94-9 + +> <CAT_NO> (1038) +D185 + +> <LONGNAME> (1038) +1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane + +> <MDL_NO> (1038) +MFCD00210194 + +> <MF> (1038) +C4H13N5O2 + +> <MW> (1038) +163.18 + +> <NAME> (1038) +Diethylenetriamine/nitric oxide adduct + +> <PURITY> (1038) +97 + +$$$$ +O9220 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 3.3200 1.9100 0.0000 N 0 0 0 0 0 0 + 0.1200 0.4400 0.0000 N 0 0 0 0 0 0 + 0.9900 0.9400 0.0000 C 0 0 0 0 0 0 + 0.9900 1.9400 0.0000 O 0 0 0 0 0 0 + 1.8500 0.4400 0.0000 C 0 0 0 0 0 0 + 2.7200 0.9400 0.0000 O 0 0 0 0 0 0 + 1.8500 -0.5600 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M CHG 2 1 1 7 -1 +M END +> <BRAND> (1039) +ALDRICH + +> <CAT_NO> (1039) +O9220 + +> <LONGNAME> (1039) +ammonium amino(oxo)acetate + +> <MDL_NO> (1039) +MFCD07368296 + +> <MF> (1039) +C2H3NO3 · NH3 + +> <MW> (1039) +106.081 + +> <NAME> (1039) +Oxamic acid ammonium salt + +$$$$ +N3258 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 0.6500 0.9500 0.0000 N 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 O 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1.5200 1.4500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 6 2 0 + 1 10 1 0 + 2 3 2 0 + 3 4 1 0 + 3 7 1 0 + 4 5 2 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M CHG 2 1 1 10 -1 +M END +> <BRAND> (1040) +SIGMA + +> <CAS_RN> (1040) +1986-81-8 + +> <CAT_NO> (1040) +N3258 + +> <LONGNAME> (1040) +nicotinamide 1-oxide + +> <MDL_NO> (1040) +MFCD00006202 + +> <MF> (1040) +C6H6N2O2 + +> <MW> (1040) +138.126 + +> <NAME> (1040) +Nicotinamide N-oxide + +> <PURITY> (1040) +98 + +$$$$ +715794 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.9000 -0.5000 0.0000 N 0 0 0 0 0 0 + -1.0900 0.1000 0.0000 C 0 0 0 0 0 0 + -1.4100 1.0400 0.0000 N 0 0 0 0 0 0 + -2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + -2.7100 0.0800 0.0000 C 0 0 0 0 0 0 + -0.1300 -0.2000 0.0000 C 0 0 0 0 0 0 + -1.9100 -1.5000 0.0000 C 0 0 0 0 0 0 + -2.7700 -2.0000 0.0000 C 0 0 0 0 0 0 + -2.7700 -3.0000 0.0000 C 0 0 0 0 0 0 + -3.6400 -3.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1041) +ALDRICH + +> <CAS_RN> (1041) +2258-21-1 + +> <CAT_NO> (1041) +715794 + +> <DENSITY> (1041) +1.028 + +> <FP_UOM> (1041) +°F + +> <LONGNAME> (1041) +3-(2-methyl-1H-imidazol-1-yl)-1-propanamine + +> <MDL_NO> (1041) +MFCD00272462 + +> <MF> (1041) +C7H13N3 + +> <MW> (1041) +139.2 + +> <NAME> (1041) +1-(3-Aminopropyl)-2-methyl-1H-imidazole + +> <PURITY> (1041) +96 + +$$$$ +67520 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 C 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 N 0 0 0 0 0 0 + -1.2800 -2.2900 0.0000 C 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 C 0 0 0 0 0 0 + -3.0100 -2.2900 0.0000 C 0 0 2 0 0 0 + -3.5700 -1.9600 0.0000 H 0 0 0 0 0 0 + -3.8700 -2.7800 0.0000 N 0 0 0 0 0 0 + -3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 + -3.8700 -0.7800 0.0000 O 0 0 0 0 0 0 + -2.1400 -0.7900 0.0000 O 0 0 0 0 0 0 + 1.3100 -2.0400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 13 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1042) +ALDRICH + +> <CAS_RN> (1042) +332-80-9 + +> <CAT_NO> (1042) +67520 + +> <LONGNAME> (1042) +(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid + +> <MDL_NO> (1042) +MFCD00005295 + +> <MF> (1042) +C7H11N3O2 + +> <MW> (1042) +169.183 + +> <NAME> (1042) +1-Methyl-L-histidine + +> <PURITY> (1042) +98 + +$$$$ +M9005 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -1.7700 -0.8600 0.0000 N 0 0 0 0 0 0 + -1.0900 -0.1200 0.0000 C 0 0 0 0 0 0 + -1.5800 0.7400 0.0000 N 0 0 0 0 0 0 + -2.5600 0.5500 0.0000 C 0 0 0 0 0 0 + -2.6800 -0.4500 0.0000 C 0 0 0 0 0 0 + -3.5500 -0.9500 0.0000 C 0 0 0 0 0 0 + -4.4100 -0.4500 0.0000 C 0 0 2 0 0 0 + -4.9700 -0.1200 0.0000 H 0 0 0 0 0 0 + -5.2700 -0.9400 0.0000 N 0 0 0 0 0 0 + -4.4100 0.5500 0.0000 C 0 0 0 0 0 0 + -5.2700 1.0600 0.0000 O 0 0 0 0 0 0 + -3.5400 1.0500 0.0000 O 0 0 0 0 0 0 + -1.5700 -1.8500 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 13 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1043) +SIGMA + +> <CAS_RN> (1043) +368-16-1 + +> <CAT_NO> (1043) +M9005 + +> <LONGNAME> (1043) +(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid + +> <MDL_NO> (1043) +MFCD00083658 + +> <MF> (1043) +C7H11N3O2 + +> <MW> (1043) +169.183 + +> <NAME> (1043) +3-Methyl-L-histidine + +$$$$ +272264 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.5200 1.9000 0.0000 N 0 0 0 0 0 0 + 0.6300 0.9000 0.0000 C 0 0 0 0 0 0 + 1.6000 0.7000 0.0000 N 0 0 0 0 0 0 + 2.1100 1.5600 0.0000 C 0 0 0 0 0 0 + 1.4300 2.3100 0.0000 C 0 0 0 0 0 0 + -0.3500 2.4000 0.0000 C 0 0 0 0 0 0 + -1.2100 1.9000 0.0000 C 0 0 0 0 0 0 + -2.0800 2.4000 0.0000 C 0 0 0 0 0 0 + -2.9500 1.9100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1044) +ALDRICH + +> <CAS_RN> (1044) +5036-48-6 + +> <CAT_NO> (1044) +272264 + +> <DENSITY> (1044) +1.049 + +> <FP> (1044) +235.4 + +> <FP_UOM> (1044) +°F + +> <LONGNAME> (1044) +3-(1H-imidazol-1-yl)-1-propanamine + +> <MDL_NO> (1044) +MFCD00009819 + +> <MF> (1044) +C6H11N3 + +> <MW> (1044) +125.173 + +> <NAME> (1044) +1-(3-Aminopropyl)imidazole + +> <PURITY> (1044) +97 + +$$$$ +06840 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 0 0 0 0 0 0999 V2000 + 1.5500 -1.3400 0.0000 N 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + -0.9100 -2.1500 0.0000 C 0 0 0 0 0 0 + -0.9100 -3.1500 0.0000 C 0 0 0 0 0 0 + -1.7800 -3.6500 0.0000 N 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 13 1 0 + 2 3 1 0 + 2 12 2 0 + 3 4 1 0 + 3 9 2 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (1045) +SIGMA + +> <CAS_RN> (1045) +7518-21-0 + +> <CAT_NO> (1045) +06840 + +> <LONGNAME> (1045) +2-(1-methyl-1H-indol-3-yl)ethanamine + +> <MDL_NO> (1045) +MFCD00057093 + +> <MF> (1045) +C11H14N2 + +> <MW> (1045) +174.246 + +> <NAME> (1045) +1-Methyltryptamine + +> <PURITY> (1045) +95 + +$$$$ +748285 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -0.3800 -2.0100 0.0000 N 0 0 0 0 0 0 + 0.1400 -1.1400 0.0000 C 0 0 0 0 0 0 + -0.5200 -0.3900 0.0000 C 0 0 0 0 0 0 + -1.4500 -0.7900 0.0000 C 0 0 0 0 0 0 + -1.3500 -1.7800 0.0000 C 0 0 0 0 0 0 + -2.3100 -0.2900 0.0000 C 0 0 0 0 0 0 + -3.1800 -0.7900 0.0000 N 0 0 0 0 0 0 + -0.2000 0.5600 0.0000 C 0 0 0 0 0 0 + 0.7800 0.7500 0.0000 C 0 0 0 0 0 0 + 1.4400 0.0000 0.0000 C 0 0 0 0 0 0 + 1.1200 -0.9400 0.0000 C 0 0 0 0 0 0 + 0.0000 -2.9300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 12 1 0 + 2 3 1 0 + 2 11 2 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (1046) +ALDRICH + +> <CAS_RN> (1046) +19293-60-8 + +> <CAT_NO> (1046) +748285 + +> <DENSITY> (1046) +1.098 + +> <FP_UOM> (1046) +°F + +> <LONGNAME> (1046) +(1-methyl-1H-indol-3-yl)methylamine + +> <MDL_NO> (1046) +MFCD06657101 + +> <MF> (1046) +C10H12N2 + +> <MW> (1046) +160.219 + +> <NAME> (1046) +3-(Aminomethyl)-1-methylindole + +> <PURITY> (1046) +96 + +$$$$ +533866 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.5200 1.9000 0.0000 N 0 0 0 0 0 0 + 0.6300 0.9000 0.0000 N 0 0 0 0 0 0 + 1.6000 0.7000 0.0000 C 0 0 0 0 0 0 + 2.1100 1.5600 0.0000 C 0 0 0 0 0 0 + 1.4300 2.3100 0.0000 C 0 0 0 0 0 0 + 2.0100 -0.2100 0.0000 C 0 0 0 0 0 0 + -0.3500 2.4000 0.0000 C 0 0 0 0 0 0 + -0.3500 3.4000 0.0000 O 0 0 0 0 0 0 + -1.2100 1.9000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 2 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1047) +ALDRICH + +> <CAS_RN> (1047) +873-50-7 + +> <CAT_NO> (1047) +533866 + +> <LONGNAME> (1047) +3-methyl-1H-pyrazole-1-carboxamide + +> <MDL_NO> (1047) +MFCD00020735 + +> <MF> (1047) +C5H7N3O + +> <MW> (1047) +125.13 + +> <NAME> (1047) +3-Methyl-1-pyrazolecarboxamide + +> <PURITY> (1047) +97 + +$$$$ +06993 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + 1.9000 0.5000 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.0900 0.0000 N 0 0 0 0 0 0 + 1.4100 -1.0400 0.0000 C 0 0 0 0 0 0 + 2.4100 -1.0400 0.0000 C 0 0 0 0 0 0 + 2.7100 -0.0800 0.0000 C 0 0 0 0 0 0 + 1.9000 1.5000 0.0000 C 0 0 0 0 0 0 + 1.0400 2.0000 0.0000 C 0 0 2 0 0 0 + 0.4800 2.3300 0.0000 H 0 0 0 0 0 0 + 0.1700 1.5100 0.0000 N 0 0 0 0 0 0 + 1.0400 3.0000 0.0000 C 0 0 0 0 0 0 + 1.9100 3.5000 0.0000 O 0 0 0 0 0 0 + 0.1800 3.5100 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1048) +SIAL + +> <CAS_RN> (1048) +2734-48-7 + +> <CAT_NO> (1048) +06993 + +> <LONGNAME> (1048) +(2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid + +> <MDL_NO> (1048) +MFCD03791063 + +> <MF> (1048) +C6H9N3O2 + +> <MW> (1048) +155.156 + +> <NAME> (1048) +3-(1-Pyrazolyl)-L-alanine + +> <PURITY> (1048) +95 + +$$$$ +596485 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + 1.4100 -0.8600 0.0000 N 0 0 0 0 0 0 + 2.2200 -0.2800 0.0000 N 0 0 0 0 0 0 + 1.9300 0.6700 0.0000 N 0 0 0 0 0 0 + 0.9200 0.6900 0.0000 C 0 0 0 0 0 0 + 0.6000 -0.2600 0.0000 C 0 0 0 0 0 0 + -0.3900 -0.4500 0.0000 C 0 0 0 0 0 0 + -1.0400 0.3000 0.0000 C 0 0 0 0 0 0 + -0.7100 1.2500 0.0000 C 0 0 0 0 0 0 + 0.2600 1.4400 0.0000 C 0 0 0 0 0 0 + 1.4100 -1.8600 0.0000 C 0 0 0 0 0 0 + 2.2700 -2.3600 0.0000 O 0 0 0 0 0 0 + 0.5400 -2.3600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 10 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1049) +ALDRICH + +> <CAS_RN> (1049) +5933-29-9 + +> <CAT_NO> (1049) +596485 + +> <LONGNAME> (1049) +1H-1,2,3-benzotriazole-1-carboxamide + +> <MDL_NO> (1049) +MFCD00962944 + +> <MF> (1049) +C7H6N4O + +> <MW> (1049) +162.151 + +> <NAME> (1049) +Benzotriazole-1-carboxamide + +$$$$ +566969 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.1500 0.1000 0.0000 N 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 1.4300 -1.4200 0.0000 O 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 N 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2600 1.5900 0.0000 O 0 0 0 0 0 0 + -0.3100 -2.4100 0.0000 N 0 0 0 0 0 0 + 0.5400 -2.9200 0.0000 O 0 0 0 0 0 0 + -2.0200 -1.4000 0.0000 N 0 0 0 0 0 0 + -2.0100 0.6100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 1 12 1 0 + 2 3 2 0 + 2 11 1 0 + 3 4 1 0 + 3 9 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 9 10 2 0 +M END +> <BRAND> (1050) +ALDRICH + +> <CAS_RN> (1050) +6972-78-7 + +> <CAT_NO> (1050) +566969 + +> <LONGNAME> (1050) +6-amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione + +> <MDL_NO> (1050) +MFCD01104056 + +> <MF> (1050) +C5H6N4O3 + +> <MW> (1050) +170.128 + +> <NAME> (1050) +6-Amino-1-methyl-5-nitrosouracil + +> <PURITY> (1050) +97 + +$$$$ +A52153 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.1500 0.1000 0.0000 N 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 1.4300 -1.4200 0.0000 O 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 N 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2600 1.5900 0.0000 O 0 0 0 0 0 0 + 1.4600 0.5600 0.0000 C 0 0 0 0 0 0 + -2.0200 -1.4000 0.0000 N 0 0 0 0 0 0 + -2.0100 0.6100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 1 11 1 0 + 2 3 2 0 + 2 10 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 6 9 1 0 + 7 8 2 0 +M END +> <BRAND> (1051) +ALDRICH + +> <CAS_RN> (1051) +6642-31-5 + +> <CAT_NO> (1051) +A52153 + +> <LONGNAME> (1051) +6-amino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione + +> <MDL_NO> (1051) +MFCD00006552 + +> <MF> (1051) +C6H9N3O2 + +> <MW> (1051) +155.156 + +> <NAME> (1051) +6-Amino-1,3-dimethyluracil + +> <PURITY> (1051) +98 + +$$$$ +346799 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.1500 0.1000 0.0000 N 0 0 0 0 0 0 + -1.1600 -0.9000 0.0000 C 0 0 0 0 0 0 + -0.3000 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5700 -0.9200 0.0000 C 0 0 0 0 0 0 + 1.4300 -1.4200 0.0000 O 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 N 0 0 0 0 0 0 + -0.2700 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2600 1.5900 0.0000 O 0 0 0 0 0 0 + -2.0200 -1.4000 0.0000 N 0 0 0 0 0 0 + -2.0100 0.6100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 1 10 1 0 + 2 3 2 0 + 2 9 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 +M END +> <BRAND> (1052) +ALDRICH + +> <CAS_RN> (1052) +2434-53-9 + +> <CAT_NO> (1052) +346799 + +> <LONGNAME> (1052) +6-amino-1-methyl-2,4(1H,3H)-pyrimidinedione + +> <MDL_NO> (1052) +MFCD00075366 + +> <MF> (1052) +C5H7N3O2 + +> <MW> (1052) +141.129 + +> <NAME> (1052) +6-Amino-1-methyluracil + +> <PURITY> (1052) +97 + +$$$$ +178314 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -1.6700 -1.4800 0.0000 N 0 0 0 0 0 0 + -0.7700 -1.8900 0.0000 C 0 0 0 0 0 0 + -0.5700 -2.8800 0.0000 O 0 0 0 0 0 0 + -0.0900 -1.1500 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.2800 0.0000 C 0 0 0 0 0 0 + -0.0800 0.5900 0.0000 C 0 0 0 0 0 0 + 0.9100 0.5800 0.0000 C 0 0 0 0 0 0 + 1.4100 -0.2900 0.0000 C 0 0 0 0 0 0 + 0.9100 -1.1500 0.0000 C 0 0 0 0 0 0 + -1.5800 -0.4900 0.0000 C 0 0 0 0 0 0 + -2.3300 0.1700 0.0000 O 0 0 0 0 0 0 + -2.5400 -1.9800 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 1 12 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 +M END +> <BRAND> (1053) +ALDRICH + +> <CAS_RN> (1053) +1875-48-5 + +> <CAT_NO> (1053) +178314 + +> <LONGNAME> (1053) +2-amino-1H-isoindole-1,3(2H)-dione + +> <MDL_NO> (1053) +MFCD00005895 + +> <MF> (1053) +C8H6N2O2 + +> <MW> (1053) +162.148 + +> <NAME> (1053) +N-Aminophthalimide + +> <PURITY> (1053) +90 + +$$$$ +270180 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.6900 -1.8400 0.0000 N 0 0 0 0 0 0 + 0.0100 -1.0900 0.0000 C 0 0 0 0 0 0 + -0.8900 -1.5100 0.0000 C 0 0 0 0 0 0 + -0.8000 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.1900 -2.7100 0.0000 C 0 0 0 0 0 0 + 1.0900 -3.1500 0.0000 C 0 0 0 0 0 0 + -0.0800 -3.6700 0.0000 C 0 0 0 0 0 0 + -1.7600 -1.0100 0.0000 C 0 0 0 0 0 0 + -2.6200 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.7900 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.4600 -0.2100 0.0000 C 0 0 0 0 0 0 + 1.6900 -1.7400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 12 1 0 + 2 3 1 0 + 2 10 1 0 + 2 11 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 1 0 +M RAD 1 12 2 +M END +> <BP_UOM> (1054) +°C + +> <BRAND> (1054) +ALDRICH + +> <CAS_RN> (1054) +54606-49-4 + +> <CAT_NO> (1054) +270180 + +> <FP> (1054) +143.6 + +> <FP_UOM> (1054) +°F + +> <MAX_BP> (1054) +131 + +> <MDL_NO> (1054) +MFCD00010547 + +> <MF> (1054) +C9H19N2O + +> <MIN_BP> (1054) +128 + +> <MW> (1054) +171.263 + +> <NAME> (1054) +3-(Aminomethyl)-PROXYL + +$$$$ +163945 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.6500 0.9500 0.0000 N 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + 1.6400 0.1100 0.0000 C 0 0 0 0 0 0 + 0.9900 -0.9900 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + 0.4200 2.2200 0.0000 C 0 0 0 0 0 0 + -0.8600 2.2200 0.0000 C 0 0 0 0 0 0 + 1.5200 1.4400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 12 1 0 + 2 3 1 0 + 2 10 1 0 + 2 11 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 +M RAD 1 12 2 +M END +> <BRAND> (1055) +ALDRICH + +> <CAS_RN> (1055) +14691-88-4 + +> <CAT_NO> (1055) +163945 + +> <MDL_NO> (1055) +MFCD00006479 + +> <MF> (1055) +C9H19N2O + +> <MW> (1055) +171.263 + +> <NAME> (1055) +4-Amino-TEMPO, free radical + +> <PURITY> (1055) +97 + +$$$$ +G3002 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -1.3800 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.2900 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.4000 0.0000 C 0 0 0 0 0 0 + -0.2400 0.0200 0.0000 C 0 0 0 0 0 0 + -0.9700 -0.6600 0.0000 O 0 0 0 0 0 0 + 0.7200 -0.2800 0.0000 O 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -3.1100 1.4100 0.0000 O 0 0 0 0 0 0 + -2.2500 -0.1000 0.0000 C 0 0 0 0 0 0 + -3.1200 -0.5900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 9 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 +M END +> <BRAND> (1056) +SIGMA + +> <CAS_RN> (1056) +704-15-4 + +> <CAT_NO> (1056) +G3002 + +> <LONGNAME> (1056) +(2S)-1-(aminoacetyl)-2-pyrrolidinecarboxylic acid + +> <MDL_NO> (1056) +MFCD00020840 + +> <MF> (1056) +C7H12N2O3 + +> <MW> (1056) +172.184 + +> <NAME> (1056) +Gly-Pro + +$$$$ +139505 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.9300 1.7300 0.0000 N 0 0 0 0 0 0 + 0.8100 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 C 0 0 0 0 0 0 + 2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + 1.9100 1.9300 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.0500 -0.7700 0.0000 C 0 0 0 0 0 0 + -0.9200 -1.2700 0.0000 N 0 0 0 0 0 0 + 0.2000 2.4200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 9 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1057) +ALDRICH + +> <CAS_RN> (1057) +51387-90-7 + +> <CAT_NO> (1057) +139505 + +> <DENSITY> (1057) +0.885 + +> <FP> (1057) +149 + +> <FP_UOM> (1057) +°F + +> <LONGNAME> (1057) +2-(1-methyl-2-pyrrolidinyl)ethanamine + +> <MDL_NO> (1057) +MFCD00003175 + +> <MF> (1057) +C7H16N2 + +> <MW> (1057) +128.217 + +> <NAME> (1057) +2-(2-Aminoethyl)-1-methylpyrrolidine + +> <PURITY> (1057) +97 + +$$$$ +183261 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.9700 0.0600 0.0000 N 0 0 0 0 0 0 + 1.0400 -0.3400 0.0000 C 0 0 0 0 0 0 + 1.1400 -1.3300 0.0000 C 0 0 0 0 0 0 + 2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.6300 -0.6900 0.0000 C 0 0 0 0 0 0 + 0.1700 0.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 -0.3300 0.0000 N 0 0 0 0 0 0 + 2.1900 1.0400 0.0000 C 0 0 0 0 0 0 + 3.1500 1.3300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 8 1 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1058) +°C + +> <BRAND> (1058) +ALDRICH + +> <CAS_RN> (1058) +26116-12-1 + +> <CAT_NO> (1058) +183261 + +> <DENSITY> (1058) +0.884 + +> <LONGNAME> (1058) +(1-ethyl-2-pyrrolidinyl)methylamine + +> <MAX_BP> (1058) +60 + +> <MDL_NO> (1058) +MFCD00003178 + +> <MF> (1058) +C7H16N2 + +> <MIN_BP> (1058) +58 + +> <MW> (1058) +128.217 + +> <NAME> (1058) +2-(Aminomethyl)-1-ethylpyrrolidine + +> <PURITY> (1058) +98 + +$$$$ +186112 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -1.0400 0.0000 N 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2400 -1.0300 0.0000 C 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 C 0 0 0 0 0 0 + -0.3700 -3.5400 0.0000 C 0 0 0 0 0 0 + -1.2400 -4.0300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 8 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_UOM> (1059) +°C + +> <BRAND> (1059) +ALDRICH + +> <CAS_RN> (1059) +25560-00-3 + +> <CAT_NO> (1059) +186112 + +> <DENSITY> (1059) +0.889 + +> <FP> (1059) +190.4 + +> <FP_UOM> (1059) +°F + +> <LONGNAME> (1059) +3-(2-methyl-1-piperidinyl)propylamine + +> <MAX_BP> (1059) +97 + +> <MDL_NO> (1059) +MFCD00006517 + +> <MF> (1059) +C9H20N2 + +> <MIN_BP> (1059) +96 + +> <MW> (1059) +156.271 + +> <NAME> (1059) +N-(3-Aminopropyl)-2-pipecoline + +> <PURITY> (1059) +96 + +$$$$ +133450 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 0.5500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 9 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (1060) +°C + +> <BRAND> (1060) +ALDRICH + +> <CAS_RN> (1060) +39135-39-2 + +> <CAT_NO> (1060) +133450 + +> <DENSITY> (1060) +0.865 + +> <FP> (1060) +107.6 + +> <FP_UOM> (1060) +°F + +> <LONGNAME> (1060) +2,6-dimethyl-1-piperidinamine + +> <MAX_BP> (1060) +80 + +> <MDL_NO> (1060) +MFCD00006490 + +> <MF> (1060) +C7H16N2 + +> <MIN_BP> (1060) +65 + +> <MW> (1060) +128.217 + +> <NAME> (1060) +1-Amino-2,6-dimethylpiperidine + +> <PURITY> (1060) +90 + +$$$$ +O3011 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.3800 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.2900 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -2.0300 3.0600 0.0000 O 0 0 0 0 0 0 + 1.1900 1.6400 0.0000 O 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -2.2600 -0.0900 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.6000 0.0000 O 0 0 0 0 0 0 + -3.1200 -0.5900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1061) +SIGMA + +> <CAS_RN> (1061) +62613-82-5 + +> <CAT_NO> (1061) +O3011 + +> <LONGNAME> (1061) +2-(4-hydroxy-2-oxo-1-pyrrolidinyl)acetamide + +> <MDL_NO> (1061) +MFCD00242951 + +> <MF> (1061) +C6H10N2O3 + +> <MW> (1061) +158.157 + +> <NAME> (1061) +Oxiracetam + +$$$$ +735876 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.3900 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + 1.1900 1.6400 0.0000 O 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -3.1200 1.4000 0.0000 C 0 0 0 0 0 0 + -3.9800 0.9000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1062) +ALDRICH + +> <CAS_RN> (1062) +857637-07-1 + +> <CAT_NO> (1062) +735876 + +> <FP_UOM> (1062) +°F + +> <LONGNAME> (1062) +1-(2-aminoethyl)-3-pyrrolidinol + +> <MDL_NO> (1062) +MFCD17249188 + +> <MF> (1062) +C6H14N2O + +> <MW> (1062) +130.19 + +> <NAME> (1062) +1-(2-aminoethyl)-3-pyrrolidinol + +$$$$ +796638 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1063) +ALDRICH + +> <CAS_RN> (1063) +14156-95-7 + +> <CAT_NO> (1063) +796638 + +> <LONGNAME> (1063) +2-(4-methylpiperidin-1-yl)ethan-1-amine + +> <MDL_NO> (1063) +MFCD00129007 + +> <MF> (1063) +C8H18N2 + +> <MW> (1063) +142.244 + +> <NAME> (1063) +2-(4-Methyl-1-piperidinyl)ethanamine + +$$$$ +198064 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.6500 0.9500 0.0000 N 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + 1.5200 1.4400 0.0000 C 0 0 0 0 0 0 + 1.5300 2.4400 0.0000 O 0 0 0 0 0 0 + 2.3900 0.9300 0.0000 O 0 0 0 0 0 0 + 3.2600 1.4300 0.0000 C 0 0 0 0 0 0 + 4.1200 0.9200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 +M END +> <BRAND> (1064) +ALDRICH + +> <CAS_RN> (1064) +58859-46-4 + +> <CAT_NO> (1064) +198064 + +> <DENSITY> (1064) +1.004 + +> <FP> (1064) +172.4 + +> <FP_UOM> (1064) +°F + +> <LONGNAME> (1064) +ethyl 4-amino-1-piperidinecarboxylate + +> <MDL_NO> (1064) +MFCD00006484 + +> <MF> (1064) +C8H16N2O2 + +> <MW> (1064) +172.227 + +> <NAME> (1064) +Ethyl 4-amino-1-piperidinecarboxylate + +> <PURITY> (1064) +96 + +$$$$ +33895 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.3800 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.2900 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -2.0300 3.0600 0.0000 O 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -2.2600 -0.0900 0.0000 C 0 0 0 0 0 0 + -1.3900 -0.6000 0.0000 O 0 0 0 0 0 0 + -3.1200 -0.5900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1065) +SIAL + +> <CAS_RN> (1065) +7491-74-9 + +> <CAT_NO> (1065) +33895 + +> <LONGNAME> (1065) +2-(2-oxo-1-pyrrolidinyl)acetamide + +> <MDL_NO> (1065) +MFCD00079246 + +> <MF> (1065) +C6H10N2O2 + +> <MW> (1065) +142.158 + +> <NAME> (1065) +Piracetam + +$$$$ +136565 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 0.5200 1.9000 0.0000 N 0 0 0 0 0 0 + 0.6300 0.9000 0.0000 C 0 0 0 0 0 0 + 1.6000 0.7000 0.0000 C 0 0 0 0 0 0 + 2.1100 1.5600 0.0000 C 0 0 0 0 0 0 + 1.4300 2.3100 0.0000 C 0 0 0 0 0 0 + 1.6300 3.2900 0.0000 O 0 0 0 0 0 0 + -0.3500 2.4000 0.0000 C 0 0 0 0 0 0 + -1.2100 1.9000 0.0000 C 0 0 0 0 0 0 + -2.0800 2.4000 0.0000 C 0 0 0 0 0 0 + -2.9500 1.9100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (1066) +°C + +> <BRAND> (1066) +ALDRICH + +> <CAS_RN> (1066) +7663-77-6 + +> <CAT_NO> (1066) +136565 + +> <DENSITY> (1066) +1.014 + +> <FP> (1066) +235.4 + +> <FP_UOM> (1066) +°F + +> <LONGNAME> (1066) +1-(3-aminopropyl)-2-pyrrolidinone + +> <MAX_BP> (1066) +123 + +> <MDL_NO> (1066) +MFCD00003201 + +> <MF> (1066) +C7H14N2O + +> <MIN_BP> (1066) +120 + +> <MW> (1066) +142.201 + +> <NAME> (1066) +N-(3-Aminopropyl)-2-pyrrolidinone + +$$$$ +78645 + 10061613032D +http://www.chemnavigator.com + 13 13 0 0 1 0 0 0 0 0999 V2000 + -0.5200 -1.9000 0.0000 N 0 0 0 0 0 0 + -0.6300 -0.9000 0.0000 C 0 0 0 0 0 0 + -1.6000 -0.7000 0.0000 C 0 0 0 0 0 0 + -2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + -1.4300 -2.3100 0.0000 C 0 0 0 0 0 0 + -1.6300 -3.2900 0.0000 O 0 0 0 0 0 0 + 0.3500 -2.4000 0.0000 C 0 0 1 0 0 0 + 0.9100 -2.7300 0.0000 H 0 0 0 0 0 0 + 1.2100 -1.9000 0.0000 C 0 0 0 0 0 0 + 2.0800 -2.4000 0.0000 C 0 0 0 0 0 0 + 0.3500 -3.4000 0.0000 C 0 0 0 0 0 0 + 1.2100 -3.9000 0.0000 O 0 0 0 0 0 0 + -0.5200 -3.9000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 7 1 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 7 8 1 6 + 7 9 1 0 + 7 11 1 0 + 9 10 1 0 + 11 12 2 0 + 11 13 1 0 +M END +> <BRAND> (1067) +SIAL + +> <CAS_RN> (1067) +102767-28-2 + +> <CAT_NO> (1067) +78645 + +> <LONGNAME> (1067) +(2S)-2-(2-oxo-1-pyrrolidinyl)butanamide + +> <MDL_NO> (1067) +MFCD03265610 + +> <MF> (1067) +C8H14N2O2 + +> <MW> (1067) +170.211 + +> <NAME> (1067) +Levetiracetam + +> <PURITY> (1067) +98 + +$$$$ +A55357 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.3900 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 + -2.2500 -0.1000 0.0000 C 0 0 0 0 0 0 + -3.1200 -0.6000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1068) +°C + +> <BRAND> (1068) +ALDRICH + +> <CAS_RN> (1068) +7154-73-6 + +> <CAT_NO> (1068) +A55357 + +> <DENSITY> (1068) +0.901 + +> <FP> (1068) +116.6 + +> <FP_UOM> (1068) +°F + +> <LONGNAME> (1068) +2-(1-pyrrolidinyl)ethanamine + +> <MAX_BP> (1068) +70 + +> <MDL_NO> (1068) +MFCD00003182 + +> <MF> (1068) +C6H14N2 + +> <MIN_BP> (1068) +66 + +> <MW> (1068) +114.191 + +> <NAME> (1068) +1-(2-Aminoethyl)pyrrolidine + +> <PURITY> (1068) +98 + +$$$$ +344753 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.5000 -1.0400 0.0000 N 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + 1.3600 -2.5400 0.0000 O 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1069) +ALDRICH + +> <CAS_RN> (1069) +2158-03-4 + +> <CAT_NO> (1069) +344753 + +> <LONGNAME> (1069) +1-piperidinecarboxamide + +> <MDL_NO> (1069) +MFCD00075305 + +> <MF> (1069) +C6H12N2O + +> <MW> (1069) +128.174 + +> <NAME> (1069) +1-Piperidinecarboxamide + +> <PURITY> (1069) +99 + +$$$$ +694134 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.1500 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 C 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1070) +ALDRICH + +> <CAS_RN> (1070) +3529-08-6 + +> <CAT_NO> (1070) +694134 + +> <DENSITY> (1070) +0.895 + +> <FP> (1070) +179.6 + +> <FP_UOM> (1070) +°F + +> <LONGNAME> (1070) +3-(1-piperidinyl)propylamine + +> <MDL_NO> (1070) +MFCD00023784 + +> <MF> (1070) +C8H18N2 + +> <MW> (1070) +142.244 + +> <NAME> (1070) +N-(3-Aminopropyl)piperidine + +> <PURITY> (1070) +95 + +$$$$ +141666 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1071) +°C + +> <BRAND> (1071) +ALDRICH + +> <CAS_RN> (1071) +27578-60-5 + +> <CAT_NO> (1071) +141666 + +> <DENSITY> (1071) +0.899 + +> <FP> (1071) +136.4 + +> <FP_UOM> (1071) +°F + +> <LONGNAME> (1071) +2-(1-piperidinyl)ethanamine + +> <MDL_NO> (1071) +MFCD00006516 + +> <MF> (1071) +C7H16N2 + +> <MIN_BP> (1071) +186 + +> <MW> (1071) +128.217 + +> <NAME> (1071) +1-(2-Aminoethyl)piperidine + +> <PURITY> (1071) +98 + +$$$$ +A75900 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (1072) +°C + +> <BRAND> (1072) +ALDRICH + +> <CAS_RN> (1072) +2213-43-6 + +> <CAT_NO> (1072) +A75900 + +> <DENSITY> (1072) +0.928 + +> <FP> (1072) +96.8 + +> <FP_UOM> (1072) +°F + +> <LONGNAME> (1072) +1-piperidinamine + +> <MDL_NO> (1072) +MFCD00006489 + +> <MF> (1072) +C5H12N2 + +> <MIN_BP> (1072) +146 + +> <MW> (1072) +100.164 + +> <NAME> (1072) +1-Aminopiperidine + +> <PURITY> (1072) +97 + +$$$$ +A56450 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.0700 0.0800 0.0000 N 0 0 0 0 0 0 + 0.7600 -0.4900 0.0000 C 0 0 0 0 0 0 + 1.7100 -0.2000 0.0000 C 0 0 0 0 0 0 + 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 + 1.5900 1.5900 0.0000 C 0 0 0 0 0 0 + 0.6000 1.7600 0.0000 C 0 0 0 0 0 0 + -0.1300 1.0700 0.0000 C 0 0 0 0 0 0 + -0.9300 -0.4200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BP_UOM> (1073) +°C + +> <BRAND> (1073) +ALDRICH + +> <CAS_RN> (1073) +5906-35-4 + +> <CAT_NO> (1073) +A56450 + +> <DENSITY> (1073) +0.984 + +> <FP> (1073) +132.8 + +> <FP_UOM> (1073) +°F + +> <LONGNAME> (1073) +1-azepanamine + +> <MDL_NO> (1073) +MFCD00003260 + +> <MF> (1073) +C6H14N2 + +> <MIN_BP> (1073) +165 + +> <MW> (1073) +114.191 + +> <NAME> (1073) +1-Aminohomopiperidine + +> <PURITY> (1073) +95 + +$$$$ +H130 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 C 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 C 0 0 2 0 0 0 + -1.2700 -2.9400 0.0000 H 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.1200 -3.6700 0.0000 O 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 N 0 0 0 0 0 0 + 1.3100 -2.0400 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 9 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 2 0 +M END +> <BRAND> (1074) +SIGMA + +> <CAS_RN> (1074) +123931-04-4 + +> <CAT_NO> (1074) +H130 + +> <LONGNAME> (1074) +(3R)-3-amino-1-hydroxy-2-pyrrolidinone + +> <MDL_NO> (1074) +MFCD00078583 + +> <MF> (1074) +C4H8N2O2 + +> <MW> (1074) +116.12 + +> <NAME> (1074) +R(+)-HA-966 + +$$$$ +122963 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 N 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 2.8100 0.0600 0.0000 C 0 0 0 0 0 0 + 3.6800 0.5600 0.0000 O 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1075) +ALDRICH + +> <CAS_RN> (1075) +3973-70-4 + +> <CAT_NO> (1075) +122963 + +> <LONGNAME> (1075) +2-(4-amino-1-piperazinyl)ethanol + +> <MDL_NO> (1075) +MFCD00006155 + +> <MF> (1075) +C6H15N3O + +> <MW> (1075) +145.205 + +> <NAME> (1075) +1-Amino-4-(2-hydroxyethyl)piperazine + +> <PURITY> (1075) +96 + +$$$$ +255688 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 N 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 +M END +> <BP_UOM> (1076) +°C + +> <BRAND> (1076) +ALDRICH + +> <CAS_RN> (1076) +6928-85-4 + +> <CAT_NO> (1076) +255688 + +> <DENSITY> (1076) +0.957 + +> <FP> (1076) +145.4 + +> <FP_UOM> (1076) +°F + +> <LONGNAME> (1076) +4-methyl-1-piperazinamine + +> <MAX_BP> (1076) +175 + +> <MDL_NO> (1076) +MFCD00006154 + +> <MF> (1076) +C5H13N3 + +> <MIN_BP> (1076) +172 + +> <MW> (1076) +115.178 + +> <NAME> (1076) +1-Amino-4-methylpiperazine + +> <PURITY> (1076) +97 + +$$$$ +PH016273 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.0700 0.0800 0.0000 N 0 0 0 0 0 0 + 0.7600 -0.4900 0.0000 C 0 0 0 0 0 0 + 1.7100 -0.2000 0.0000 C 0 0 0 0 0 0 + 2.0900 0.7200 0.0000 N 0 0 0 0 0 0 + 1.5900 1.5900 0.0000 C 0 0 0 0 0 0 + 0.6000 1.7600 0.0000 C 0 0 0 0 0 0 + -0.1300 1.0700 0.0000 C 0 0 0 0 0 0 + 3.0800 0.7900 0.0000 C 0 0 0 0 0 0 + -0.9300 -0.4200 0.0000 C 0 0 0 0 0 0 + -1.8000 0.0800 0.0000 C 0 0 0 0 0 0 + -2.6600 -0.4200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 1 9 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 6 7 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BP_PRESSURE> (1077) +0 + +> <BRAND> (1077) +ALDRICH + +> <CAT_NO> (1077) +PH016273 + +> <DENSITY> (1077) +0 + +> <FP> (1077) +0 + +> <LONGNAME> (1077) +2-(4-methyl-1,4-diazepan-1-yl)ethan-1-amine + +> <MAX_BP> (1077) +0 + +> <MDL_NO> (1077) +MFCD08061018 + +> <MF> (1077) +C8H19N3 + +> <MIN_BP> (1077) +0 + +> <MW> (1077) +157.259 + +> <NAME> (1077) +2-(4-Methyl-1,4-diazepan-1-yl)ethanamine + +$$$$ +A55209 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 N 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1078) +°C + +> <BRAND> (1078) +ALDRICH + +> <CAS_RN> (1078) +140-31-8 + +> <CAT_NO> (1078) +A55209 + +> <DENSITY> (1078) +0.985 + +> <FP> (1078) +197.6 + +> <FP_UOM> (1078) +°F + +> <LONGNAME> (1078) +2-(1-piperazinyl)ethanamine + +> <MAX_BP> (1078) +222 + +> <MDL_NO> (1078) +MFCD00005971 + +> <MF> (1078) +C6H15N3 + +> <MIN_BP> (1078) +218 + +> <MW> (1078) +129.205 + +> <NAME> (1078) +1-(2-Aminoethyl)piperazine + +> <PURITY> (1078) +99 + +$$$$ +33347 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -1.3900 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 O 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -2.0300 3.0600 0.0000 O 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 +M END +> <BRAND> (1079) +SIAL + +> <CAS_RN> (1079) +80-65-9 + +> <CAT_NO> (1079) +33347 + +> <LONGNAME> (1079) +3-amino-1,3-oxazolidin-2-one + +> <MDL_NO> (1079) +MFCD00020871 + +> <MF> (1079) +C3H6N2O2 + +> <MW> (1079) +102.093 + +> <NAME> (1079) +AOZ + +$$$$ +123099 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.1500 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 O 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 C 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BP_UOM> (1080) +°C + +> <BRAND> (1080) +ALDRICH + +> <CAS_RN> (1080) +123-00-2 + +> <CAT_NO> (1080) +123099 + +> <DENSITY> (1080) +0.987 + +> <FP> (1080) +210.2 + +> <FP_UOM> (1080) +°F + +> <LONGNAME> (1080) +3-(4-morpholinyl)-1-propanamine + +> <MDL_NO> (1080) +MFCD00006184 + +> <MF> (1080) +C7H16N2O + +> <MIN_BP> (1080) +224 + +> <MW> (1080) +144.217 + +> <NAME> (1080) +3-Morpholinopropylamine + +> <PURITY> (1080) +98 + +$$$$ +A55004 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 O 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 C 0 0 0 0 0 0 + -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 + -2.3900 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1081) +°C + +> <BRAND> (1081) +ALDRICH + +> <CAS_RN> (1081) +2038-03-1 + +> <CAT_NO> (1081) +A55004 + +> <DENSITY> (1081) +0.992 + +> <FP> (1081) +186.8 + +> <FP_UOM> (1081) +°F + +> <LONGNAME> (1081) +2-(4-morpholinyl)ethanamine + +> <MDL_NO> (1081) +MFCD00006182 + +> <MF> (1081) +C6H14N2O + +> <MIN_BP> (1081) +205 + +> <MW> (1081) +130.19 + +> <NAME> (1081) +4-(2-Aminoethyl)morpholine + +> <PURITY> (1081) +99 + +$$$$ +A66308 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -0.6500 -0.9500 0.0000 N 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 O 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + -1.5200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BP_UOM> (1082) +°C + +> <BRAND> (1082) +ALDRICH + +> <CAS_RN> (1082) +4319-49-7 + +> <CAT_NO> (1082) +A66308 + +> <DENSITY> (1082) +1.059 + +> <FP> (1082) +136.4 + +> <FP_UOM> (1082) +°F + +> <LONGNAME> (1082) +4-morpholinylamine + +> <MDL_NO> (1082) +MFCD00006174 + +> <MF> (1082) +C4H10N2O + +> <MIN_BP> (1082) +168 + +> <MW> (1082) +102.136 + +> <NAME> (1082) +4-Aminomorpholine + +> <PURITY> (1082) +97 + +$$$$ +634980 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -1.0800 -0.0400 0.0000 N 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 N 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -0.2100 2.4500 0.0000 C 0 0 0 0 0 0 + 0.6500 2.9500 0.0000 C 0 0 0 0 0 0 + 1.5100 2.4400 0.0000 C 0 0 0 0 0 0 + 1.5100 1.4400 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.9400 1.4600 0.0000 O 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 1 12 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 5 10 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 2 0 +M END +> <BRAND> (1083) +ALDRICH + +> <CAS_RN> (1083) +14663-46-8 + +> <CAT_NO> (1083) +634980 + +> <LONGNAME> (1083) +3-amino-4(3H)-quinazolinone + +> <MDL_NO> (1083) +MFCD01038386 + +> <MF> (1083) +C8H7N3O + +> <MW> (1083) +161.163 + +> <NAME> (1083) +3-Amino-4(3H)-quinazolinone + +> <PURITY> (1083) +97 + +$$$$ +M9281 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.1400 0.9200 0.0000 N 0 0 0 0 0 0 + 1.1500 -0.0800 0.0000 C 0 0 0 0 0 0 + 1.9000 -0.7500 0.0000 N 0 0 0 0 0 0 + 1.5000 -1.6600 0.0000 C 0 0 0 0 0 0 + 0.5100 -1.5700 0.0000 N 0 0 0 0 0 0 + 0.2900 -0.5900 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0900 0.0000 C 0 0 0 0 0 0 + -0.5900 0.9100 0.0000 N 0 0 0 0 0 0 + 0.2700 1.4100 0.0000 C 0 0 0 0 0 0 + -1.4500 -0.5900 0.0000 N 0 0 0 0 0 0 + 2.0000 1.4400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 1 11 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 10 1 0 + 8 9 2 0 +M END +> <BRAND> (1084) +SIGMA + +> <CAS_RN> (1084) +5142-23-4 + +> <CAT_NO> (1084) +M9281 + +> <LONGNAME> (1084) +3-methyl-3H-purin-6-ylamine + +> <MDL_NO> (1084) +MFCD00010531 + +> <MF> (1084) +C6H7N5 + +> <MW> (1084) +149.155 + +> <NAME> (1084) +3-Methyladenine + +$$$$ +681709 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + 1.9700 0.0600 0.0000 N 0 0 0 0 0 0 + 1.0400 -0.3400 0.0000 C 0 0 2 0 0 0 + 0.4800 -0.6600 0.0000 H 0 0 0 0 0 0 + 1.1400 -1.3300 0.0000 C 0 0 0 0 0 0 + 2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.6300 -0.6900 0.0000 C 0 0 0 0 0 0 + 0.1700 0.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 -0.3300 0.0000 N 0 0 0 0 0 0 + 2.1900 1.0400 0.0000 C 0 0 0 0 0 0 + 3.1500 1.3300 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 1 9 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (1085) +°C + +> <BRAND> (1085) +ALDRICH + +> <CAS_RN> (1085) +22795-97-7 + +> <CAT_NO> (1085) +681709 + +> <DENSITY> (1085) +0.929 + +> <FP> (1085) +134.6 + +> <FP_UOM> (1085) +°F + +> <LONGNAME> (1085) +[(2R)-1-ethyl-2-pyrrolidinyl]methanamine + +> <MAX_BP> (1085) +52 + +> <MDL_NO> (1085) +MFCD00671482 + +> <MF> (1085) +C7H16N2 + +> <MIN_BP> (1085) +50 + +> <MW> (1085) +128.217 + +> <NAME> (1085) +(R)-(+)-2-Aminomethyl-1-ethylpyrrolidine + +> <PURITY> (1085) +90 + +$$$$ +281581 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.3900 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 2 0 0 0 + 0.1600 0.8000 0.0000 H 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -0.2400 0.0200 0.0000 C 0 0 0 0 0 0 + 0.7200 -0.2800 0.0000 O 0 0 0 0 0 0 + 0.9400 -1.2500 0.0000 C 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 1 10 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1086) +°C + +> <BRAND> (1086) +ALDRICH + +> <CAS_RN> (1086) +72748-99-3 + +> <CAT_NO> (1086) +281581 + +> <DENSITY> (1086) +0.97 + +> <FP> (1086) +161.6 + +> <FP_UOM> (1086) +°F + +> <LONGNAME> (1086) +(2R)-2-(methoxymethyl)-1-pyrrolidinamine + +> <MDL_NO> (1086) +MFCD00010622 + +> <MF> (1086) +C6H14N2O + +> <MIN_BP> (1086) +42 + +> <MW> (1086) +130.19 + +> <NAME> (1086) +(R)-(+)-1-Amino-2-(methoxymethyl)pyrrolidine + +> <PURITY> (1086) +96 + +$$$$ +647446 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + 1.9700 0.0600 0.0000 N 0 0 0 0 0 0 + 1.0400 -0.3400 0.0000 C 0 0 1 0 0 0 + 0.4800 -0.6600 0.0000 H 0 0 0 0 0 0 + 1.1400 -1.3300 0.0000 C 0 0 0 0 0 0 + 2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.6300 -0.6900 0.0000 C 0 0 0 0 0 0 + 0.1700 0.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 -0.3300 0.0000 N 0 0 0 0 0 0 + 2.1900 1.0400 0.0000 C 0 0 0 0 0 0 + 3.1500 1.3300 0.0000 C 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 1 9 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 9 10 1 0 +M END +> <BP_UOM> (1087) +°C + +> <BRAND> (1087) +ALDRICH + +> <CAS_RN> (1087) +22795-99-9 + +> <CAT_NO> (1087) +647446 + +> <DENSITY> (1087) +0.919 + +> <FP> (1087) +134.6 + +> <FP_UOM> (1087) +°F + +> <LONGNAME> (1087) +[(2S)-1-ethyl-2-pyrrolidinyl]methanamine + +> <MAX_BP> (1087) +52 + +> <MDL_NO> (1087) +MFCD00191371 + +> <MF> (1087) +C7H16N2 + +> <MIN_BP> (1087) +50 + +> <MW> (1087) +128.217 + +> <NAME> (1087) +(S)-(-)-2-Aminomethyl-1-ethylpyrrolidine + +> <PURITY> (1087) +96 + +$$$$ +281573 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -1.3900 1.4000 0.0000 N 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 C 0 0 1 0 0 0 + 0.1600 0.8000 0.0000 H 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + -0.2400 0.0200 0.0000 C 0 0 0 0 0 0 + 0.7200 -0.2800 0.0000 O 0 0 0 0 0 0 + 0.9400 -1.2500 0.0000 C 0 0 0 0 0 0 + -2.2500 0.9000 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 1 10 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1088) +°C + +> <BRAND> (1088) +ALDRICH + +> <CAS_RN> (1088) +59983-39-0 + +> <CAT_NO> (1088) +281573 + +> <DENSITY> (1088) +0.97 + +> <FP> (1088) +161.6 + +> <FP_UOM> (1088) +°F + +> <LONGNAME> (1088) +(2S)-2-(methoxymethyl)-1-pyrrolidinamine + +> <MDL_NO> (1088) +MFCD00064485 + +> <MF> (1088) +C6H14N2O + +> <MIN_BP> (1088) +42 + +> <MW> (1088) +130.19 + +> <NAME> (1088) +(S)-(-)-1-Amino-2-(methoxymethyl)pyrrolidine + +> <PURITY> (1088) +95 + +$$$$ +686123 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + 1.9400 -0.3300 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + 0.8500 -1.5300 0.0000 C 0 0 0 0 0 0 + 1.7600 -1.9400 0.0000 C 0 0 0 0 0 0 + 2.4400 -1.1900 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0300 0.0000 N 0 0 0 0 0 0 + 2.3500 0.5800 0.0000 C 0 0 0 0 0 0 + 1.7700 1.4000 0.0000 C 0 0 0 0 0 0 + 2.1900 2.3100 0.0000 C 0 0 0 0 0 0 + 3.1800 2.4000 0.0000 C 0 0 0 0 0 0 + 3.7600 1.5900 0.0000 C 0 0 0 0 0 0 + 3.3500 0.6800 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 7 1 0 + 2 3 1 0 + 3 4 2 0 + 3 6 1 0 + 4 5 1 0 + 7 8 1 0 + 7 12 2 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BRAND> (1089) +ALDRICH + +> <CAS_RN> (1089) +3314-35-0 + +> <CAT_NO> (1089) +686123 + +> <LONGNAME> (1089) +1-phenyl-4,5-dihydro-1H-pyrazol-3-amine + +> <MDL_NO> (1089) +MFCD00051730 + +> <MF> (1089) +C9H11N3 + +> <MW> (1089) +161.206 + +> <NAME> (1089) +3-Amino-4,5-dihydro-1H-1-phenylpyrazole + +> <PURITY> (1089) +97 + +$$$$ +39867 + 10061613032D +http://www.chemnavigator.com + 15 16 0 0 1 0 0 0 0 0999 V2000 + 0.1500 6.9500 0.0000 N 0 0 0 0 0 0 + 0.1400 7.9500 0.0000 C 0 0 2 0 0 0 + 0.1400 8.6000 0.0000 H 0 0 0 0 0 0 + 0.9900 8.4500 0.0000 C 0 0 0 0 0 0 + 1.8700 7.9600 0.0000 C 0 0 1 0 0 0 + 2.7300 7.4600 0.0000 H 0 0 0 0 0 0 + 1.8700 6.9700 0.0000 C 0 0 2 0 0 0 + 1.8800 6.3200 0.0000 H 0 0 0 0 0 0 + 1.0200 6.4600 0.0000 C 0 0 0 0 0 0 + 2.7400 6.4700 0.0000 C 0 0 0 0 0 0 + 2.7500 5.4700 0.0000 C 0 0 0 0 0 0 + 1.2300 8.0500 0.0000 C 0 0 0 0 0 0 + 0.3800 7.5500 0.0000 C 0 0 0 0 0 0 + -0.7200 8.4500 0.0000 C 0 0 0 0 0 0 + -1.5900 7.9500 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 9 1 0 + 1 13 1 0 + 2 3 1 6 + 2 4 1 0 + 2 14 1 0 + 5 4 1 0 + 5 6 1 6 + 5 7 1 0 + 5 12 1 0 + 7 8 1 6 + 7 9 1 0 + 7 10 1 0 + 10 11 1 0 + 12 13 1 0 + 14 15 1 0 +M END +> <BRAND> (1090) +ALDRICH + +> <CAS_RN> (1090) +475160-61-3 + +> <CAT_NO> (1090) +39867 + +> <LONGNAME> (1090) +[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]oct-2-yl]methylamine + +> <MDL_NO> (1090) +MFCD10565630 + +> <MF> (1090) +C10H20N2 + +> <MW> (1090) +168.282 + +> <NAME> (1090) +(2R,4S,5R)-2-Aminomethyl-5-ethylquinuclidine + +> <PURITY> (1090) +95 + +$$$$ +05670 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.7700 -0.8700 0.0000 N 0 0 0 0 0 0 + -1.0900 -0.1200 0.0000 C 0 0 0 0 0 0 + -1.5800 0.7400 0.0000 N 0 0 0 0 0 0 + -2.5600 0.5500 0.0000 C 0 0 0 0 0 0 + -2.6800 -0.4500 0.0000 C 0 0 0 0 0 0 + -3.5500 -0.9500 0.0000 N 0 0 0 0 0 0 + -3.5500 -1.9500 0.0000 C 0 0 0 0 0 0 + -2.6900 -2.4500 0.0000 O 0 0 0 0 0 0 + -4.4200 -2.4400 0.0000 N 0 0 0 0 0 0 + -3.2900 1.2400 0.0000 O 0 0 0 0 0 0 + -0.0900 -0.2200 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 11 1 0 + 3 4 1 0 + 4 5 2 0 + 4 10 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1091) +SIAL + +> <CAS_RN> (1091) +97-59-6 + +> <CAT_NO> (1091) +05670 + +> <LONGNAME> (1091) +N-(2,5-dioxo-4-imidazolidinyl)urea + +> <MDL_NO> (1091) +MFCD00005260 + +> <MF> (1091) +C4H6N4O3 + +> <MW> (1091) +158.117 + +> <NAME> (1091) +Allantoin + +> <PURITY> (1091) +98 + +$$$$ +32458 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -0.1300 -1.9600 0.0000 N 0 0 0 0 0 0 + -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 + -1.4300 -1.0000 0.0000 N 0 0 0 0 0 0 + -1.7600 -1.9500 0.0000 C 0 0 0 0 0 0 + -0.9500 -2.5500 0.0000 C 0 0 0 0 0 0 + -0.9500 -3.5500 0.0000 C 0 0 0 0 0 0 + -0.0800 -4.0500 0.0000 O 0 0 0 0 0 0 + -1.8100 -4.0400 0.0000 N 0 0 0 0 0 0 + -2.7100 -2.2400 0.0000 C 0 0 0 0 0 0 + -2.9400 -3.2100 0.0000 O 0 0 0 0 0 0 + -3.4400 -1.5500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1092) +SIAL + +> <CAS_RN> (1092) +83-39-6 + +> <CAT_NO> (1092) +32458 + +> <LONGNAME> (1092) +1H-imidazole-4,5-dicarboxamide + +> <MDL_NO> (1092) +MFCD00047022 + +> <MF> (1092) +C5H6N4O2 + +> <MW> (1092) +154.128 + +> <NAME> (1092) +Glycarbylamide + +$$$$ +552410 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.8400 -0.7000 0.0000 N 0 0 0 0 0 0 + 0.8300 -0.7100 0.0000 C 0 0 0 0 0 0 + 0.5400 -1.6600 0.0000 N 0 0 0 0 0 0 + 1.3500 -2.2500 0.0000 C 0 0 0 0 0 0 + 2.1600 -1.6500 0.0000 C 0 0 0 0 0 0 + 3.1100 -1.9400 0.0000 N 0 0 0 0 0 0 + 1.3500 -3.2500 0.0000 C 0 0 0 0 0 0 + 2.2100 -3.7500 0.0000 O 0 0 0 0 0 0 + 0.4800 -3.7500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1093) +ALDRICH + +> <CAS_RN> (1093) +360-97-4 + +> <CAT_NO> (1093) +552410 + +> <LONGNAME> (1093) +5-amino-1H-imidazole-4-carboxamide + +> <MDL_NO> (1093) +MFCD02181040 + +> <MF> (1093) +C4H6N4O + +> <MW> (1093) +126.118 + +> <NAME> (1093) +5-Amino-4-imidazolecarboxamide + +> <PURITY> (1093) +95 + +$$$$ +53330 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 C 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 N 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 C 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 C 0 0 0 0 0 0 + -2.1500 -3.7800 0.0000 C 0 0 0 0 0 0 + -3.0200 -4.2800 0.0000 N 0 0 0 0 0 0 + -1.2800 -4.2900 0.0000 C 0 0 0 0 0 0 + -0.4100 -3.8000 0.0000 O 0 0 0 0 0 0 + -1.2900 -5.2900 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1094) +SIAL + +> <CAS_RN> (1094) +4998-57-6 + +> <CAT_NO> (1094) +53330 + +> <LONGNAME> (1094) +histidine + +> <MDL_NO> (1094) +MFCD00005208 + +> <MF> (1094) +C6H9N3O2 + +> <MW> (1094) +155.156 + +> <NAME> (1094) +DL-Histidine + +> <PURITY> (1094) +99 + +$$$$ +53290 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 C 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 N 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 C 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 C 0 0 0 0 0 0 + -2.1400 -3.7900 0.0000 C 0 0 0 0 0 0 + -3.0100 -4.2900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1095) +°C + +> <BRAND> (1095) +SIAL + +> <CAS_RN> (1095) +51-45-6 + +> <CAT_NO> (1095) +53290 + +> <LONGNAME> (1095) +2-(1H-imidazol-4-yl)ethanamine + +> <MDL_NO> (1095) +MFCD00005210 + +> <MF> (1095) +C5H9N3 + +> <MIN_BP> (1095) +167 + +> <MW> (1095) +111.147 + +> <NAME> (1095) +Histamine + +> <PURITY> (1095) +97 + +$$$$ +73767 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -1.8400 0.7000 0.0000 N 0 0 0 0 0 0 + -0.8300 0.7100 0.0000 C 0 0 0 0 0 0 + -0.5400 1.6600 0.0000 N 0 0 0 0 0 0 + -1.3500 2.2400 0.0000 C 0 0 0 0 0 0 + -2.1600 1.6400 0.0000 C 0 0 0 0 0 0 + -1.3500 3.2400 0.0000 C 0 0 0 0 0 0 + -2.2100 3.7400 0.0000 C 0 0 2 0 0 0 + -2.7800 4.0700 0.0000 H 0 0 0 0 0 0 + -3.0800 3.2500 0.0000 N 0 0 0 0 0 0 + -2.2100 4.7400 0.0000 C 0 0 0 0 0 0 + -1.3500 5.2400 0.0000 O 0 0 0 0 0 0 + -3.0800 5.2500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1096) +SIAL + +> <CAS_RN> (1096) +71-00-1 + +> <CAT_NO> (1096) +73767 + +> <LONGNAME> (1096) +L-histidine + +> <MDL_NO> (1096) +MFCD00064315 + +> <MF> (1096) +C6H9N3O2 + +> <MW> (1096) +155.156 + +> <NAME> (1096) +L-Histidine + +$$$$ +53321 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + -1.8400 0.7000 0.0000 N 0 0 0 0 0 0 + -0.8300 0.7100 0.0000 C 0 0 0 0 0 0 + -0.5400 1.6600 0.0000 N 0 0 0 0 0 0 + -1.3500 2.2400 0.0000 C 0 0 0 0 0 0 + -2.1600 1.6400 0.0000 C 0 0 0 0 0 0 + -1.3500 3.2400 0.0000 C 0 0 0 0 0 0 + -2.2100 3.7400 0.0000 C 0 0 1 0 0 0 + -2.7800 4.0700 0.0000 H 0 0 0 0 0 0 + -3.0800 3.2500 0.0000 N 0 0 0 0 0 0 + -2.2100 4.7400 0.0000 C 0 0 0 0 0 0 + -1.3500 5.2400 0.0000 O 0 0 0 0 0 0 + -3.0800 5.2500 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1097) +SIAL + +> <CAS_RN> (1097) +351-50-8 + +> <CAT_NO> (1097) +53321 + +> <LONGNAME> (1097) +D-histidine + +> <MDL_NO> (1097) +MFCD00065963 + +> <MF> (1097) +C6H9N3O2 + +> <MW> (1097) +155.156 + +> <NAME> (1097) +D-Histidine + +> <PURITY> (1097) +99 + +$$$$ +286281 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 0 0 0 0 0 0999 V2000 + -1.9300 -0.6800 0.0000 N 0 0 0 0 0 0 + -0.9200 -0.6900 0.0000 C 0 0 0 0 0 0 + -0.6000 0.2500 0.0000 C 0 0 0 0 0 0 + -1.4100 0.8500 0.0000 C 0 0 0 0 0 0 + -2.2200 0.2700 0.0000 C 0 0 0 0 0 0 + -1.4100 1.8500 0.0000 C 0 0 0 0 0 0 + -2.2800 2.3500 0.0000 C 0 0 0 0 0 0 + -2.2800 3.3500 0.0000 O 0 0 0 0 0 0 + -3.1500 1.8500 0.0000 N 0 0 0 0 0 0 + 0.3800 0.4500 0.0000 C 0 0 0 0 0 0 + 1.0400 -0.3000 0.0000 C 0 0 0 0 0 0 + 0.7200 -1.2400 0.0000 C 0 0 0 0 0 0 + -0.2500 -1.4400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 13 2 0 + 3 4 1 0 + 3 10 2 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 +M END +> <BRAND> (1098) +ALDRICH + +> <CAS_RN> (1098) +879-37-8 + +> <CAT_NO> (1098) +286281 + +> <LONGNAME> (1098) +2-(1H-indol-3-yl)acetamide + +> <MDL_NO> (1098) +MFCD00005641 + +> <MF> (1098) +C10H10N2O + +> <MW> (1098) +174.202 + +> <NAME> (1098) +Indole-3-acetamide + +> <PURITY> (1098) +98 + +$$$$ +M86685 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 0 0 0 0 0 0999 V2000 + 1.5500 -1.3400 0.0000 N 0 0 0 0 0 0 + 1.0600 -0.4600 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + -0.9100 -2.1500 0.0000 C 0 0 0 0 0 0 + -0.9200 -3.1400 0.0000 C 0 0 0 0 0 0 + -1.7800 -3.6400 0.0000 N 0 0 0 0 0 0 + -0.0500 -3.6500 0.0000 C 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.4900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 13 2 0 + 3 4 1 0 + 3 10 2 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 +M END +> <BRAND> (1099) +ALDRICH + +> <CAS_RN> (1099) +299-26-3 + +> <CAT_NO> (1099) +M86685 + +> <LONGNAME> (1099) +2-(1H-indol-3-yl)-1-methylethylamine + +> <MDL_NO> (1099) +MFCD00005654 + +> <MF> (1099) +C11H14N2 + +> <MW> (1099) +174.246 + +> <NAME> (1099) +alpha-Methyltryptamine + +> <PURITY> (1099) +99 + +$$$$ +M8002 + 10061613032D +http://www.chemnavigator.com + 13 14 0 0 0 0 0 0 0 0999 V2000 + 1.5500 -1.3400 0.0000 N 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + -0.9100 -2.1500 0.0000 C 0 0 0 0 0 0 + -0.9100 -3.1500 0.0000 C 0 0 0 0 0 0 + -1.7800 -3.6500 0.0000 N 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 2.3600 0.7000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 12 2 0 + 3 4 1 0 + 3 9 2 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 +M END +> <BRAND> (1100) +ALDRICH + +> <CAS_RN> (1100) +14490-05-2 + +> <CAT_NO> (1100) +M8002 + +> <LONGNAME> (1100) +2-(7-methyl-1H-indol-3-yl)ethylamine + +> <MDL_NO> (1100) +MFCD00069711 + +> <MF> (1100) +C11H14N2 + +> <MW> (1100) +174.246 + +> <NAME> (1100) +7-Methyltryptamine + +$$$$ +193747 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + 1.5500 -1.3400 0.0000 N 0 0 0 0 0 0 + 1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 + 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.0400 -1.6500 0.0000 C 0 0 0 0 0 0 + 0.8600 -2.0600 0.0000 C 0 0 0 0 0 0 + -0.9100 -2.1500 0.0000 C 0 0 0 0 0 0 + -0.9100 -3.1500 0.0000 C 0 0 0 0 0 0 + -1.7800 -3.6500 0.0000 N 0 0 0 0 0 0 + -0.5800 0.1100 0.0000 C 0 0 0 0 0 0 + -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 + 0.7200 1.2400 0.0000 C 0 0 0 0 0 0 + 1.3800 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 12 2 0 + 3 4 1 0 + 3 9 2 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 +M END +> <BP_UOM> (1101) +°C + +> <BRAND> (1101) +ALDRICH + +> <CAS_RN> (1101) +61-54-1 + +> <CAT_NO> (1101) +193747 + +> <FP> (1101) +365 + +> <FP_UOM> (1101) +°F + +> <LONGNAME> (1101) +2-(1H-indol-3-yl)ethanamine + +> <MDL_NO> (1101) +MFCD00005661 + +> <MF> (1101) +C10H12N2 + +> <MIN_BP> (1101) +137 + +> <MW> (1101) +160.219 + +> <NAME> (1101) +Tryptamine + +> <PURITY> (1101) +98 + +$$$$ +733040 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.6000 1.2700 0.0000 N 0 0 0 0 0 0 + 0.6400 0.9500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0600 0.0000 C 0 0 0 0 0 0 + -1.0900 0.9400 0.0000 C 0 0 0 0 0 0 + -0.2300 1.4500 0.0000 C 0 0 0 0 0 0 + -0.2200 -1.5500 0.0000 C 0 0 0 0 0 0 + -1.0800 -2.0500 0.0000 N 0 0 0 0 0 0 + 1.6100 -0.3500 0.0000 C 0 0 0 0 0 0 + 2.1900 0.4600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 11 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 3 10 1 0 + 4 5 1 0 + 4 8 1 0 + 5 6 2 0 + 6 7 1 0 + 8 9 1 0 + 10 11 2 0 +M END +> <BRAND> (1102) +ALDRICH + +> <CAS_RN> (1102) +3468-18-6 + +> <CAT_NO> (1102) +733040 + +> <LONGNAME> (1102) +1H-indol-4-ylmethylamine + +> <MDL_NO> (1102) +MFCD04973297 + +> <MF> (1102) +C9H10N2 + +> <MW> (1102) +146.192 + +> <NAME> (1102) +4-(Aminomethyl)indole + +> <PURITY> (1102) +95 + +$$$$ +754358 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.2500 -1.6100 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.0500 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.3700 -1.6100 0.0000 C 0 0 0 0 0 0 + 0.4400 -2.1900 0.0000 C 0 0 0 0 0 0 + 0.4400 -3.1900 0.0000 C 0 0 0 0 0 0 + -0.4300 -3.6900 0.0000 N 0 0 0 0 0 0 + -0.5500 0.2200 0.0000 C 0 0 0 0 0 0 + -0.0500 1.0800 0.0000 C 0 0 0 0 0 0 + 0.9500 1.0800 0.0000 C 0 0 0 0 0 0 + 1.4500 0.2100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 11 2 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (1103) +ALDRICH + +> <CAS_RN> (1103) +21109-25-1 + +> <CAT_NO> (1103) +754358 + +> <LONGNAME> (1103) +1H-indol-2-ylmethylamine + +> <MDL_NO> (1103) +MFCD03422512 + +> <MF> (1103) +C9H10N2 + +> <MW> (1103) +146.192 + +> <NAME> (1103) +2-(Aminomethyl)indole + +> <PURITY> (1103) +97 + +$$$$ +682497 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + 1.8900 -0.7700 0.0000 N 0 0 0 0 0 0 + 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 + 0.2800 -0.5900 0.0000 C 0 0 0 0 0 0 + 0.4900 -1.5800 0.0000 C 0 0 0 0 0 0 + 1.4800 -1.6800 0.0000 C 0 0 0 0 0 0 + -0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 + -0.5800 0.9100 0.0000 C 0 0 0 0 0 0 + 0.2900 1.4100 0.0000 C 0 0 0 0 0 0 + 1.1500 0.9100 0.0000 C 0 0 0 0 0 0 + -1.4400 1.4100 0.0000 C 0 0 0 0 0 0 + -1.4400 2.4100 0.0000 O 0 0 0 0 0 0 + -2.3100 0.9200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 9 2 0 + 3 4 1 0 + 3 6 2 0 + 4 5 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1104) +ALDRICH + +> <CAS_RN> (1104) +1670-87-7 + +> <CAT_NO> (1104) +682497 + +> <LONGNAME> (1104) +1H-indole-5-carboxamide + +> <MDL_NO> (1104) +MFCD07779486 + +> <MF> (1104) +C9H8N2O + +> <MW> (1104) +160.175 + +> <NAME> (1104) +1H-Indole-5-carboxamide + +> <PURITY> (1104) +97 + +$$$$ +655864 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + -0.2700 2.0300 0.0000 N 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 1.1300 1.2100 0.0000 C 0 0 0 0 0 0 + 0.7200 2.1200 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 9 2 0 + 3 4 1 0 + 3 6 2 0 + 4 5 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (1105) +ALDRICH + +> <CAS_RN> (1105) +81881-74-5 + +> <CAT_NO> (1105) +655864 + +> <LONGNAME> (1105) +1H-indol-5-ylmethanamine + +> <MDL_NO> (1105) +MFCD01719220 + +> <MF> (1105) +C9H10N2 + +> <MW> (1105) +146.192 + +> <NAME> (1105) +5-(Aminomethyl)indole + +> <PURITY> (1105) +95 + +$$$$ +754366 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.6100 1.2600 0.0000 N 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + 1.6100 -0.3600 0.0000 C 0 0 0 0 0 0 + 2.1900 0.4600 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 9 2 0 + 3 4 1 0 + 3 6 2 0 + 4 5 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 +M END +> <BRAND> (1106) +ALDRICH + +> <CAS_RN> (1106) +3468-17-5 + +> <CAT_NO> (1106) +754366 + +> <LONGNAME> (1106) +1H-indol-6-ylmethylamine + +> <MDL_NO> (1106) +MFCD06213839 + +> <MF> (1106) +C9H10N2 + +> <MW> (1106) +146.192 + +> <NAME> (1106) +6-(Aminomethyl)indole + +> <PURITY> (1106) +97 + +$$$$ +67070 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 0 0 0 0 0 0999 V2000 + -0.2900 2.0200 0.0000 N 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 1.1200 1.2200 0.0000 N 0 0 0 0 0 0 + 0.7000 2.1200 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 1.2300 -0.9700 0.0000 O 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 N 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 N 0 0 0 0 0 0 + -2.2300 -0.9600 0.0000 N 0 0 0 0 0 0 + -0.4900 -1.9600 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 10 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 + 8 12 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1107) +ALDRICH + +> <CAS_RN> (1107) +938-85-2 + +> <CAT_NO> (1107) +67070 + +> <LONGNAME> (1107) +2-amino-1-methyl-1,9-dihydro-6H-purin-6-one + +> <MDL_NO> (1107) +MFCD00042766 + +> <MF> (1107) +C6H7N5O + +> <MW> (1107) +165.154 + +> <NAME> (1107) +1-Methylguanine + +> <PURITY> (1107) +97 + +$$$$ +T9299 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.9400 -0.3200 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.5300 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5300 0.0000 C 0 0 0 0 0 0 + 1.7600 -1.9400 0.0000 N 0 0 0 0 0 0 + 2.4400 -1.1900 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0300 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5300 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0300 0.0000 N 0 0 0 0 0 0 + -0.8800 -0.5300 0.0000 C 0 0 0 0 0 0 + -0.0100 -0.0200 0.0000 O 0 0 0 0 0 0 + -1.7500 -0.0300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1108) +SIGMA + +> <CAS_RN> (1108) +10109-05-4 + +> <CAT_NO> (1108) +T9299 + +> <LONGNAME> (1108) +3-(1H-1,2,4-triazol-3-yl)alanine + +> <MDL_NO> (1108) +MFCD00055957 + +> <MF> (1108) +C5H8N4O2 + +> <MW> (1108) +156.144 + +> <NAME> (1108) +beta-(1,2,4-Triazol-3-yl)-DL-alanine + +$$$$ +392650 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.2500 1.5200 0.0000 N 0 0 0 0 0 0 + 0.9400 0.5600 0.0000 C 0 0 0 0 0 0 + 1.7500 -0.0200 0.0000 C 0 0 0 0 0 0 + 2.5600 0.5500 0.0000 C 0 0 0 0 0 0 + 2.2500 1.5200 0.0000 C 0 0 0 0 0 0 + 2.1800 2.5100 0.0000 C 0 0 0 0 0 0 + 3.2200 1.7700 0.0000 C 0 0 0 0 0 0 + 1.7500 -1.0200 0.0000 C 0 0 0 0 0 0 + 2.6100 -1.5300 0.0000 O 0 0 0 0 0 0 + 0.8800 -1.5200 0.0000 N 0 0 0 0 0 0 + 0.0100 0.9200 0.0000 C 0 0 0 0 0 0 + 0.4200 -0.2900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 11 1 0 + 2 12 1 0 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1109) +ALDRICH + +> <CAS_RN> (1109) +19805-75-5 + +> <CAT_NO> (1109) +392650 + +> <LONGNAME> (1109) +2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide + +> <MDL_NO> (1109) +MFCD00041846 + +> <MF> (1109) +C9H16N2O + +> <MW> (1109) +168.239 + +> <NAME> (1109) +2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide + +> <PURITY> (1109) +99 + +$$$$ +392588 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + 1.2500 1.5200 0.0000 N 0 0 0 0 0 0 + 0.9400 0.5600 0.0000 C 0 0 0 0 0 0 + 1.7500 -0.0200 0.0000 C 0 0 0 0 0 0 + 2.5600 0.5500 0.0000 C 0 0 0 0 0 0 + 2.2500 1.5200 0.0000 C 0 0 0 0 0 0 + 2.1800 2.5100 0.0000 C 0 0 0 0 0 0 + 3.2200 1.7700 0.0000 C 0 0 0 0 0 0 + 1.7500 -1.0200 0.0000 C 0 0 0 0 0 0 + 2.6100 -1.5300 0.0000 O 0 0 0 0 0 0 + 0.8800 -1.5200 0.0000 N 0 0 0 0 0 0 + 0.0100 0.9200 0.0000 C 0 0 0 0 0 0 + 0.4200 -0.2900 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 11 1 0 + 2 12 1 0 + 3 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1110) +ALDRICH + +> <CAS_RN> (1110) +702-96-5 + +> <CAT_NO> (1110) +392588 + +> <LONGNAME> (1110) +2,2,5,5-tetramethyl-3-pyrrolidinecarboxamide + +> <MDL_NO> (1110) +MFCD00014492 + +> <MF> (1110) +C9H18N2O + +> <MW> (1110) +170.255 + +> <NAME> (1110) +2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide + +> <PURITY> (1110) +98 + +$$$$ +115738 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.6500 0.9500 0.0000 N 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + 1.6400 0.1100 0.0000 C 0 0 0 0 0 0 + 0.9900 -0.9900 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + 0.4200 2.2200 0.0000 C 0 0 0 0 0 0 + -0.8600 2.2200 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 2 10 1 0 + 2 11 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 +M END +> <BP_UOM> (1111) +°C + +> <BRAND> (1111) +ALDRICH + +> <CAS_RN> (1111) +36768-62-4 + +> <CAT_NO> (1111) +115738 + +> <DENSITY> (1111) +0.912 + +> <FP> (1111) +167 + +> <FP_UOM> (1111) +°F + +> <LONGNAME> (1111) +2,2,6,6-tetramethyl-4-piperidinamine + +> <MAX_BP> (1111) +189 + +> <MDL_NO> (1111) +MFCD00005984 + +> <MF> (1111) +C9H20N2 + +> <MIN_BP> (1111) +188 + +> <MW> (1111) +156.271 + +> <NAME> (1111) +4-Amino-2,2,6,6-tetramethylpiperidine + +> <PURITY> (1111) +98 + +$$$$ +656518 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.6600 -0.9400 0.0000 N 0 0 0 0 0 0 + 0.2000 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0300 0.0000 C 0 0 0 0 0 0 + 0.2300 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0600 0.0000 C 0 0 0 0 0 0 + 0.2000 -2.4500 0.0000 C 0 0 0 0 0 0 + -0.6700 -2.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BRAND> (1112) +ALDRICH + +> <CAS_RN> (1112) +22990-77-8 + +> <CAT_NO> (1112) +656518 + +> <DENSITY> (1112) +0.9406 + +> <FP> (1112) +154.4 + +> <FP_UOM> (1112) +°F + +> <LONGNAME> (1112) +2-piperidinylmethanamine + +> <MDL_NO> (1112) +MFCD00129011 + +> <MF> (1112) +C6H14N2 + +> <MW> (1112) +114.191 + +> <NAME> (1112) +2-(Aminomethyl)piperidine + +> <PURITY> (1112) +97 + +$$$$ +N8105 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.6500 0.9500 0.0000 N 0 0 0 0 0 0 + -0.2200 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 1.4500 0.0000 C 0 0 0 0 0 0 + -1.9400 2.4500 0.0000 O 0 0 0 0 0 0 + -2.8100 0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1113) +ALDRICH + +> <CAS_RN> (1113) +4138-26-5 + +> <CAT_NO> (1113) +N8105 + +> <LONGNAME> (1113) +3-piperidinecarboxamide + +> <MDL_NO> (1113) +MFCD00005993 + +> <MF> (1113) +C6H12N2O + +> <MW> (1113) +128.174 + +> <NAME> (1113) +Nipecotamide + +> <PURITY> (1113) +95 + +$$$$ +I17907 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4900 1.0400 0.0000 N 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5000 -1.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -2.4600 0.0000 O 0 0 0 0 0 0 + -1.3700 -2.4600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1114) +ALDRICH + +> <CAS_RN> (1114) +39546-32-2 + +> <CAT_NO> (1114) +I17907 + +> <LONGNAME> (1114) +4-piperidinecarboxamide + +> <MDL_NO> (1114) +MFCD00038012 + +> <MF> (1114) +C6H12N2O + +> <MW> (1114) +128.174 + +> <NAME> (1114) +4-Piperidinecarboxamide + +> <PURITY> (1114) +97 + +$$$$ +A65158 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.4900 1.0400 0.0000 N 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1115) +°C + +> <BRAND> (1115) +ALDRICH + +> <CAS_RN> (1115) +7144-05-0 + +> <CAT_NO> (1115) +A65158 + +> <FP> (1115) +172.4 + +> <FP_UOM> (1115) +°F + +> <LONGNAME> (1115) +4-piperidinylmethanamine + +> <MDL_NO> (1115) +MFCD00006007 + +> <MF> (1115) +C6H14N2 + +> <MIN_BP> (1115) +200 + +> <MW> (1115) +114.191 + +> <NAME> (1115) +4-(Aminomethyl)piperidine + +> <PURITY> (1115) +96 + +$$$$ +561479 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + 0.6500 0.9500 0.0000 N 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 1 0 +M END +> <BRAND> (1116) +ALDRICH + +> <CAS_RN> (1116) +13035-19-3 + +> <CAT_NO> (1116) +561479 + +> <DENSITY> (1116) +0.945 + +> <FP> (1116) +113 + +> <FP_UOM> (1116) +°F + +> <LONGNAME> (1116) +4-piperidinylamine + +> <MDL_NO> (1116) +MFCD02179399 + +> <MF> (1116) +C5H12N2 + +> <MW> (1116) +100.164 + +> <NAME> (1116) +4-Aminopiperidine + +$$$$ +98042 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 1 0 0 0 0 0999 V2000 + -0.0600 -0.0800 0.0000 N 0 0 0 0 0 0 + 0.3000 0.8500 0.0000 C 0 0 0 0 0 0 + -0.2000 1.7100 0.0000 C 0 0 0 0 0 0 + -1.1900 1.8600 0.0000 C 0 0 0 0 0 0 + -1.9200 1.1700 0.0000 C 0 0 0 0 0 0 + -1.8500 0.1700 0.0000 C 0 0 1 0 0 0 + -1.8500 -0.4800 0.0000 H 0 0 0 0 0 0 + -1.0100 -0.3800 0.0000 C 0 0 0 0 0 0 + -1.1500 -1.3700 0.0000 O 0 0 0 0 0 0 + -2.7100 -0.3200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 6 5 1 0 + 6 7 1 6 + 6 8 1 0 + 6 10 1 0 + 8 9 2 0 +M END +> <BRAND> (1117) +SIAL + +> <CAS_RN> (1117) +21568-87-6 + +> <CAT_NO> (1117) +98042 + +> <LONGNAME> (1117) +(3S)-3-amino-2-azepanone + +> <MDL_NO> (1117) +MFCD00064476 + +> <MF> (1117) +C6H12N2O + +> <MW> (1117) +128.174 + +> <NAME> (1117) +L-(-)-alpha-Amino-epsilon-caprolactam + +$$$$ +540803 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 1 0 0 0 0 0999 V2000 + 1.9400 -0.3300 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.8500 -1.5300 0.0000 C 0 0 2 0 0 0 + 0.8500 -2.1800 0.0000 H 0 0 0 0 0 0 + 1.7600 -1.9400 0.0000 C 0 0 0 0 0 0 + 2.4400 -1.1900 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 +M END +> <BP_UOM> (1118) +°C + +> <BRAND> (1118) +ALDRICH + +> <CAS_RN> (1118) +128345-57-3 + +> <CAT_NO> (1118) +540803 + +> <DENSITY> (1118) +0.967 + +> <FP> (1118) +154.4 + +> <FP_UOM> (1118) +°F + +> <LONGNAME> (1118) +(3S)-3-pyrrolidinylamine + +> <MAX_BP> (1118) +165 + +> <MDL_NO> (1118) +MFCD00143193 + +> <MF> (1118) +C4H10N2 + +> <MIN_BP> (1118) +164 + +> <MW> (1118) +86.1368 + +> <NAME> (1118) +(S)-(-)-3-Aminopyrrolidine + +> <PURITY> (1118) +98 + +$$$$ +540781 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 1 0 0 0 0 0999 V2000 + 1.9400 -0.3300 0.0000 N 0 0 0 0 0 0 + 0.9500 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.8500 -1.5300 0.0000 C 0 0 1 0 0 0 + 0.8500 -2.1800 0.0000 H 0 0 0 0 0 0 + 1.7600 -1.9400 0.0000 C 0 0 0 0 0 0 + 2.4400 -1.1900 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 7 1 0 + 5 6 1 0 +M END +> <BP_UOM> (1119) +°C + +> <BRAND> (1119) +ALDRICH + +> <CAS_RN> (1119) +116183-82-5 + +> <CAT_NO> (1119) +540781 + +> <DENSITY> (1119) +0.984 + +> <FP> (1119) +145.4 + +> <FP_UOM> (1119) +°F + +> <LONGNAME> (1119) +(3R)-3-pyrrolidinamine + +> <MAX_BP> (1119) +165 + +> <MDL_NO> (1119) +MFCD00143190 + +> <MF> (1119) +C4H10N2 + +> <MIN_BP> (1119) +164 + +> <MW> (1119) +86.1368 + +> <NAME> (1119) +(R)-(+)-3-Aminopyrrolidine + +> <PURITY> (1119) +98 + +$$$$ +670111 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + -1.0300 1.6700 0.0000 N 0 0 0 0 0 0 + -0.2300 1.0700 0.0000 C 0 0 2 0 0 0 + 0.3400 0.7400 0.0000 H 0 0 0 0 0 0 + 0.5800 1.6500 0.0000 C 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + 0.6400 -0.4300 0.0000 O 0 0 0 0 0 0 + -1.1000 -0.4300 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 2 3 1 1 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1120) +ALDRICH + +> <CAS_RN> (1120) +62937-45-5 + +> <CAT_NO> (1120) +670111 + +> <LONGNAME> (1120) +(2R)-2-pyrrolidinecarboxamide + +> <MDL_NO> (1120) +MFCD00153457 + +> <MF> (1120) +C5H10N2O + +> <MW> (1120) +114.147 + +> <NAME> (1120) +D-Prolinamide + +> <PURITY> (1120) +99 + +$$$$ +287059 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 1 0 0 0 0 0999 V2000 + -1.0300 1.6700 0.0000 N 0 0 0 0 0 0 + -0.2300 1.0700 0.0000 C 0 0 1 0 0 0 + 0.3400 0.7400 0.0000 H 0 0 0 0 0 0 + 0.5800 1.6500 0.0000 C 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + 0.6400 -0.4300 0.0000 O 0 0 0 0 0 0 + -1.1000 -0.4300 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1121) +ALDRICH + +> <CAS_RN> (1121) +7531-52-4 + +> <CAT_NO> (1121) +287059 + +> <LONGNAME> (1121) +(2S)-2-pyrrolidinecarboxamide + +> <MDL_NO> (1121) +MFCD00005253 + +> <MF> (1121) +C5H10N2O + +> <MW> (1121) +114.147 + +> <NAME> (1121) +L-Prolinamide + +> <PURITY> (1121) +98 + +$$$$ +422886 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 1 0 0 0 0 0999 V2000 + -1.0300 1.6800 0.0000 N 0 0 0 0 0 0 + -0.2200 1.0700 0.0000 C 0 0 1 0 0 0 + 0.3400 0.7400 0.0000 H 0 0 0 0 0 0 + 0.5900 1.6500 0.0000 C 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + -1.0900 -0.4300 0.0000 N 0 0 0 0 0 0 + 2 1 1 0 + 1 6 1 0 + 2 3 1 6 + 2 4 1 0 + 2 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1122) +°C + +> <BRAND> (1122) +ALDRICH + +> <CAS_RN> (1122) +69500-64-7 + +> <CAT_NO> (1122) +422886 + +> <DENSITY> (1122) +0.933 + +> <FP> (1122) +116.6 + +> <FP_UOM> (1122) +°F + +> <LONGNAME> (1122) +(2S)-2-pyrrolidinylmethanamine + +> <MDL_NO> (1122) +MFCD00191745 + +> <MF> (1122) +C5H12N2 + +> <MIN_BP> (1122) +65 + +> <MW> (1122) +100.164 + +> <NAME> (1122) +(S)-(+)-2-(Aminomethyl)pyrrolidine + +> <PURITY> (1122) +97 + +$$$$ +C7005 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 O 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 C 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.1200 -3.6700 0.0000 O 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 +M END +> <BRAND> (1123) +SIGMA + +> <CAS_RN> (1123) +68-39-3 + +> <CAT_NO> (1123) +C7005 + +> <LONGNAME> (1123) +4-amino-3-isoxazolidinone + +> <MDL_NO> (1123) +MFCD00064323 + +> <MF> (1123) +C3H6N2O2 + +> <MW> (1123) +102.093 + +> <NAME> (1123) +DL-Cycloserine + +$$$$ +30020 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 1 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 O 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 C 0 0 2 0 0 0 + -1.2700 -2.9400 0.0000 H 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.1200 -3.6700 0.0000 O 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 8 1 0 + 6 7 2 0 +M END +> <BRAND> (1124) +SIGMA + +> <CAS_RN> (1124) +68-41-7 + +> <CAT_NO> (1124) +30020 + +> <LONGNAME> (1124) +(4R)-4-amino-3-isoxazolidinone + +> <MDL_NO> (1124) +MFCD00005353 + +> <MF> (1124) +C3H6N2O2 + +> <MW> (1124) +102.093 + +> <NAME> (1124) +D-Cycloserine + +> <PURITY> (1124) +96 + +$$$$ +C1159 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 1 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 N 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 O 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 C 0 0 1 0 0 0 + -1.2700 -2.9400 0.0000 H 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.1200 -3.6700 0.0000 O 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 8 1 0 + 6 7 2 0 +M END +> <BRAND> (1125) +SIGMA + +> <CAS_RN> (1125) +339-72-0 + +> <CAT_NO> (1125) +C1159 + +> <LONGNAME> (1125) +(4S)-4-amino-3-isoxazolidinone + +> <MDL_NO> (1125) +MFCD00064324 + +> <MF> (1125) +C3H6N2O2 + +> <MW> (1125) +102.093 + +> <NAME> (1125) +L-Cycloserine + +$$$$ +608734 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 +M ISO 2 1 14 4 14 +M END +> <BRAND> (1126) +ALDRICH + +> <CAT_NO> (1126) +608734 + +> <LONGNAME> (1126) +urea + +> <MDL_NO> (1126) +MFCD00198124 + +> <MF> (1126) +CH414N2O + +> <MW> (1126) +60.0483 + +> <NAME> (1126) +Urea-14N2 + +$$$$ +276901 + 10061613032D +http://www.chemnavigator.com + 4 2 0 0 0 0 0 0 0 0999 V2000 + 2.8800 1.6600 0.0000 Na 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 2.0200 1.1600 0.0000 N 0 0 0 0 0 0 + 2 3 1 0 + 3 4 3 0 +M END +> <BRAND> (1127) +ALDRICH + +> <CAS_RN> (1127) +20611-81-8 + +> <CAT_NO> (1127) +276901 + +> <MDL_NO> (1127) +A_____276901 + +> <MF> (1127) +CN2Na2 + +> <MW> (1127) +66.038 + +> <NAME> (1127) +Disodium cyanamide + +> <PURITY> (1127) +95 + +$$$$ +O2751 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 3.3200 1.9100 0.0000 Na 0 0 0 0 0 0 + 0.1200 0.4400 0.0000 N 0 0 0 0 0 0 + 0.9900 0.9400 0.0000 C 0 0 0 0 0 0 + 0.9900 1.9400 0.0000 O 0 0 0 0 0 0 + 1.8500 0.4400 0.0000 C 0 0 0 0 0 0 + 2.7200 0.9400 0.0000 O 0 0 0 0 0 0 + 1.8500 -0.5600 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M CHG 2 1 1 7 -1 +M END +> <BRAND> (1128) +SIGMA + +> <CAS_RN> (1128) +565-73-1 + +> <CAT_NO> (1128) +O2751 + +> <LONGNAME> (1128) +sodium amino(oxo)acetate + +> <MDL_NO> (1128) +MFCD00044553 + +> <MF> (1128) +C2H2NO3Na + +> <MW> (1128) +111.033 + +> <NAME> (1128) +Sodium oxamate + +> <PURITY> (1128) +98 + +$$$$ +219517 + 10061613032D +http://www.chemnavigator.com + 7 4 0 0 0 0 0 0 0 0999 V2000 + 0.0100 3.6500 0.0000 Na 0 0 0 0 0 0 + -0.5400 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3300 1.1500 0.0000 C 0 0 0 0 0 0 + 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 + -0.5400 2.6500 0.0000 O 0 0 0 0 0 0 + 1.2000 2.6400 0.0000 O 0 0 0 0 0 0 + 0.0100 4.6500 0.0000 O 0 0 0 0 0 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M CHG 2 1 1 6 -1 +M END +> <BRAND> (1129) +ALDRICH + +> <CAS_RN> (1129) +207300-76-3 + +> <CAT_NO> (1129) +219517 + +> <LONGNAME> (1129) +sodium aminoacetate hydrate + +> <MDL_NO> (1129) +MFCD00150683 + +> <MF> (1129) +C2H4NNaO2 + +> <MW> (1129) +115.064 + +> <NAME> (1129) +Glycine sodium salt hydrate + +> <PURITY> (1129) +98 + +$$$$ +11195 + 10061613032D +http://www.chemnavigator.com + 12 9 0 0 1 0 0 0 0 0999 V2000 + 3.8900 -2.2600 0.0000 Na 0 0 0 0 0 0 + 0.8300 -1.5700 0.0000 N 0 0 0 0 0 0 + 1.7000 -1.0700 0.0000 C 0 0 1 0 0 0 + 2.2600 -0.7400 0.0000 H 0 0 0 0 0 0 + 1.7000 -0.0700 0.0000 C 0 0 0 0 0 0 + 0.8300 0.4400 0.0000 C 0 0 0 0 0 0 + 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 + -0.0300 -0.0600 0.0000 O 0 0 0 0 0 0 + 2.5600 -1.5700 0.0000 C 0 0 0 0 0 0 + 3.4300 -1.0700 0.0000 O 0 0 0 0 0 0 + 2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 + 4.7600 -2.7600 0.0000 O 0 0 0 0 0 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M CHG 2 1 1 11 -1 +M END +> <BRAND> (1130) +ALDRICH + +> <CAS_RN> (1130) +323194-76-9 + +> <CAT_NO> (1130) +11195 + +> <LONGNAME> (1130) +sodium (2S)-2-amino-3-carboxypropanoate hydrate + +> <MDL_NO> (1130) +MFCD00152960 + +> <MF> (1130) +C4H6NNaO4 · H2O + +> <MW> (1130) +173.101 + +> <NAME> (1130) +L-Aspartic acid sodium salt monohydrate + +> <PURITY> (1130) +99 + +$$$$ +363596 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -2.0000 1.7400 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BP_UOM> (1131) +°C + +> <BRAND> (1131) +ALDRICH + +> <CAS_RN> (1131) +1068-21-9 + +> <CAT_NO> (1131) +363596 + +> <FP> (1131) +235.4 + +> <FP_UOM> (1131) +°F + +> <LONGNAME> (1131) +diethyl amidophosphate + +> <MDL_NO> (1131) +MFCD00015676 + +> <MF> (1131) +C4H12NO3P + +> <MIN_BP> (1131) +140 + +> <MW> (1131) +153.118 + +> <NAME> (1131) +Diethyl phosphoramidate + +> <PURITY> (1131) +98 + +$$$$ +292869 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 7 1 0 + 1 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (1132) +ALDRICH + +> <CAS_RN> (1132) +1071-23-4 + +> <CAT_NO> (1132) +292869 + +> <LONGNAME> (1132) +2-aminoethyl dihydrogen phosphate + +> <MDL_NO> (1132) +MFCD00008178 + +> <MF> (1132) +C2H8NO4P + +> <MW> (1132) +141.064 + +> <NAME> (1132) +2-Aminoethyl dihydrogen phosphate + +> <PURITY> (1132) +98 + +$$$$ +367397 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1133) +ALDRICH + +> <CAS_RN> (1133) +14047-23-5 + +> <CAT_NO> (1133) +367397 + +> <LONGNAME> (1133) +1-aminopropylphosphonic acid + +> <MDL_NO> (1133) +MFCD00015404 + +> <MF> (1133) +C3H10NO3P + +> <MW> (1133) +139.091 + +> <NAME> (1133) +(1-Aminopropyl)phosphonic acid + +> <PURITY> (1133) +98 + +$$$$ +A4910 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + -0.8600 0.5100 0.0000 O 0 0 0 0 0 0 + 0.5100 0.8600 0.0000 O 0 0 0 0 0 0 + -0.5100 -0.8600 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 + 1.7200 -2.0100 0.0000 C 0 0 0 0 0 0 + 1.7200 -3.0100 0.0000 O 0 0 0 0 0 0 + 2.5900 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1134) +SIGMA + +> <CAS_RN> (1134) +20263-06-3 + +> <CAT_NO> (1134) +A4910 + +> <LONGNAME> (1134) +3-phosphonoalanine + +> <MDL_NO> (1134) +MFCD00014350 + +> <MF> (1134) +C3H8NO5P + +> <MW> (1134) +169.074 + +> <NAME> (1134) +DL-2-Amino-3-phosphonopropionic acid + +$$$$ +A0664 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1135) +SIGMA + +> <CAS_RN> (1135) +35622-27-6 + +> <CAT_NO> (1135) +A0664 + +> <LONGNAME> (1135) +4-aminobutylphosphonic acid + +> <MDL_NO> (1135) +MFCD00063426 + +> <MF> (1135) +C4H12NO3P + +> <MW> (1135) +153.118 + +> <NAME> (1135) +4-Aminobutylphosphonic acid + +> <PURITY> (1135) +99 + +$$$$ +268615 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1136) +ALDRICH + +> <CAS_RN> (1136) +13138-33-5 + +> <CAT_NO> (1136) +268615 + +> <LONGNAME> (1136) +3-aminopropylphosphonic acid + +> <MDL_NO> (1136) +MFCD00008222 + +> <MF> (1136) +C3H10NO3P + +> <MW> (1136) +139.091 + +> <NAME> (1136) +3-Aminopropylphosphonic acid + +> <PURITY> (1136) +98 + +$$$$ +268674 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1137) +ALDRICH + +> <CAS_RN> (1137) +2041-14-7 + +> <CAT_NO> (1137) +268674 + +> <LONGNAME> (1137) +2-aminoethylphosphonic acid + +> <MDL_NO> (1137) +MFCD00008182 + +> <MF> (1137) +C2H8NO3P + +> <MW> (1137) +125.064 + +> <NAME> (1137) +2-Aminoethylphosphonic acid + +> <PURITY> (1137) +99 + +$$$$ +A154 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 2 0 0 0 + -2.2900 0.3300 0.0000 H 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 1.5100 0.0000 O 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 6 5 1 0 + 6 7 1 1 + 6 8 1 0 + 6 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1138) +ALDRICH + +> <CAS_RN> (1138) +23052-80-4 + +> <CAT_NO> (1138) +A154 + +> <LONGNAME> (1138) +(2R)-2-amino-3-phosphonopropanoic acid + +> <MDL_NO> (1138) +MFCD00083169 + +> <MF> (1138) +C3H8NO5P + +> <MW> (1138) +169.074 + +> <NAME> (1138) +L-(+)-2-Amino-3-phosphonopropionic acid + +$$$$ +324817 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 +M END +> <BRAND> (1139) +ALDRICH + +> <CAS_RN> (1139) +1066-51-9 + +> <CAT_NO> (1139) +324817 + +> <LONGNAME> (1139) +aminomethylphosphonic acid + +> <MDL_NO> (1139) +MFCD00008105 + +> <MF> (1139) +CH6NO3P + +> <MW> (1139) +111.037 + +> <NAME> (1139) +(Aminomethyl)phosphonic acid + +> <PURITY> (1139) +99 + +$$$$ +471895 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 1 1 0 + 5 6 1 1 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1140) +ALDRICH + +> <CAS_RN> (1140) +98048-99-8 + +> <CAT_NO> (1140) +471895 + +> <LONGNAME> (1140) +(1S)-1-aminopropylphosphonic acid + +> <MDL_NO> (1140) +MFCD00799472 + +> <MF> (1140) +C3H10NO3P + +> <MW> (1140) +139.091 + +> <NAME> (1140) +(1S)-(+)-(1-Aminopropyl)phosphonic acid + +> <PURITY> (1140) +98 + +$$$$ +367559 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 1 1 0 + 5 6 1 1 + 5 7 1 0 + 5 8 1 0 +M END +> <BRAND> (1141) +ALDRICH + +> <CAS_RN> (1141) +66068-76-6 + +> <CAT_NO> (1141) +367559 + +> <LONGNAME> (1141) +(1S)-1-aminoethylphosphonic acid + +> <MDL_NO> (1141) +MFCD00066503 + +> <MF> (1141) +C2H8NO3P + +> <MW> (1141) +125.064 + +> <NAME> (1141) +(S)-(+)-1-Aminoethylphosphonic acid + +> <PURITY> (1141) +99 + +$$$$ +471860 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 1 1 0 + 5 6 1 6 + 5 7 1 0 + 5 8 1 0 + 8 9 1 0 + 8 10 1 0 +M END +> <BRAND> (1142) +ALDRICH + +> <CAS_RN> (1142) +66254-56-6 + +> <CAT_NO> (1142) +471860 + +> <LONGNAME> (1142) +(1R)-1-amino-2-methylpropylphosphonic acid + +> <MDL_NO> (1142) +MFCD00797884 + +> <MF> (1142) +C4H12NO3P + +> <MW> (1142) +153.118 + +> <NAME> (1142) +(1R)-(+)-(1-Amino-2-methylpropyl)phosphonic acid + +> <PURITY> (1142) +98 + +$$$$ +06655 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 1 1 0 + 5 6 1 6 + 5 7 1 0 + 5 8 1 0 +M END +> <BRAND> (1143) +SIAL + +> <CAS_RN> (1143) +60687-36-7 + +> <CAT_NO> (1143) +06655 + +> <LONGNAME> (1143) +(1R)-1-aminoethylphosphonic acid + +> <MDL_NO> (1143) +MFCD00066502 + +> <MF> (1143) +C2H8NO3P + +> <MW> (1143) +125.064 + +> <NAME> (1143) +(R)-(-)-1-Aminoethylphosphonic acid + +> <PURITY> (1143) +97 + +$$$$ +50932 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 3.3200 1.9100 0.0000 P 0 0 0 0 0 0 + 3.8100 1.0400 0.0000 O 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 4.1800 2.4000 0.0000 O 0 0 0 0 0 0 + 2.8200 2.7700 0.0000 O 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 N 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1144) +SIAL + +> <CAS_RN> (1144) +5423-22-3 + +> <CAT_NO> (1144) +50932 + +> <LONGNAME> (1144) +phosphoric acid compound with guanidine (1:1) + +> <MDL_NO> (1144) +MFCD00066148 + +> <MF> (1144) +CH5N3 · H3PO4 + +> <MW> (1144) +157.066 + +> <NAME> (1144) +Guanidine phosphate monobasic + +> <PURITY> (1144) +98 + +$$$$ +51462 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 3.3200 1.9100 0.0000 P 0 0 0 0 0 0 + 3.8100 1.0400 0.0000 O 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 4.1800 2.4000 0.0000 O 0 0 0 0 0 0 + 2.8200 2.7700 0.0000 O 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 O 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1145) +ALDRICH + +> <CAS_RN> (1145) +4861-19-2 + +> <CAT_NO> (1145) +51462 + +> <LONGNAME> (1145) +phosphoric acid compound with urea (1:1) + +> <MDL_NO> (1145) +MFCD00012602 + +> <MF> (1145) +CH4N2O · H3PO4 + +> <MW> (1145) +158.051 + +> <NAME> (1145) +Urea phosphate salt + +> <PURITY> (1145) +98 + +$$$$ +741396 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 4.0200 -2.3300 0.0000 P 0 0 0 0 0 0 + 3.5200 -3.2000 0.0000 O 0 0 0 0 0 0 + 3.1500 -1.8300 0.0000 O 0 0 0 0 0 0 + 4.8800 -2.8300 0.0000 O 0 0 0 0 0 0 + 4.5200 -1.4700 0.0000 O 0 0 0 0 0 0 + 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 + 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 + 1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 + 2.8500 -0.3600 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 +M END +> <BRAND> (1146) +ALDRICH + +> <CAS_RN> (1146) +121092-93-1 + +> <CAT_NO> (1146) +741396 + +> <LONGNAME> (1146) +phosphoric acid compound with 2-propen-1-amine (1:1) + +> <MDL_NO> (1146) +MFCD20527197 + +> <MF> (1146) +C3H10NO4P + +> <MW> (1146) +155.09 + +> <NAME> (1146) +Allylamine dihydrogen phosphate + +> <PURITY> (1146) +95 + +$$$$ +33395 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.7300 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 5 1 0 + 1 6 1 0 + 3 4 1 0 + 6 7 1 0 +M END +> <BRAND> (1147) +SIAL + +> <CAS_RN> (1147) +10265-92-6 + +> <CAT_NO> (1147) +33395 + +> <FP> (1147) +413.6 + +> <FP_UOM> (1147) +°F + +> <LONGNAME> (1147) +O,S-dimethyl amidothiophosphate + +> <MDL_NO> (1147) +MFCD00041808 + +> <MF> (1147) +C2H8NO2PS + +> <MW> (1147) +141.131 + +> <NAME> (1147) +Methamidophos + +$$$$ +91588 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 S 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 8 1 0 + 1 9 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1148) +SIAL + +> <CAS_RN> (1148) +94317-64-3 + +> <CAT_NO> (1148) +91588 + +> <LONGNAME> (1148) +N-butylphosphorothioic triamide + +> <MDL_NO> (1148) +MFCD00269941 + +> <MF> (1148) +C4H14N3PS + +> <MW> (1148) +167.215 + +> <NAME> (1148) +N-(n-Butyl)thiophosphoric triamide + +> <PURITY> (1148) +98 + +$$$$ +697427 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 8 1 0 + 2 3 1 0 + 2 4 1 0 + 5 6 1 0 + 5 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1149) +ALDRICH + +> <CAS_RN> (1149) +1053657-14-9 + +> <CAT_NO> (1149) +697427 + +> <DENSITY> (1149) +0.872 + +> <FP> (1149) +109.4 + +> <FP_UOM> (1149) +°F + +> <LONGNAME> (1149) +2-(diisopropylphosphino)ethylamine + +> <MDL_NO> (1149) +MFCD11044863 + +> <MF> (1149) +C8H20NP + +> <MW> (1149) +161.227 + +> <NAME> (1149) +2-(Diisopropylphosphino)ethylamine + +$$$$ +68916 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.4500 1.5200 0.0000 S 0 0 0 0 0 0 + -1.9500 2.3800 0.0000 O 0 0 0 0 0 0 + -0.5800 2.0200 0.0000 C 0 0 0 0 0 0 + -2.3200 1.0200 0.0000 N 0 0 0 0 0 0 + -0.9500 0.6500 0.0000 C 0 0 0 0 0 0 + -1.4500 -0.2200 0.0000 C 0 0 0 0 0 0 + -0.9500 -1.0800 0.0000 C 0 0 0 0 0 0 + 0.0500 -1.0800 0.0000 C 0 0 0 0 0 0 + 0.5500 -0.2200 0.0000 C 0 0 0 0 0 0 + 0.0500 0.6500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (1150) +ALDRICH + +> <CAS_RN> (1150) +60933-65-5 + +> <CAT_NO> (1150) +68916 + +> <LONGNAME> (1150) +(methylsulfonimidoyl)benzene + +> <MDL_NO> (1150) +MFCD00151460 + +> <MF> (1150) +C7H9NOS + +> <MW> (1150) +155.221 + +> <NAME> (1150) +(R)-(-)-S-Methyl-S-phenylsulfoximine + +> <PURITY> (1150) +99 + +$$$$ +86055 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 4.3300 0.4900 0.0000 O 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1151) +ALDRICH + +> <CAS_RN> (1151) +175476-52-5 + +> <CAT_NO> (1151) +86055 + +> <LONGNAME> (1151) +4-(aminosulfonyl)butanoic acid + +> <MDL_NO> (1151) +MFCD01075007 + +> <MF> (1151) +C4H9NO4S + +> <MW> (1151) +167.186 + +> <NAME> (1151) +4-Sulfamoylbutyric acid + +> <PURITY> (1151) +90 + +$$$$ +269034 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 +M END +> <BRAND> (1152) +ALDRICH + +> <CAS_RN> (1152) +3144-09-0 + +> <CAT_NO> (1152) +269034 + +> <LONGNAME> (1152) +methanesulfonamide + +> <MDL_NO> (1152) +MFCD00007940 + +> <MF> (1152) +CH5NO2S + +> <MW> (1152) +95.1222 + +> <NAME> (1152) +Methanesulfonamide + +> <PURITY> (1152) +98 + +$$$$ +257990 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (1153) +ALDRICH + +> <CAS_RN> (1153) +88-19-7 + +> <CAT_NO> (1153) +257990 + +> <LONGNAME> (1153) +2-methylbenzenesulfonamide + +> <MDL_NO> (1153) +MFCD00007934 + +> <MF> (1153) +C7H9NO2S + +> <MW> (1153) +171.22 + +> <NAME> (1153) +o-Toluenesulfonamide + +> <PURITY> (1153) +99 + +$$$$ +245887 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2300 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (1154) +ALDRICH + +> <CAS_RN> (1154) +3306-62-5 + +> <CAT_NO> (1154) +245887 + +> <LONGNAME> (1154) +2-aminobenzenesulfonamide + +> <MDL_NO> (1154) +MFCD00007932 + +> <MF> (1154) +C6H8N2O2S + +> <MW> (1154) +172.208 + +> <NAME> (1154) +2-Aminobenzenesulfonamide + +> <PURITY> (1154) +98 + +$$$$ +724696 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 -1.4500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 7 11 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (1155) +ALDRICH + +> <CAS_RN> (1155) +98-18-0 + +> <CAT_NO> (1155) +724696 + +> <LONGNAME> (1155) +3-aminobenzenesulfonamide + +> <MDL_NO> (1155) +MFCD00035781 + +> <MF> (1155) +C6H8N2O2S + +> <MW> (1155) +172.208 + +> <NAME> (1155) +3-Aminobenzenesulfonamide + +> <PURITY> (1155) +98 + +$$$$ +105902 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (1156) +ALDRICH + +> <CAS_RN> (1156) +70-55-3 + +> <CAT_NO> (1156) +105902 + +> <FP> (1156) +395.6 + +> <FP_UOM> (1156) +°F + +> <LONGNAME> (1156) +4-methylbenzenesulfonamide + +> <MDL_NO> (1156) +MFCD00011692 + +> <MF> (1156) +C7H9NO2S + +> <MW> (1156) +171.22 + +> <NAME> (1156) +p-Toluenesulfonamide + +> <PURITY> (1156) +98 + +$$$$ +240346 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (1157) +ALDRICH + +> <CAS_RN> (1157) +63-74-1 + +> <CAT_NO> (1157) +240346 + +> <LONGNAME> (1157) +4-aminobenzenesulfonamide + +> <MDL_NO> (1157) +MFCD00007939 + +> <MF> (1157) +C6H8N2O2S + +> <MW> (1157) +172.208 + +> <NAME> (1157) +Sulfanilamide + +> <PURITY> (1157) +99 + +$$$$ +108146 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 C 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (1158) +ALDRICH + +> <CAS_RN> (1158) +98-10-2 + +> <CAT_NO> (1158) +108146 + +> <LONGNAME> (1158) +benzenesulfonamide + +> <MDL_NO> (1158) +MFCD00007930 + +> <MF> (1158) +C6H7NO2S + +> <MW> (1158) +157.193 + +> <NAME> (1158) +Benzenesulfonamide + +> <PURITY> (1158) +98 + +$$$$ +17108 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -1.5200 -1.4500 0.0000 S 0 0 0 0 0 0 + -2.0200 -0.5800 0.0000 O 0 0 0 0 0 0 + -1.0200 -2.3200 0.0000 O 0 0 0 0 0 0 + -2.3800 -1.9500 0.0000 N 0 0 0 0 0 0 + -0.6500 -0.9500 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.4500 0.0000 N 0 0 0 0 0 0 + 1.0800 -0.9500 0.0000 C 0 0 0 0 0 0 + 1.0800 0.0500 0.0000 C 0 0 0 0 0 0 + 0.2200 0.5500 0.0000 C 0 0 0 0 0 0 + -0.6500 0.0500 0.0000 C 0 0 0 0 0 0 + 1.9400 0.5500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 +M END +> <BRAND> (1159) +ALDRICH + +> <CAS_RN> (1159) +65938-77-4 + +> <CAT_NO> (1159) +17108 + +> <LONGNAME> (1159) +5-methyl-2-pyridinesulfonamide + +> <MDL_NO> (1159) +MFCD00661363 + +> <MF> (1159) +C6H8N2O2S + +> <MW> (1159) +172.208 + +> <NAME> (1159) +5-Methyl-2-pyridinesulfonamide + +> <PURITY> (1159) +97 + +$$$$ +706655 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.2500 0.9000 0.0000 S 0 0 0 0 0 0 + -1.7500 0.0300 0.0000 O 0 0 0 0 0 0 + -2.7500 1.7700 0.0000 O 0 0 0 0 0 0 + -3.1200 0.4000 0.0000 N 0 0 0 0 0 0 + -1.3900 1.4000 0.0000 C 0 0 0 0 0 0 + -0.4600 0.9900 0.0000 S 0 0 0 0 0 0 + 0.2000 1.7400 0.0000 C 0 0 0 0 0 0 + -0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -1.2800 2.3900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 9 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1160) +ALDRICH + +> <CAS_RN> (1160) +6339-87-3 + +> <CAT_NO> (1160) +706655 + +> <LONGNAME> (1160) +2-thiophenesulfonamide + +> <MDL_NO> (1160) +MFCD00185853 + +> <MF> (1160) +C4H5NO2S2 + +> <MW> (1160) +163.221 + +> <NAME> (1160) +2-Thiophenesulfonamide + +> <PURITY> (1160) +96 + +$$$$ +674060 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + -1.3700 0.3700 0.0000 O 0 0 0 0 0 0 + -0.3700 -1.3700 0.0000 O 0 0 0 0 0 0 + -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 5 7 1 0 + 6 7 1 0 +M END +> <BRAND> (1161) +ALDRICH + +> <CAS_RN> (1161) +154350-28-4 + +> <CAT_NO> (1161) +674060 + +> <LONGNAME> (1161) +cyclopropanesulfonamide + +> <MDL_NO> (1161) +MFCD08705286 + +> <MF> (1161) +C3H7NO2S + +> <MW> (1161) +121.16 + +> <NAME> (1161) +Cyclopropanesulfonamide + +> <PURITY> (1161) +97 + +$$$$ +211370 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 +M END +> <BRAND> (1162) +ALDRICH + +> <CAS_RN> (1162) +7803-58-9 + +> <CAT_NO> (1162) +211370 + +> <DENSITY> (1162) +1.611 + +> <LONGNAME> (1162) +sulfamide + +> <MDL_NO> (1162) +MFCD00011606 + +> <MF> (1162) +H4N2O2S + +> <MW> (1162) +96.11 + +> <NAME> (1162) +Sulfamide + +> <PURITY> (1162) +99 + +$$$$ +481505 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 +M END +> <BRAND> (1163) +ALDRICH + +> <CAS_RN> (1163) +5329-14-6 + +> <CAT_NO> (1163) +481505 + +> <DENSITY> (1163) +2.151 + +> <LONGNAME> (1163) +sulfamic acid + +> <MDL_NO> (1163) +MFCD00011603 + +> <MF> (1163) +H3NO3S + +> <MW> (1163) +97.0947 + +> <NAME> (1163) +Sulfamic acid + +> <PURITY> (1163) +99.999 + +$$$$ +09960 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + 1.1500 0.6600 0.0000 S 0 0 0 0 0 0 + 0.6500 1.5300 0.0000 O 0 0 0 0 0 0 + 1.6500 -0.2100 0.0000 O 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 2.0200 1.1600 0.0000 O 0 0 0 0 0 0 + 2.8800 1.6600 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 +M END +> <BRAND> (1164) +FLUKA + +> <CAS_RN> (1164) +7773-06-0 + +> <CAT_NO> (1164) +09960 + +> <LONGNAME> (1164) +sulfamic acid ammoniate + +> <MDL_NO> (1164) +MFCD00011429 + +> <MF> (1164) +H6N2O3S + +> <MW> (1164) +114.125 + +> <NAME> (1164) +Ammonium sulfamate + +> <PURITY> (1164) +99 + +$$$$ +383120 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 +M END +> <BRAND> (1165) +FLUKA + +> <CAS_RN> (1165) +5329-14-6 + +> <CAT_NO> (1165) +383120 + +> <DENSITY> (1165) +2.151 + +> <LONGNAME> (1165) +sulfamic acid + +> <MDL_NO> (1165) +MFCD00011603 + +> <MF> (1165) +H3NO3S + +> <MW> (1165) +97.0947 + +> <NAME> (1165) +Sulfamic acid + +> <PURITY> (1165) +99.3 + +$$$$ +B3809 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.5900 0.0000 S 0 0 0 0 0 0 + -1.5100 1.4500 0.0000 O 0 0 0 0 0 0 + -2.5100 -0.2800 0.0000 O 0 0 0 0 0 0 + -2.8800 1.0900 0.0000 N 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1400 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5900 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0900 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 6 1 0 + 4 5 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (1166) +ALDRICH + +> <CAS_RN> (1166) +80-17-1 + +> <CAT_NO> (1166) +B3809 + +> <LONGNAME> (1166) +benzenesulfonohydrazide + +> <MDL_NO> (1166) +MFCD00007583 + +> <MF> (1166) +C6H8N2O2S + +> <MW> (1166) +172.208 + +> <NAME> (1166) +Benzenesulfonyl hydrazide + +> <PURITY> (1166) +98 + +$$$$ +06720 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1167) +ALDRICH + +> <CAS_RN> (1167) +926-39-6 + +> <CAT_NO> (1167) +06720 + +> <LONGNAME> (1167) +2-aminoethyl hydrogen sulfate + +> <MDL_NO> (1167) +MFCD00008179 + +> <MF> (1167) +C2H7NO4S + +> <MW> (1167) +141.148 + +> <NAME> (1167) +2-Aminoethyl hydrogen sulfate + +> <PURITY> (1167) +98 + +$$$$ +A76109 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1168) +ALDRICH + +> <CAS_RN> (1168) +3687-18-1 + +> <CAT_NO> (1168) +A76109 + +> <LONGNAME> (1168) +3-amino-1-propanesulfonic acid + +> <MDL_NO> (1168) +MFCD00008225 + +> <MF> (1168) +C3H9NO3S + +> <MW> (1168) +139.175 + +> <NAME> (1168) +3-Amino-1-propanesulfonic acid + +> <PURITY> (1168) +97 + +$$$$ +W381306 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1169) +ALDRICH + +> <CAS_RN> (1169) +107-35-7 + +> <CAT_NO> (1169) +W381306 + +> <LONGNAME> (1169) +2-aminoethanesulfonic acid + +> <MDL_NO> (1169) +MFCD00008197 + +> <MF> (1169) +C2H7NO3S + +> <MW> (1169) +125.148 + +> <NAME> (1169) +Taurine + +> <PURITY> (1169) +98 + +$$$$ +127442 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 5 6 1 0 +M END +> <BRAND> (1170) +ALDRICH + +> <CAS_RN> (1170) +13881-91-9 + +> <CAT_NO> (1170) +127442 + +> <LONGNAME> (1170) +aminomethanesulfonic acid + +> <MDL_NO> (1170) +MFCD00008124 + +> <MF> (1170) +CH5NO3S + +> <MW> (1170) +111.122 + +> <NAME> (1170) +Aminomethanesulfonic acid + +> <PURITY> (1170) +97 + +$$$$ +M53701 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 0 0 0 0 0 0999 V2000 + 3.3200 1.9100 0.0000 S 0 0 0 0 0 0 + 2.8200 2.7700 0.0000 O 0 0 0 0 0 0 + 3.8100 1.0400 0.0000 O 0 0 0 0 0 0 + 2.4500 1.4100 0.0000 O 0 0 0 0 0 0 + 4.1800 2.4000 0.0000 O 0 0 0 0 0 0 + 0.1600 0.3800 0.0000 N 0 0 0 0 0 0 + 1.0300 0.8700 0.0000 C 0 0 0 0 0 0 + 1.0300 1.8700 0.0000 N 0 0 0 0 0 0 + 1.8900 0.3700 0.0000 O 0 0 0 0 0 0 + 1.8900 -0.6200 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1171) +ALDRICH + +> <CAS_RN> (1171) +29427-58-5 + +> <CAT_NO> (1171) +M53701 + +> <LONGNAME> (1171) +sulfuric acid compound with methyl imidocarbamate (1:1) + +> <MDL_NO> (1171) +MFCD00013132 + +> <MF> (1171) +C2H6N2O · H2SO4 + +> <MW> (1171) +172.162 + +> <NAME> (1171) +o-Methylisourea bisulfate + +> <PURITY> (1171) +99 + +$$$$ +279994 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 0.0100 5.1500 0.0000 S 0 0 0 0 0 0 + -0.9900 5.1500 0.0000 O 0 0 0 0 0 0 + 1.0100 5.1400 0.0000 O 0 0 0 0 0 0 + 0.0100 4.1500 0.0000 O 0 0 0 0 0 0 + 0.0100 6.1500 0.0000 O 0 0 0 0 0 0 + -0.4900 0.6500 0.0000 N 0 0 0 0 0 0 + 0.3700 1.1500 0.0000 C 0 0 0 0 0 0 + 0.3800 2.1500 0.0000 C 0 0 0 0 0 0 + 0.3800 3.1500 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 3 0 +M END +> <BRAND> (1172) +ALDRICH + +> <CAS_RN> (1172) +151-63-3 + +> <CAT_NO> (1172) +279994 + +> <LONGNAME> (1172) +sulfuric acid compound with aminoacetonitrile (1:1) + +> <MDL_NO> (1172) +MFCD00012851 + +> <MF> (1172) +C2H4N2 · H2SO4 + +> <MW> (1172) +154.147 + +> <NAME> (1172) +Aminoacetonitrile hydrogensulfate + +> <PURITY> (1172) +97 + +$$$$ +216046 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 S 0 0 0 0 0 0 + -2.8200 -2.7700 0.0000 O 0 0 0 0 0 0 + -3.8100 -1.0400 0.0000 O 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -4.1800 -2.4000 0.0000 O 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 +M END +> <BRAND> (1173) +SIAL + +> <CAS_RN> (1173) +10034-93-2 + +> <CAT_NO> (1173) +216046 + +> <DENSITY> (1173) +1.37 + +> <LONGNAME> (1173) +sulfuric acid compound with hydrazine (1:1) + +> <MDL_NO> (1173) +MFCD00044873 + +> <MF> (1173) +H4N2 · H2SO4 + +> <MW> (1173) +130.125 + +> <NAME> (1173) +Hydrazine sulfate salt + +> <PURITY> (1173) +99 + +$$$$ +H4766 + 10061613032D +http://www.chemnavigator.com + 9 6 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 S 0 0 0 0 0 0 + -2.8200 -2.7700 0.0000 O 0 0 0 0 0 0 + -3.8100 -1.0400 0.0000 O 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -4.1800 -2.4000 0.0000 O 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + -5.0500 -2.9000 0.0000 N 0 0 0 0 0 0 + -5.9200 -3.4000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (1174) +ALDRICH + +> <CAS_RN> (1174) +13464-80-7 + +> <CAT_NO> (1174) +H4766 + +> <LONGNAME> (1174) +sulfuric acid compound with hydrazine (1:2) + +> <MDL_NO> (1174) +MFCD00067695 + +> <MF> (1174) +H4N2 · .5H2SO4 + +> <MW> (1174) +162.17 + +> <NAME> (1174) +Hydrazine hemisulfate salt + +> <PURITY> (1174) +98 + +$$$$ +455865 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 S 0 0 0 0 0 0 + -2.8200 -2.7700 0.0000 O 0 0 0 0 0 0 + -3.8100 -1.0400 0.0000 O 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -4.1800 -2.4000 0.0000 O 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 +M END +> <BRAND> (1175) +ALDRICH + +> <CAS_RN> (1175) +10034-93-2 + +> <CAT_NO> (1175) +455865 + +> <DENSITY> (1175) +1.37 + +> <LONGNAME> (1175) +sulfuric acid compound with hydrazine (1:1) + +> <MDL_NO> (1175) +MFCD00044873 + +> <MF> (1175) +H4N2 · H2SO4 + +> <MW> (1175) +130.125 + +> <NAME> (1175) +Hydrazine sulfate salt + +> <PURITY> (1175) +99.999 + +$$$$ +379913 + 10061613032D +http://www.chemnavigator.com + 9 6 0 0 0 0 0 0 0 0999 V2000 + -3.3200 -1.9100 0.0000 S 0 0 0 0 0 0 + -2.8200 -2.7700 0.0000 O 0 0 0 0 0 0 + -3.8100 -1.0400 0.0000 O 0 0 0 0 0 0 + -2.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + -4.1800 -2.4000 0.0000 O 0 0 0 0 0 0 + -1.2100 -0.9000 0.0000 N 0 0 0 0 0 0 + -0.3500 -0.4000 0.0000 O 0 0 0 0 0 0 + -5.0500 -2.9000 0.0000 N 0 0 0 0 0 0 + -5.9200 -3.4000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 5 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (1176) +ALDRICH + +> <CAS_RN> (1176) +10039-54-0 + +> <CAT_NO> (1176) +379913 + +> <LONGNAME> (1176) +sulfuric acid compound with hydroxylamine (1:2) + +> <MDL_NO> (1176) +MFCD00044869 + +> <MF> (1176) +H6N2O2 · H2O4S + +> <MW> (1176) +164.139 + +> <NAME> (1176) +Hydroxylamine sulfate + +> <PURITY> (1176) +99.999 + +$$$$ +480975 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 6 1 0 + 4 5 1 0 +M END +> <BRAND> (1177) +ALDRICH + +> <CAS_RN> (1177) +2950-43-8 + +> <CAT_NO> (1177) +480975 + +> <MDL_NO> (1177) +MFCD00011604 + +> <MF> (1177) +H3NO4S + +> <MW> (1177) +113.094 + +> <NAME> (1177) +Hydroxylamine-O-sulfonic acid + +> <PURITY> (1177) +99.999 + +$$$$ +64430 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 10 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1178) +ALDRICH + +> <CAS_RN> (1178) +62697-73-8 + +> <CAT_NO> (1178) +64430 + +> <LONGNAME> (1178) +2-amino-4-(methylsulfinyl)butanoic acid + +> <MDL_NO> (1178) +MFCD00002620 + +> <MF> (1178) +C5H11NO3S + +> <MW> (1178) +165.213 + +> <NAME> (1178) +DL-Methionine sulfoxide + +> <PURITY> (1178) +99 + +$$$$ +M1126 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 2 0 0 0 + -2.2900 2.3300 0.0000 H 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 11 1 0 + 3 4 1 0 + 5 4 1 0 + 5 6 1 1 + 5 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1179) +SIGMA + +> <CAS_RN> (1179) +3226-65-1 + +> <CAT_NO> (1179) +M1126 + +> <LONGNAME> (1179) +(2S)-2-amino-4-(methylsulfinyl)butanoic acid + +> <MDL_NO> (1179) +MFCD00063093 + +> <MF> (1179) +C5H11NO3S + +> <MW> (1179) +165.213 + +> <NAME> (1179) +L-Methionine sulfoxide + +$$$$ +560871 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BRAND> (1180) +ALDRICH + +> <CAS_RN> (1180) +146374-27-8 + +> <CAT_NO> (1180) +560871 + +> <LONGNAME> (1180) +2-methyl-2-propanesulfinamide + +> <MDL_NO> (1180) +MFCD01863616 + +> <MF> (1180) +C4H11NOS + +> <MW> (1180) +121.203 + +> <NAME> (1180) +2-Methyl-2-propanesulfinamide + +> <PURITY> (1180) +97 + +$$$$ +516899 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 0.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 1.5900 0.0000 O 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (1181) +ALDRICH + +> <CAS_RN> (1181) +188447-91-8 + +> <CAT_NO> (1181) +516899 + +> <LONGNAME> (1181) +4-methylbenzenesulfinamide + +> <MDL_NO> (1181) +MFCD06858375 + +> <MF> (1181) +C7H9NOS + +> <MW> (1181) +155.221 + +> <NAME> (1181) +(S)-(+)-p-Toluenesulfinamide + +> <PURITY> (1181) +98 + +$$$$ +F16001 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1182) +ALDRICH + +> <CAS_RN> (1182) +1758-73-2 + +> <CAT_NO> (1182) +F16001 + +> <LONGNAME> (1182) +amino(imino)methanesulfinic acid + +> <MDL_NO> (1182) +MFCD00002397 + +> <MF> (1182) +CH4N2O2S + +> <MW> (1182) +108.121 + +> <NAME> (1182) +Formamidinesulfinic acid + +> <PURITY> (1182) +98 + +$$$$ +C4418 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.8700 -0.4900 0.0000 O 0 0 0 0 0 0 + 0.0100 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 + 1.7200 -2.0100 0.0000 C 0 0 0 0 0 0 + 1.7200 -3.0100 0.0000 O 0 0 0 0 0 0 + 2.5900 -1.5100 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1183) +SIGMA + +> <CAS_RN> (1183) +207121-48-0 + +> <CAT_NO> (1183) +C4418 + +> <LONGNAME> (1183) +(2R)-2-amino-3-sulfinopropanoic acid + +> <MDL_NO> (1183) +MFCD00044889 + +> <MF> (1183) +C3H7NO4S · H2O + +> <MW> (1183) +153.159 + +> <NAME> (1183) +L-Cysteinesulfinic acid monohydrate + +$$$$ +H4024 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 + -2.5900 3.5100 0.0000 O 0 0 0 0 0 0 + -0.8600 3.5000 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1184) +SIGMA + +> <CAS_RN> (1184) +2686-70-6 + +> <CAT_NO> (1184) +H4024 + +> <LONGNAME> (1184) +(2S)-2-amino-4-sulfinobutanoic acid + +> <MDL_NO> (1184) +MFCD00171681 + +> <MF> (1184) +C4H9NO4S + +> <MW> (1184) +167.186 + +> <NAME> (1184) +L-Homocysteinesulfinic acid + +> <PURITY> (1184) +98 + +$$$$ +H1384 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (1185) +ALDRICH + +> <CAS_RN> (1185) +300-84-5 + +> <CAT_NO> (1185) +H1384 + +> <LONGNAME> (1185) +2-aminoethanesulfinic acid + +> <MDL_NO> (1185) +MFCD00038197 + +> <MF> (1185) +C2H7NO2S + +> <MW> (1185) +109.149 + +> <NAME> (1185) +Hypotaurine + +> <PURITY> (1185) +98 + +$$$$ +270881 + 10061613032D +http://www.chemnavigator.com + 11 9 0 0 1 0 0 0 0 0999 V2000 + 1.4600 -1.5000 0.0000 S 0 0 0 0 0 0 + 1.4600 -0.5000 0.0000 O 0 0 0 0 0 0 + 2.3200 -2.0100 0.0000 O 0 0 0 0 0 0 + 0.5900 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.2700 -1.5000 0.0000 C 0 0 2 0 0 0 + -0.8300 -1.1700 0.0000 H 0 0 0 0 0 0 + -1.1400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.2700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.1300 0.0000 0.0000 O 0 0 0 0 0 0 + 0.6000 0.0000 0.0000 O 0 0 0 0 0 0 + -0.0100 -3.6500 0.0000 O 0 0 0 0 0 0 + 1 2 2 0 + 1 3 1 0 + 1 4 1 0 + 5 4 1 0 + 5 6 1 1 + 5 7 1 0 + 5 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1186) +ALDRICH + +> <CAS_RN> (1186) +207121-48-0 + +> <CAT_NO> (1186) +270881 + +> <LONGNAME> (1186) +(2R)-2-amino-3-sulfinopropanoic acid hydrate + +> <MDL_NO> (1186) +MFCD00150732 + +> <MF> (1186) +C3H7NO4S · H2O + +> <MW> (1186) +171.174 + +> <NAME> (1186) +L-Cysteinesulfinic acid monohydrate + +> <PURITY> (1186) +99 + +$$$$ +T6259 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (1187) +SIGMA + +> <CAS_RN> (1187) +443-80-1 + +> <CAT_NO> (1187) +T6259 + +> <LONGNAME> (1187) +2-amino-3-(methylsulfanyl)butanoic acid + +> <MDL_NO> (1187) +MFCD00056745 + +> <MF> (1187) +C5H11NO2S + +> <MW> (1187) +149.214 + +> <NAME> (1187) +DL-4-Thiaisoleucine + +$$$$ +M4252 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 2.0000 -1.7400 0.0000 S 0 0 0 0 0 0 + 1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -1.5000 0.8700 0.0000 O 0 0 0 0 0 0 + 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 + 3.0000 -1.7400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1188) +SIGMA + +> <CAS_RN> (1188) +2749-07-7 + +> <CAT_NO> (1188) +M4252 + +> <LONGNAME> (1188) +2-methylmethionine + +> <MDL_NO> (1188) +MFCD00055919 + +> <MF> (1188) +C6H13NO2S + +> <MW> (1188) +163.241 + +> <NAME> (1188) +alpha-Methyl-DL-methionine + +$$$$ +E5139 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 1.7300 -2.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -3.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 1 0 +M END +> <BRAND> (1189) +SIGMA + +> <CAS_RN> (1189) +67-21-0 + +> <CAT_NO> (1189) +E5139 + +> <LONGNAME> (1189) +ethylhomocysteine + +> <MDL_NO> (1189) +MFCD00063102 + +> <MF> (1189) +C6H13NO2S + +> <MW> (1189) +163.241 + +> <NAME> (1189) +DL-Ethionine + +> <PURITY> (1189) +95 + +$$$$ +W330108 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 1.7300 -2.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1190) +ALDRICH + +> <CAS_RN> (1190) +59-51-8 + +> <CAT_NO> (1190) +W330108 + +> <LONGNAME> (1190) +methionine + +> <MDL_NO> (1190) +MFCD00063096 + +> <MF> (1190) +C5H11NO2S + +> <MW> (1190) +149.214 + +> <NAME> (1190) +DL-Methionine + +> <PURITY> (1190) +99 + +$$$$ +90205 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 2.6000 -0.5100 0.0000 S 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 1.0100 0.0000 O 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1191) +ALDRICH + +> <CAS_RN> (1191) +158570-14-0 + +> <CAT_NO> (1191) +90205 + +> <LONGNAME> (1191) +3-amino-5-(methylsulfanyl)pentanoic acid + +> <MDL_NO> (1191) +MFCD06205952 + +> <MF> (1191) +C6H13NO2S + +> <MW> (1191) +163.241 + +> <NAME> (1191) +DL-beta-Homomethionine + +> <PURITY> (1191) +99 + +$$$$ +M3379 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 2.6000 -0.5100 0.0000 S 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 8 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1192) +SIGMA + +> <CAS_RN> (1192) +16720-80-2 + +> <CAT_NO> (1192) +M3379 + +> <LONGNAME> (1192) +2-amino-4-(methylsulfanyl)-1-butanol + +> <MDL_NO> (1192) +MFCD00068312 + +> <MF> (1192) +C5H13NOS + +> <MW> (1192) +135.23 + +> <NAME> (1192) +DL-Methioninol + +> <PURITY> (1192) +95 + +$$$$ +639095 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BP_UOM> (1193) +°C + +> <BRAND> (1193) +ALDRICH + +> <CAS_RN> (1193) +4104-45-4 + +> <CAT_NO> (1193) +639095 + +> <DENSITY> (1193) +0.938 + +> <FP> (1193) +143.6 + +> <FP_UOM> (1193) +°F + +> <LONGNAME> (1193) +3-(methylsulfanyl)-1-propanamine + +> <MDL_NO> (1193) +MFCD00041898 + +> <MF> (1193) +C4H11NS + +> <MIN_BP> (1193) +169 + +> <MW> (1193) +105.204 + +> <NAME> (1193) +3-(Methylthio)propylamine + +> <PURITY> (1193) +97 + +$$$$ +219339 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -4.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 1 0 +M END +> <BRAND> (1194) +ALDRICH + +> <CAS_RN> (1194) +13073-35-3 + +> <CAT_NO> (1194) +219339 + +> <LONGNAME> (1194) +(2S)-2-amino-4-(ethylsulfanyl)butanoic acid + +> <MDL_NO> (1194) +MFCD00002626 + +> <MF> (1194) +C6H13NO2S + +> <MW> (1194) +163.241 + +> <NAME> (1194) +L-Ethionine + +> <PURITY> (1194) +98 + +$$$$ +64319 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1195) +SIGMA + +> <CAS_RN> (1195) +63-68-3 + +> <CAT_NO> (1195) +64319 + +> <LONGNAME> (1195) +L-methionine + +> <MDL_NO> (1195) +MFCD00063097 + +> <MF> (1195) +C5H11NO2S + +> <MW> (1195) +149.214 + +> <NAME> (1195) +L-Methionine + +> <PURITY> (1195) +99.5 + +$$$$ +39496 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1196) +SIAL + +> <CAS_RN> (1196) +63-68-3 + +> <CAT_NO> (1196) +39496 + +> <LONGNAME> (1196) +L-methionine + +> <MDL_NO> (1196) +MFCD00063097 + +> <MF> (1196) +C5H11NO2S + +> <MW> (1196) +149.214 + +> <NAME> (1196) +L-Methionine + +$$$$ +860239 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5100 0.0000 C 0 0 2 0 0 0 + -3.1600 0.8300 0.0000 H 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 N 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 + -3.4600 2.0100 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1197) +ALDRICH + +> <CAS_RN> (1197) +2899-37-8 + +> <CAT_NO> (1197) +860239 + +> <FP> (1197) +235.4 + +> <FP_UOM> (1197) +°F + +> <LONGNAME> (1197) +(2S)-2-amino-4-(methylsulfanyl)-1-butanol + +> <MDL_NO> (1197) +MFCD00004735 + +> <MF> (1197) +C5H13NOS + +> <MW> (1197) +135.23 + +> <NAME> (1197) +(S)-(-)-Methioninol + +> <PURITY> (1197) +98 + +$$$$ +219320 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -4.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 + 10 11 1 0 +M END +> <BRAND> (1198) +ALDRICH + +> <CAS_RN> (1198) +535-32-0 + +> <CAT_NO> (1198) +219320 + +> <LONGNAME> (1198) +(2R)-2-amino-4-(ethylsulfanyl)butanoic acid + +> <MDL_NO> (1198) +MFCD00063101 + +> <MF> (1198) +C6H13NO2S + +> <MW> (1198) +163.241 + +> <NAME> (1198) +D-Ethionine + +> <PURITY> (1198) +98 + +$$$$ +64330 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 10 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1199) +SIAL + +> <CAS_RN> (1199) +348-67-4 + +> <CAT_NO> (1199) +64330 + +> <LONGNAME> (1199) +D-methionine + +> <MDL_NO> (1199) +MFCD00002622 + +> <MF> (1199) +C5H11NO2S + +> <MW> (1199) +149.214 + +> <NAME> (1199) +D-Methionine + +> <PURITY> (1199) +99 + +$$$$ +120421 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + -1.4100 -0.5600 0.0000 S 0 0 0 0 0 0 + -2.2800 -1.0600 0.0000 C 0 0 0 0 0 0 + -2.2800 -2.0600 0.0000 C 0 0 0 0 0 0 + -3.1400 -2.5600 0.0000 N 0 0 0 0 0 0 + -1.4100 0.4400 0.0000 C 0 0 0 0 0 0 + -0.5400 0.9400 0.0000 C 0 0 0 0 0 0 + -4.6200 -2.6500 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BRAND> (1200) +ALDRICH + +> <CAS_RN> (1200) +54303-30-9 + +> <CAT_NO> (1200) +120421 + +> <LONGNAME> (1200) +2-(ethylsulfanyl)ethanamine hydrochloride + +> <MDL_NO> (1200) +MFCD00012903 + +> <MF> (1200) +C4H11NS · HCl + +> <MW> (1200) +141.665 + +> <NAME> (1200) +2-(Ethylthio)ethylamine hydrochloride + +> <PURITY> (1200) +98 + +$$$$ +638501 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BP_UOM> (1201) +°C + +> <BRAND> (1201) +ALDRICH + +> <CAS_RN> (1201) +36489-03-9 + +> <CAT_NO> (1201) +638501 + +> <DENSITY> (1201) +0.946 + +> <FP> (1201) +134.6 + +> <FP_UOM> (1201) +°F + +> <LONGNAME> (1201) +2-(ethylsulfanyl)ethanamine + +> <MAX_BP> (1201) +160 + +> <MDL_NO> (1201) +MFCD00014826 + +> <MF> (1201) +C4H11NS + +> <MIN_BP> (1201) +159 + +> <MW> (1201) +105.204 + +> <NAME> (1201) +2-(Ethylthio)ethylamine + +> <PURITY> (1201) +96 + +$$$$ +632929 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BP_UOM> (1202) +°C + +> <BRAND> (1202) +ALDRICH + +> <CAS_RN> (1202) +18542-42-2 + +> <CAT_NO> (1202) +632929 + +> <DENSITY> (1202) +0.98 + +> <FP> (1202) +96.8 + +> <FP_UOM> (1202) +°F + +> <LONGNAME> (1202) +2-(methylsulfanyl)ethanamine + +> <MAX_BP> (1202) +149 + +> <MDL_NO> (1202) +MFCD00014825 + +> <MF> (1202) +C3H9NS + +> <MIN_BP> (1202) +146 + +> <MW> (1202) +91.1772 + +> <NAME> (1202) +2-(Methylthio)ethylamine + +> <PURITY> (1202) +97 + +$$$$ +SML0337 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5000 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1.7200 -4.0000 0.0000 C 0 0 0 0 0 0 + 2.5900 -4.5100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 1 0 + 10 11 2 0 +M END +> <BRAND> (1203) +SIGMA + +> <CAS_RN> (1203) +21593-77-1 + +> <CAT_NO> (1203) +SML0337 + +> <LONGNAME> (1203) +(2R)-3-(allylsulfanyl)-2-aminopropanoic acid + +> <MDL_NO> (1203) +MFCD00151975 + +> <MF> (1203) +C6H11NO2S + +> <MW> (1203) +161.225 + +> <NAME> (1203) +S-Allyl-L-cysteine + +> <PURITY> (1203) +98 + +$$$$ +M6626 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5000 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 9 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1204) +SIGMA + +> <CAS_RN> (1204) +1187-84-4 + +> <CAT_NO> (1204) +M6626 + +> <LONGNAME> (1204) +(2R)-2-amino-3-(methylsulfanyl)propanoic acid + +> <MDL_NO> (1204) +MFCD00002612 + +> <MF> (1204) +C4H9NO2S + +> <MW> (1204) +135.187 + +> <NAME> (1204) +S-Methyl-L-cysteine + +$$$$ +264989 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BRAND> (1205) +ALDRICH + +> <CAS_RN> (1205) +6938-68-7 + +> <CAT_NO> (1205) +264989 + +> <LONGNAME> (1205) +1-methylhydrazinecarbothioamide + +> <MDL_NO> (1205) +MFCD00010147 + +> <MF> (1205) +C2H7N3S + +> <MW> (1205) +105.164 + +> <NAME> (1205) +2-Methyl-3-thiosemicarbazide + +> <PURITY> (1205) +97 + +$$$$ +330280 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1206) +ALDRICH + +> <CAS_RN> (1206) +16982-21-1 + +> <CAT_NO> (1206) +330280 + +> <LONGNAME> (1206) +ethyl amino(thioxo)acetate + +> <MDL_NO> (1206) +MFCD00074903 + +> <MF> (1206) +C4H7NO2S + +> <MW> (1206) +133.171 + +> <NAME> (1206) +Ethyl thiooxamate + +> <PURITY> (1206) +95 + +$$$$ +379387 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 S 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1207) +ALDRICH + +> <CAS_RN> (1207) +79-40-3 + +> <CAT_NO> (1207) +379387 + +> <LONGNAME> (1207) +ethanedithioamide + +> <MDL_NO> (1207) +MFCD00004941 + +> <MF> (1207) +C2H4N2S2 + +> <MW> (1207) +120.199 + +> <NAME> (1207) +Dithiooxamide + +> <PURITY> (1207) +98 + +$$$$ +272469 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 1.7300 -1.0100 0.0000 S 0 0 0 0 0 0 + 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 + 2.6000 1.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 3 0 +M END +> <BRAND> (1208) +ALDRICH + +> <CAS_RN> (1208) +7357-70-2 + +> <CAT_NO> (1208) +272469 + +> <LONGNAME> (1208) +2-cyanoethanethioamide + +> <MDL_NO> (1208) +MFCD00010025 + +> <MF> (1208) +C3H4N2S + +> <MW> (1208) +100.144 + +> <NAME> (1208) +2-Cyanothioacetamide + +> <PURITY> (1208) +97 + +$$$$ +88450 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 +M END +> <BRAND> (1209) +FLUKA + +> <CAS_RN> (1209) +62-55-5 + +> <CAT_NO> (1209) +88450 + +> <LONGNAME> (1209) +ethanethioamide + +> <MDL_NO> (1209) +MFCD00008070 + +> <MF> (1209) +C2H5NS + +> <MW> (1209) +75.1344 + +> <NAME> (1209) +Thioacetamide + +> <PURITY> (1209) +99 + +$$$$ +724912 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.3600 -2.5400 0.0000 S 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 C 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 O 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (1210) +ALDRICH + +> <CAS_RN> (1210) +64559-06-4 + +> <CAT_NO> (1210) +724912 + +> <LONGNAME> (1210) +3-methoxybenzenecarbothioamide + +> <MDL_NO> (1210) +MFCD04627361 + +> <MF> (1210) +C8H9NOS + +> <MW> (1210) +167.232 + +> <NAME> (1210) +3-Methoxythiobenzamide + +> <PURITY> (1210) +97 + +$$$$ +E2000000 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 1.3600 -2.5400 0.0000 S 0 0 0 0 0 0 + 0.5000 -2.0400 0.0000 C 0 0 0 0 0 0 + -0.3700 -2.5400 0.0000 N 0 0 0 0 0 0 + 0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 + 1.3700 -0.5300 0.0000 C 0 0 0 0 0 0 + 1.3600 0.4600 0.0000 C 0 0 0 0 0 0 + 0.5000 0.9600 0.0000 N 0 0 0 0 0 0 + -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 + -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 + 2.2300 0.9600 0.0000 C 0 0 0 0 0 0 + 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 6 10 1 0 + 7 8 2 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (1211) +SIAL + +> <CAS_RN> (1211) +536-33-4 + +> <CAT_NO> (1211) +E2000000 + +> <LONGNAME> (1211) +2-ethyl-4-pyridinecarbothioamide + +> <MDL_NO> (1211) +MFCD00057361 + +> <MF> (1211) +C8H10N2S + +> <MW> (1211) +166.247 + +> <NAME> (1211) +Ethionamide + +$$$$ +709786 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (1212) +ALDRICH + +> <CAS_RN> (1212) +2362-62-1 + +> <CAT_NO> (1212) +709786 + +> <LONGNAME> (1212) +4-methylbenzenecarbothioamide + +> <MDL_NO> (1212) +MFCD00173750 + +> <MF> (1212) +C8H9NS + +> <MW> (1212) +151.232 + +> <NAME> (1212) +4-Methylbenzenethioamide + +> <PURITY> (1212) +96 + +$$$$ +684767 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 Cl 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (1213) +ALDRICH + +> <CAS_RN> (1213) +2521-24-6 + +> <CAT_NO> (1213) +684767 + +> <LONGNAME> (1213) +4-chlorobenzenecarbothioamide + +> <MDL_NO> (1213) +MFCD00040956 + +> <MF> (1213) +C7H6ClNS + +> <MW> (1213) +171.65 + +> <NAME> (1213) +4-Chlorothiobenzamide + +> <PURITY> (1213) +97 + +$$$$ +724904 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (1214) +ALDRICH + +> <CAS_RN> (1214) +4714-67-4 + +> <CAT_NO> (1214) +724904 + +> <LONGNAME> (1214) +4-aminobenzenecarbothioamide + +> <MDL_NO> (1214) +MFCD00040927 + +> <MF> (1214) +C7H8N2S + +> <MW> (1214) +152.22 + +> <NAME> (1214) +4-Aminothiobenzamide + +> <PURITY> (1214) +97 + +$$$$ +649503 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 O 0 0 0 0 0 0 + 1.4600 -2.4000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 + 10 11 1 0 +M END +> <BRAND> (1215) +ALDRICH + +> <CAS_RN> (1215) +2362-64-3 + +> <CAT_NO> (1215) +649503 + +> <LONGNAME> (1215) +4-methoxybenzenecarbothioamide + +> <MDL_NO> (1215) +MFCD00040993 + +> <MF> (1215) +C8H9NOS + +> <MW> (1215) +167.232 + +> <NAME> (1215) +4-Methoxythiobenzamide + +> <PURITY> (1215) +97 + +$$$$ +148229 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1216) +ALDRICH + +> <CAS_RN> (1216) +2227-79-4 + +> <CAT_NO> (1216) +148229 + +> <LONGNAME> (1216) +benzenecarbothioamide + +> <MDL_NO> (1216) +MFCD00008060 + +> <MF> (1216) +C7H7NS + +> <MW> (1216) +137.205 + +> <NAME> (1216) +Thiobenzamide + +> <PURITY> (1216) +98 + +$$$$ +699055 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 N 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1217) +ALDRICH + +> <CAS_RN> (1217) +2196-13-6 + +> <CAT_NO> (1217) +699055 + +> <LONGNAME> (1217) +4-pyridinecarbothioamide + +> <MDL_NO> (1217) +MFCD00006437 + +> <MF> (1217) +C6H6N2S + +> <MW> (1217) +138.193 + +> <NAME> (1217) +4-Pyridinethioamide + +> <PURITY> (1217) +97 + +$$$$ +733601 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 N 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1.4500 -1.4100 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 10 1 0 + 8 9 1 0 +M END +> <BRAND> (1218) +ALDRICH + +> <CAS_RN> (1218) +53268-33-0 + +> <CAT_NO> (1218) +733601 + +> <LONGNAME> (1218) +6-amino-3-pyridinecarbothioamide + +> <MDL_NO> (1218) +MFCD09932294 + +> <MF> (1218) +C6H7N3S + +> <MW> (1218) +153.208 + +> <NAME> (1218) +6-Aminopyridine-3-thioamide + +> <PURITY> (1218) +95 + +$$$$ +733598 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -0.2800 1.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1219) +ALDRICH + +> <CAS_RN> (1219) +334017-95-7 + +> <CAT_NO> (1219) +733598 + +> <LONGNAME> (1219) +3-methyl-2-pyridinecarbothioamide + +> <MDL_NO> (1219) +MFCD12026307 + +> <MF> (1219) +C7H8N2S + +> <MW> (1219) +152.22 + +> <NAME> (1219) +3-Methylpyridine-2-thioamide + +> <PURITY> (1219) +97 + +$$$$ +699047 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1220) +ALDRICH + +> <CAS_RN> (1220) +5346-38-3 + +> <CAT_NO> (1220) +699047 + +> <FP_UOM> (1220) +°F + +> <LONGNAME> (1220) +2-pyridinecarbothioamide + +> <MDL_NO> (1220) +MFCD00087576 + +> <MF> (1220) +C6H6N2S + +> <MW> (1220) +138.193 + +> <NAME> (1220) +2-Pyridinethioamide + +> <PURITY> (1220) +97 + +$$$$ +730343 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -2.0100 1.5900 0.0000 S 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 N 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 N 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1221) +ALDRICH + +> <CAS_RN> (1221) +4604-72-2 + +> <CAT_NO> (1221) +730343 + +> <LONGNAME> (1221) +2-pyrazinecarbothioamide + +> <MDL_NO> (1221) +MFCD00173663 + +> <MF> (1221) +C5H5N3S + +> <MW> (1221) +139.181 + +> <NAME> (1221) +Pyrazine-2-thiocarboxamide + +> <PURITY> (1221) +97 + +$$$$ +T33553 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 +M END +> <BRAND> (1222) +ALDRICH + +> <CAS_RN> (1222) +62-56-6 + +> <CAT_NO> (1222) +T33553 + +> <LONGNAME> (1222) +thiourea + +> <MDL_NO> (1222) +MFCD00008067 + +> <MF> (1222) +CH4N2S + +> <MW> (1222) +76.1222 + +> <NAME> (1222) +Thiourea + +> <PURITY> (1222) +99 + +$$$$ +334677 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0100 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5100 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7200 -2.0100 0.0000 N 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1223) +ALDRICH + +> <CAS_RN> (1223) +2114-02-5 + +> <CAT_NO> (1223) +334677 + +> <LONGNAME> (1223) +amino{[amino(imino)methyl]amino}thioxomethane + +> <MDL_NO> (1223) +MFCD00014472 + +> <MF> (1223) +C2H6N4S + +> <MW> (1223) +118.162 + +> <NAME> (1223) +2-Imino-4-thiobiuret + +> <PURITY> (1223) +99 + +$$$$ +A22858 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1224) +ALDRICH + +> <CAS_RN> (1224) +591-08-2 + +> <CAT_NO> (1224) +A22858 + +> <LONGNAME> (1224) +N-acetylthiourea + +> <MDL_NO> (1224) +MFCD00004937 + +> <MF> (1224) +C3H6N2OS + +> <MW> (1224) +118.159 + +> <NAME> (1224) +Acetylthiourea + +> <PURITY> (1224) +99 + +$$$$ +D3190 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0100 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5100 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7200 -2.0100 0.0000 S 0 0 0 0 0 0 + -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.4900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1225) +SIGMA + +> <CAS_RN> (1225) +541-53-7 + +> <CAT_NO> (1225) +D3190 + +> <LONGNAME> (1225) +dicarbonodithioimidic diamide + +> <MDL_NO> (1225) +MFCD00037832 + +> <MW> (1225) +135.214 + +> <NAME> (1225) +Dithiobiuret + +> <PURITY> (1225) +97 + +$$$$ +569879 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 +M END +> <BRAND> (1226) +ALDRICH + +> <CAT_NO> (1226) +569879 + +> <LONGNAME> (1226) +N-propylthiourea + +> <MDL_NO> (1226) +MFCD00041195 + +> <MW> (1226) +118.203 + +> <NAME> (1226) +3-(1-Thioureido)propyl, functionalized silica gel + +$$$$ +252530 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (1227) +ALDRICH + +> <CAS_RN> (1227) +625-53-6 + +> <CAT_NO> (1227) +252530 + +> <LONGNAME> (1227) +N-ethylthiourea + +> <MDL_NO> (1227) +MFCD00004939 + +> <MF> (1227) +C3H8N2S + +> <MW> (1227) +104.176 + +> <NAME> (1227) +N-Ethylthiourea + +> <PURITY> (1227) +99 + +$$$$ +108804 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 7 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 +M END +> <BRAND> (1228) +ALDRICH + +> <CAS_RN> (1228) +109-57-9 + +> <CAT_NO> (1228) +108804 + +> <DENSITY> (1228) +1.11 + +> <LONGNAME> (1228) +N-allylthiourea + +> <MDL_NO> (1228) +MFCD00004940 + +> <MF> (1228) +C4H8N2S + +> <MW> (1228) +116.187 + +> <NAME> (1228) +N-Allylthiourea + +> <PURITY> (1228) +98 + +$$$$ +M84607 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 +M END +> <BRAND> (1229) +ALDRICH + +> <CAS_RN> (1229) +598-52-7 + +> <CAT_NO> (1229) +M84607 + +> <LONGNAME> (1229) +N-methylthiourea + +> <MDL_NO> (1229) +MFCD00004938 + +> <MF> (1229) +C2H6N2S + +> <MW> (1229) +90.149 + +> <NAME> (1229) +N-Methylthiourea + +> <PURITY> (1229) +97 + +$$$$ +222909 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.3600 3.5400 0.0000 S 0 0 0 0 0 0 + -1.3600 2.5400 0.0000 C 0 0 0 0 0 0 + -0.4900 2.0400 0.0000 N 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -2.2300 2.0400 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 10 1 0 + 3 4 1 0 + 4 5 1 0 + 4 9 2 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 +M END +> <BRAND> (1230) +ALDRICH + +> <CAS_RN> (1230) +103-85-5 + +> <CAT_NO> (1230) +222909 + +> <LONGNAME> (1230) +N-phenylthiourea + +> <MDL_NO> (1230) +MFCD00004933 + +> <MF> (1230) +C7H8N2S + +> <MW> (1230) +152.22 + +> <NAME> (1230) +N-Phenylthiourea + +> <PURITY> (1230) +97 + +$$$$ +357707 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 5 7 1 0 +M END +> <BRAND> (1231) +ALDRICH + +> <CAS_RN> (1231) +6926-58-5 + +> <CAT_NO> (1231) +357707 + +> <LONGNAME> (1231) +N,N-dimethylhydrazinecarbothioamide + +> <MDL_NO> (1231) +MFCD00041308 + +> <MF> (1231) +C3H9N3S + +> <MW> (1231) +119.191 + +> <NAME> (1231) +4,4-Dimethyl-3-thiosemicarbazide + +> <PURITY> (1231) +98 + +$$$$ +T33405 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 +M END +> <BRAND> (1232) +ALDRICH + +> <CAS_RN> (1232) +79-19-6 + +> <CAT_NO> (1232) +T33405 + +> <LONGNAME> (1232) +hydrazinecarbothioamide + +> <MDL_NO> (1232) +MFCD00007620 + +> <MF> (1232) +CH5N3S + +> <MW> (1232) +91.1368 + +> <NAME> (1232) +Thiosemicarbazide + +> <PURITY> (1232) +99 + +$$$$ +E49304 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 +M END +> <BRAND> (1233) +ALDRICH + +> <CAS_RN> (1233) +13431-34-0 + +> <CAT_NO> (1233) +E49304 + +> <LONGNAME> (1233) +N-ethylhydrazinecarbothioamide + +> <MDL_NO> (1233) +MFCD00007618 + +> <MF> (1233) +C3H9N3S + +> <MW> (1233) +119.191 + +> <NAME> (1233) +4-Ethyl-3-thiosemicarbazide + +> <PURITY> (1233) +97 + +$$$$ +130060 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BRAND> (1234) +ALDRICH + +> <CAS_RN> (1234) +6610-29-3 + +> <CAT_NO> (1234) +130060 + +> <LONGNAME> (1234) +N-methylhydrazinecarbothioamide + +> <MDL_NO> (1234) +MFCD00007617 + +> <MF> (1234) +C2H7N3S + +> <MW> (1234) +105.164 + +> <NAME> (1234) +4-Methyl-3-thiosemicarbazide + +> <PURITY> (1234) +97 + +$$$$ +131482 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -3.7500 0.6000 0.0000 S 0 0 0 0 0 0 + -2.8800 0.1000 0.0000 C 0 0 0 0 0 0 + -2.8900 -0.9000 0.0000 N 0 0 0 0 0 0 + -3.7500 -1.4000 0.0000 N 0 0 0 0 0 0 + -2.0100 0.6000 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9100 0.0000 C 0 0 0 0 0 0 + -0.2900 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 6 11 2 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (1235) +ALDRICH + +> <CAS_RN> (1235) +5351-69-9 + +> <CAT_NO> (1235) +131482 + +> <LONGNAME> (1235) +N-phenylhydrazinecarbothioamide + +> <MDL_NO> (1235) +MFCD00007615 + +> <MF> (1235) +C7H9N3S + +> <MW> (1235) +167.235 + +> <NAME> (1235) +4-Phenylthiosemicarbazide + +> <PURITY> (1235) +99 + +$$$$ +223220 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 0.5000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 5 1 0 + 3 4 1 0 + 5 6 1 0 +M END +> <BRAND> (1236) +ALDRICH + +> <CAS_RN> (1236) +2231-57-4 + +> <CAT_NO> (1236) +223220 + +> <LONGNAME> (1236) +thiocarbonohydrazide + +> <MDL_NO> (1236) +MFCD00007616 + +> <MF> (1236) +CH6N4S + +> <MW> (1236) +106.151 + +> <NAME> (1236) +Thiocarbohydrazide + +> <PURITY> (1236) +98 + +$$$$ +A22807 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 + 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 + 2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (1237) +ALDRICH + +> <CAS_RN> (1237) +2302-88-7 + +> <CAT_NO> (1237) +A22807 + +> <LONGNAME> (1237) +2-acetylhydrazinecarbothioamide + +> <MDL_NO> (1237) +MFCD00004932 + +> <MF> (1237) +C3H7N3OS + +> <MW> (1237) +133.174 + +> <NAME> (1237) +1-Acetyl-3-thiosemicarbazide + +> <PURITY> (1237) +95 + +$$$$ +79190 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + -3.7400 1.5900 0.0000 S 0 0 0 0 0 0 + -3.7400 0.5900 0.0000 C 0 0 0 0 0 0 + -2.8800 0.0900 0.0000 N 0 0 0 0 0 0 + -2.0100 0.5900 0.0000 N 0 0 0 0 0 0 + -1.1500 0.0900 0.0000 C 0 0 0 0 0 0 + -1.1500 -0.9200 0.0000 C 0 0 0 0 0 0 + -0.2800 -1.4100 0.0000 C 0 0 0 0 0 0 + 0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 + 0.5900 0.0800 0.0000 C 0 0 0 0 0 0 + -0.2800 0.5900 0.0000 C 0 0 0 0 0 0 + -4.6100 0.0900 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 11 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 10 2 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 +M END +> <BRAND> (1238) +SIAL + +> <CAS_RN> (1238) +645-48-7 + +> <CAT_NO> (1238) +79190 + +> <LONGNAME> (1238) +2-phenylhydrazine-1-carbothioamide + +> <MDL_NO> (1238) +MFCD00042739 + +> <MF> (1238) +C7H9N3S + +> <MW> (1238) +167.235 + +> <NAME> (1238) +1-Phenylthiosemicarbazide + +> <PURITY> (1238) +99 + +$$$$ +T5549 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 +M ISO 1 2 14 +M END +> <BRAND> (1239) +SIGMA + +> <CAS_RN> (1239) +5022-68-4 + +> <CAT_NO> (1239) +T5549 + +> <LONGNAME> (1239) +thiourea + +> <MDL_NO> (1239) +MFCD00069940 + +> <MF> (1239) +CH4N2S + +> <MW> (1239) +78.1144 + +> <NAME> (1239) +Thiourea-14C + +$$$$ +G6639 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 2.4500 1.4100 0.0000 S 0 0 0 0 0 0 + 3.3200 1.9100 0.0000 C 0 0 0 0 0 0 + 4.1800 2.4000 0.0000 N 0 0 0 0 0 0 + 0.2800 0.1600 0.0000 N 0 0 0 0 0 0 + 1.1500 0.6600 0.0000 C 0 0 0 0 0 0 + 1.1500 1.6600 0.0000 N 0 0 0 0 0 0 + 2.0100 0.1600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 3 0 + 4 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (1240) +SIAL + +> <CAS_RN> (1240) +593-84-0 + +> <CAT_NO> (1240) +G6639 + +> <LONGNAME> (1240) +thiocyanic acid compound with guanidine (1:1) + +> <MDL_NO> (1240) +MFCD00013027 + +> <MF> (1240) +CH5N3 · CHNS + +> <MW> (1240) +118.162 + +> <NAME> (1240) +Guanidine thiocyanate + +> <PURITY> (1240) +97 + +$$$$ +542024 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.5000 -0.8700 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 8 1 0 + 2 9 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (1241) +ALDRICH + +> <CAS_RN> (1241) +52-66-4 + +> <CAT_NO> (1241) +542024 + +> <LONGNAME> (1241) +3-sulfanylvaline + +> <MDL_NO> (1241) +MFCD00004856 + +> <MF> (1241) +C5H11NO2S + +> <MW> (1241) +149.214 + +> <NAME> (1241) +DL-Penicillamine + +> <PURITY> (1241) +97 + +$$$$ +389544 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 1.4000 2.1400 0.0000 S 0 0 0 0 0 0 + 0.4000 2.1400 0.0000 C 0 0 0 0 0 0 + 0.4000 1.1400 0.0000 C 0 0 0 0 0 0 + -0.4700 0.6500 0.0000 N 0 0 0 0 0 0 + 0.4100 3.1400 0.0000 C 0 0 0 0 0 0 + -0.6000 2.1500 0.0000 C 0 0 0 0 0 0 + 0.0200 4.1500 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 5 1 0 + 2 6 1 0 + 3 4 1 0 +M END +> <BRAND> (1242) +ALDRICH + +> <CAS_RN> (1242) +32047-53-3 + +> <CAT_NO> (1242) +389544 + +> <LONGNAME> (1242) +1-amino-2-methyl-2-propanethiol hydrochloride + +> <MDL_NO> (1242) +MFCD00191744 + +> <MF> (1242) +C4H11NS · HCl + +> <MW> (1242) +141.665 + +> <NAME> (1242) +1-Amino-2-methyl-2-propanethiol hydrochloride + +> <PURITY> (1242) +97 + +$$$$ +196312 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.5000 -0.8700 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 2 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 2 9 1 0 + 2 10 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1243) +ALDRICH + +> <CAS_RN> (1243) +1113-41-3 + +> <CAT_NO> (1243) +196312 + +> <LONGNAME> (1243) +(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid + +> <MDL_NO> (1243) +MFCD00064303 + +> <MF> (1243) +C5H11NO2S + +> <MW> (1243) +149.214 + +> <NAME> (1243) +L-Penicillamine + +> <PURITY> (1243) +99 + +$$$$ +P0310000 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 1 0 0 0 0 0999 V2000 + -0.5000 -0.8700 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 1 0 0 0 + -1.4300 0.8300 0.0000 H 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 2 9 1 0 + 2 10 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1244) +SIAL + +> <CAS_RN> (1244) +52-67-5 + +> <CAT_NO> (1244) +P0310000 + +> <LONGNAME> (1244) +(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid + +> <MDL_NO> (1244) +MFCD00064302 + +> <MF> (1244) +C5H11NO2S + +> <MW> (1244) +149.214 + +> <NAME> (1244) +Penicillamine + +$$$$ +861677 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 0.8600 -1.5100 0.0000 S 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (1245) +ALDRICH + +> <CAS_RN> (1245) +3374-22-9 + +> <CAT_NO> (1245) +861677 + +> <LONGNAME> (1245) +cysteine + +> <MDL_NO> (1245) +MFCD00004881 + +> <MF> (1245) +C3H7NO2S + +> <MW> (1245) +121.16 + +> <NAME> (1245) +DL-Cysteine + +$$$$ +C9768 + 10061613032D +http://www.chemnavigator.com + 8 6 0 0 0 0 0 0 0 0999 V2000 + -0.4000 -0.7000 0.0000 S 0 0 0 0 0 0 + -0.4000 0.3100 0.0000 C 0 0 0 0 0 0 + -1.2700 0.8100 0.0000 C 0 0 0 0 0 0 + -2.1300 0.3100 0.0000 N 0 0 0 0 0 0 + -1.2600 1.8100 0.0000 C 0 0 0 0 0 0 + -2.1300 2.3100 0.0000 O 0 0 0 0 0 0 + -0.4000 2.3100 0.0000 O 0 0 0 0 0 0 + -3.4600 2.0100 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 5 7 1 0 +M END +> <BRAND> (1246) +SIGMA + +> <CAS_RN> (1246) +10318-18-0 + +> <CAT_NO> (1246) +C9768 + +> <LONGNAME> (1246) +cysteine hydrochloride + +> <MDL_NO> (1246) +MFCD00064552 + +> <MF> (1246) +C3H7NO2S · HCl + +> <MW> (1246) +157.621 + +> <NAME> (1246) +DL-Cysteine hydrochloride + +> <PURITY> (1246) +95 + +$$$$ +44925 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 1.7300 -2.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1247) +SIAL + +> <CAS_RN> (1247) +454-29-5 + +> <CAT_NO> (1247) +44925 + +> <FP_UOM> (1247) +°F + +> <LONGNAME> (1247) +homocysteine + +> <MDL_NO> (1247) +MFCD00004898 + +> <MF> (1247) +C4H9NO2S + +> <MW> (1247) +135.187 + +> <NAME> (1247) +DL-Homocysteine + +> <PURITY> (1247) +95 + +$$$$ +733679 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + 1.0700 1.8500 0.0000 S 0 0 0 0 0 0 + 0.2000 1.3500 0.0000 C 0 0 0 0 0 0 + -0.6600 1.8500 0.0000 C 0 0 0 0 0 0 + -1.5300 1.3500 0.0000 C 0 0 0 0 0 0 + -2.3900 1.8500 0.0000 C 0 0 0 0 0 0 + -3.2600 1.3500 0.0000 C 0 0 0 0 0 0 + -4.1300 1.8600 0.0000 C 0 0 0 0 0 0 + -4.9900 1.3600 0.0000 N 0 0 0 0 0 0 + -5.7500 3.3300 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1248) +ALDRICH + +> <CAS_RN> (1248) +31098-40-5 + +> <CAT_NO> (1248) +733679 + +> <LONGNAME> (1248) +6-amino-1-hexanethiol hydrochloride + +> <MDL_NO> (1248) +MFCD18910700 + +> <MF> (1248) +C6H15NS · HCl + +> <MW> (1248) +169.718 + +> <NAME> (1248) +6-Amino-1-hexanethiol hydrochloride + +$$$$ +739294 + 10061613032D +http://www.chemnavigator.com + 6 4 0 0 0 0 0 0 0 0999 V2000 + -0.6200 1.0700 0.0000 S 0 0 0 0 0 0 + -0.6200 0.0700 0.0000 C 0 0 0 0 0 0 + -1.4900 -0.4300 0.0000 C 0 0 0 0 0 0 + -1.4900 -1.4300 0.0000 C 0 0 0 0 0 0 + -2.3500 -1.9200 0.0000 N 0 0 0 0 0 0 + -3.7500 -2.1500 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (1249) +ALDRICH + +> <CAS_RN> (1249) +7211-54-3 + +> <CAT_NO> (1249) +739294 + +> <LONGNAME> (1249) +3-amino-1-propanethiol hydrochloride + +> <MDL_NO> (1249) +MFCD00137453 + +> <MF> (1249) +C3H9NS · HCl + +> <MW> (1249) +127.638 + +> <NAME> (1249) +3-Amino-1-propanethiol hydrochloride + +$$$$ +69453 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 1.7300 -3.0000 0.0000 S 0 0 0 0 0 0 + 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 1 + 4 6 1 0 + 4 7 1 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1250) +SIGMA + +> <CAS_RN> (1250) +6027-13-0 + +> <CAT_NO> (1250) +69453 + +> <LONGNAME> (1250) +(2S)-2-amino-4-sulfanylbutanoic acid + +> <MDL_NO> (1250) +MFCD00151320 + +> <MF> (1250) +C4H9NO2S + +> <MW> (1250) +135.187 + +> <NAME> (1250) +L-Homocysteine + +> <PURITY> (1250) +98 + +$$$$ +M9768 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (1251) +ALDRICH + +> <CAS_RN> (1251) +60-23-1 + +> <CAT_NO> (1251) +M9768 + +> <LONGNAME> (1251) +2-aminoethane-1-thiol + +> <MDL_NO> (1251) +MFCD00008196 + +> <MF> (1251) +C2H7NS + +> <MW> (1251) +77.1503 + +> <NAME> (1251) +Cysteamine + +> <PURITY> (1251) +95 + +$$$$ +08901 + 10061613032D +http://www.chemnavigator.com + 5 3 0 0 0 0 0 0 0 0999 V2000 + 0.6300 1.0800 0.0000 S 0 0 0 0 0 0 + -0.2400 0.5800 0.0000 C 0 0 0 0 0 0 + -1.1100 1.0800 0.0000 C 0 0 0 0 0 0 + -1.9700 0.5900 0.0000 N 0 0 0 0 0 0 + -3.1500 1.8300 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (1252) +SIAL + +> <CAS_RN> (1252) +156-57-0 + +> <CAT_NO> (1252) +08901 + +> <LONGNAME> (1252) +2-aminoethanethiol hydrochloride + +> <MDL_NO> (1252) +MFCD00012904 + +> <MF> (1252) +C2H7NS · HCl + +> <MW> (1252) +113.611 + +> <NAME> (1252) +Cysteamine hydrochloride + +> <PURITY> (1252) +98 + +$$$$ +30070 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (1253) +SIGMA + +> <CAS_RN> (1253) +60-23-1 + +> <CAT_NO> (1253) +30070 + +> <LONGNAME> (1253) +2-aminoethane-1-thiol + +> <MDL_NO> (1253) +MFCD00008196 + +> <MF> (1253) +C2H7NS + +> <MW> (1253) +77.1503 + +> <NAME> (1253) +Cysteamine + +> <PURITY> (1253) +98 + +$$$$ +410209 + 10061613032D +http://www.chemnavigator.com + 10 8 0 0 1 0 0 0 0 0999 V2000 + 0.8900 0.0000 0.0000 S 0 0 0 0 0 0 + 0.8900 1.0000 0.0000 C 0 0 0 0 0 0 + 0.0300 1.5000 0.0000 C 0 0 2 0 0 0 + -0.5400 1.8300 0.0000 H 0 0 0 0 0 0 + -0.8400 1.0100 0.0000 N 0 0 0 0 0 0 + 0.0300 2.5000 0.0000 C 0 0 0 0 0 0 + -0.8400 3.0100 0.0000 O 0 0 0 0 0 0 + 0.9000 3.0000 0.0000 O 0 0 0 0 0 0 + 1.7600 2.5000 0.0000 C 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1254) +ALDRICH + +> <CAS_RN> (1254) +18598-63-5 + +> <CAT_NO> (1254) +410209 + +> <LONGNAME> (1254) +methyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride + +> <MDL_NO> (1254) +MFCD00038985 + +> <MF> (1254) +C4H9NO2S · HCl + +> <MW> (1254) +171.648 + +> <NAME> (1254) +L-Cysteine methyl ester hydrochloride + +> <PURITY> (1254) +98 + +$$$$ +W778567 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 1.0600 0.0000 0.0000 S 0 0 0 0 0 0 + 1.0700 1.0000 0.0000 C 0 0 0 0 0 0 + 0.2000 1.5000 0.0000 C 0 0 2 0 0 0 + -0.3600 1.8300 0.0000 H 0 0 0 0 0 0 + -0.6600 1.0000 0.0000 N 0 0 0 0 0 0 + 0.2000 2.5000 0.0000 C 0 0 0 0 0 0 + -0.6600 3.0000 0.0000 O 0 0 0 0 0 0 + 1.0700 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1255) +ALDRICH + +> <CAS_RN> (1255) +52-89-1 + +> <CAT_NO> (1255) +W778567 + +> <LONGNAME> (1255) +(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride + +> <MDL_NO> (1255) +MFCD00064553 + +> <MF> (1255) +C3H7NO2S · HCl + +> <MW> (1255) +157.621 + +> <NAME> (1255) +L-Cysteine hydrochloride + +> <PURITY> (1255) +98.5 + +$$$$ +168149 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5100 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1256) +ALDRICH + +> <CAS_RN> (1256) +52-90-4 + +> <CAT_NO> (1256) +168149 + +> <LONGNAME> (1256) +L-cysteine + +> <MDL_NO> (1256) +MFCD00064306 + +> <MF> (1256) +C3H7NO2S + +> <MW> (1256) +121.16 + +> <NAME> (1256) +L-Cysteine + +> <PURITY> (1256) +97 + +$$$$ +30119 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 1.0600 0.0000 0.0000 S 0 0 0 0 0 0 + 1.0700 1.0000 0.0000 C 0 0 0 0 0 0 + 0.2000 1.5000 0.0000 C 0 0 2 0 0 0 + -0.3600 1.8300 0.0000 H 0 0 0 0 0 0 + -0.6600 1.0000 0.0000 N 0 0 0 0 0 0 + 0.2000 2.5000 0.0000 C 0 0 0 0 0 0 + -0.6600 3.0000 0.0000 O 0 0 0 0 0 0 + 1.0700 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1257) +SIAL + +> <CAS_RN> (1257) +52-89-1 + +> <CAT_NO> (1257) +30119 + +> <LONGNAME> (1257) +(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride + +> <MDL_NO> (1257) +MFCD00064553 + +> <MF> (1257) +C3H7NO2S · HCl + +> <MW> (1257) +157.621 + +> <NAME> (1257) +L-Cysteine hydrochloride + +> <PURITY> (1257) +99.5 + +$$$$ +95437 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5100 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1258) +SIAL + +> <CAS_RN> (1258) +52-90-4 + +> <CAT_NO> (1258) +95437 + +> <LONGNAME> (1258) +L-cysteine + +> <MDL_NO> (1258) +MFCD00064306 + +> <MF> (1258) +C3H7NO2S + +> <MW> (1258) +121.16 + +> <NAME> (1258) +L-Cysteine + +$$$$ +30120 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 1.0600 0.0000 0.0000 S 0 0 0 0 0 0 + 1.0700 1.0000 0.0000 C 0 0 0 0 0 0 + 0.2000 1.5000 0.0000 C 0 0 2 0 0 0 + -0.3600 1.8300 0.0000 H 0 0 0 0 0 0 + -0.6600 1.0000 0.0000 N 0 0 0 0 0 0 + 0.2000 2.5000 0.0000 C 0 0 0 0 0 0 + -0.6600 3.0000 0.0000 O 0 0 0 0 0 0 + 1.0700 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0100 4.0000 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1259) +SIGMA + +> <CAS_RN> (1259) +52-89-1 + +> <CAT_NO> (1259) +30120 + +> <LONGNAME> (1259) +(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride + +> <MDL_NO> (1259) +MFCD00064553 + +> <MF> (1259) +C3H7NO2S · HCl + +> <MW> (1259) +157.621 + +> <NAME> (1259) +L-Cysteine hydrochloride + +> <PURITY> (1259) +99 + +$$$$ +30089 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5100 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1260) +SIGMA + +> <CAS_RN> (1260) +52-90-4 + +> <CAT_NO> (1260) +30089 + +> <LONGNAME> (1260) +L-cysteine + +> <MDL_NO> (1260) +MFCD00064306 + +> <MF> (1260) +C3H7NO2S + +> <MW> (1260) +121.16 + +> <NAME> (1260) +L-Cysteine + +> <PURITY> (1260) +98.5 + +$$$$ +A0737 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 1 0 0 0 0 0999 V2000 + -0.8600 2.5100 0.0000 S 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 + 0.5600 0.6700 0.0000 H 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 + 1.7400 3.0000 0.0000 O 0 0 0 0 0 0 + 0.0100 3.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 1 + 3 5 1 0 + 3 9 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1261) +SIGMA + +> <CAS_RN> (1261) +38520-57-9 + +> <CAT_NO> (1261) +A0737 + +> <LONGNAME> (1261) +(2R)-2-(acetylamino)-3-sulfanylpropanamide + +> <MDL_NO> (1261) +MFCD01696115 + +> <MF> (1261) +C5H10N2O2S + +> <MW> (1261) +162.213 + +> <NAME> (1261) +N-acetylcysteine amide + +> <PURITY> (1261) +98 + +$$$$ +30095 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 1 0 0 0 0 0999 V2000 + 0.8600 -2.5100 0.0000 S 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 + -0.5600 -0.6700 0.0000 H 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1262) +ALDRICH + +> <CAS_RN> (1262) +921-01-7 + +> <CAT_NO> (1262) +30095 + +> <LONGNAME> (1262) +D-cysteine + +> <MDL_NO> (1262) +MFCD00066461 + +> <MF> (1262) +C3H7NO2S + +> <MW> (1262) +121.16 + +> <NAME> (1262) +D-Cysteine + +> <PURITY> (1262) +99 + +$$$$ +L8397 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + -0.0100 -3.0100 0.0000 S 0 0 0 0 0 0 + 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 1 0 0 0 + -1.4300 -1.1700 0.0000 H 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 +M END +> <BRAND> (1263) +SIGMA + +> <CAS_RN> (1263) +88264-65-7 + +> <CAT_NO> (1263) +L8397 + +> <LONGNAME> (1263) +1-{[(2-amino-4-methylpentyl)disulfanyl]methyl}-3-methylbutylamine dihydrochloride + +> <MDL_NO> (1263) +MFCD00133441 + +> <MF> (1263) +C12H28N2S2 · 2HCl + +> <MW> (1263) +133.258 + +> <NAME> (1263) +L-Leucinethiol, oxidized dihydrochloride + +$$$$ +774405 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 1 0 0 0 0 0999 V2000 + 2.0800 -0.9700 0.0000 S 0 0 0 0 0 0 + 2.0800 0.0300 0.0000 C 0 0 0 0 0 0 + 1.2200 0.5400 0.0000 C 0 0 1 0 0 0 + 0.6600 0.8600 0.0000 H 0 0 0 0 0 0 + 0.3500 0.0400 0.0000 N 0 0 0 0 0 0 + 1.2200 1.5400 0.0000 C 0 0 0 0 0 0 + 2.0900 2.0300 0.0000 C 0 0 0 0 0 0 + 2.0900 3.0300 0.0000 S 0 0 0 0 0 0 + 3.7500 2.1600 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 3 4 1 6 + 3 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1264) +ALDRICH + +> <CAS_RN> (1264) +1363376-98-0 + +> <CAT_NO> (1264) +774405 + +> <LONGNAME> (1264) +(S)-2-aminobutane-1,4-dithiol hydrochloride + +> <MDL_NO> (1264) +MFCD23704430 + +> <MF> (1264) +C4H11NS2 · HCl + +> <MW> (1264) +173.731 + +> <NAME> (1264) +(S)-2-Aminobutane-1,4-dithiol hydrochloride + +> <PURITY> (1264) +99 + +$$$$ +162892 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.6900 -1.7400 0.0000 S 0 0 0 0 0 0 + 0.6900 -1.8400 0.0000 C 0 0 0 0 0 0 + 0.0100 -1.0900 0.0000 N 0 0 0 0 0 0 + -0.8900 -1.5100 0.0000 C 0 0 0 0 0 0 + -0.8000 -2.5000 0.0000 N 0 0 0 0 0 0 + 0.1900 -2.7100 0.0000 N 0 0 0 0 0 0 + -1.7600 -1.0100 0.0000 N 0 0 0 0 0 0 + -2.6200 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.2100 -0.1100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 6 2 0 + 3 4 1 0 + 3 9 1 0 + 4 5 2 0 + 4 7 1 0 + 5 6 1 0 + 7 8 1 0 +M END +> <BRAND> (1265) +ALDRICH + +> <CAS_RN> (1265) +1750-12-5 + +> <CAT_NO> (1265) +162892 + +> <LONGNAME> (1265) +4-amino-5-hydrazino-4H-1,2,4-triazol-3-yl hydrosulfide + +> <MDL_NO> (1265) +MFCD00003098 + +> <MF> (1265) +C2H6N6S + +> <MW> (1265) +146.176 + +> <NAME> (1265) +Purpald(R) + +> <PURITY> (1265) +99 + +$$$$ +162183 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 1.9400 -0.3300 0.0000 S 0 0 0 0 0 0 + 1.6800 0.6400 0.0000 O 0 0 0 0 0 0 + 2.8400 0.1100 0.0000 O 0 0 0 0 0 0 + 0.9500 -0.5400 0.0000 C 0 0 0 0 0 0 + 0.8500 -1.5300 0.0000 C 0 0 0 0 0 0 + 1.7600 -1.9400 0.0000 C 0 0 0 0 0 0 + 2.4400 -1.1900 0.0000 C 0 0 0 0 0 0 + -0.0100 -2.0300 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 1 3 2 0 + 1 4 1 0 + 1 7 1 0 + 4 5 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 1 0 +M END +> <BRAND> (1266) +ALDRICH + +> <CAS_RN> (1266) +6338-70-1 + +> <CAT_NO> (1266) +162183 + +> <LONGNAME> (1266) +1,1-dioxidotetrahydro-3-thienylamine + +> <MDL_NO> (1266) +A_____162183 + +> <MF> (1266) +C4H9NO2S + +> <MW> (1266) +135.187 + +> <NAME> (1266) +Tetrahydro-3-thiophenamine 1,1-dioxide + +$$$$ +724262 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.2500 1.5200 0.0000 S 0 0 0 0 0 0 + 0.9400 0.5600 0.0000 C 0 0 0 0 0 0 + 1.7500 -0.0200 0.0000 C 0 0 0 0 0 0 + 2.5600 0.5500 0.0000 C 0 0 0 0 0 0 + 2.2500 1.5200 0.0000 C 0 0 0 0 0 0 + 1.7500 -1.0200 0.0000 C 0 0 0 0 0 0 + 2.6100 -1.5300 0.0000 O 0 0 0 0 0 0 + 0.8800 -1.5200 0.0000 N 0 0 0 0 0 0 + -0.0100 0.2400 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 9 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1267) +ALDRICH + +> <CAS_RN> (1267) +189329-96-2 + +> <CAT_NO> (1267) +724262 + +> <LONGNAME> (1267) +2-methyl-3-thiophenecarboxamide + +> <MDL_NO> (1267) +MFCD06409271 + +> <MF> (1267) +C6H7NOS + +> <MW> (1267) +141.194 + +> <NAME> (1267) +2-Methylthiophene-3-carboxamide + +> <PURITY> (1267) +97 + +$$$$ +632813 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -1.0300 1.6700 0.0000 S 0 0 0 0 0 0 + -0.2300 1.0700 0.0000 C 0 0 0 0 0 0 + 0.5800 1.6500 0.0000 C 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + 1.5300 1.3300 0.0000 N 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + 0.6400 -0.4300 0.0000 O 0 0 0 0 0 0 + -1.1000 -0.4300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 7 1 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 7 8 2 0 + 7 9 1 0 +M END +> <BRAND> (1268) +ALDRICH + +> <CAS_RN> (1268) +147123-47-5 + +> <CAT_NO> (1268) +632813 + +> <LONGNAME> (1268) +3-amino-2-thiophenecarboxamide + +> <MDL_NO> (1268) +MFCD00052593 + +> <MF> (1268) +C5H6N2OS + +> <MW> (1268) +142.181 + +> <NAME> (1268) +3-Aminothiophene-2-carboxamide + +> <PURITY> (1268) +97 + +$$$$ +164453 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.0300 1.6700 0.0000 S 0 0 0 0 0 0 + -0.2300 1.0700 0.0000 C 0 0 0 0 0 0 + 0.5800 1.6500 0.0000 C 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + 0.6400 -0.4300 0.0000 O 0 0 0 0 0 0 + -1.1000 -0.4300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1269) +ALDRICH + +> <CAS_RN> (1269) +5813-89-8 + +> <CAT_NO> (1269) +164453 + +> <LONGNAME> (1269) +2-thiophenecarboxamide + +> <MDL_NO> (1269) +MFCD00010425 + +> <MF> (1269) +C5H5NOS + +> <MW> (1269) +127.167 + +> <NAME> (1269) +2-Thiophenecarboxamide + +> <PURITY> (1269) +99 + +$$$$ +T1388 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 0.9300 1.7300 0.0000 S 0 0 0 0 0 0 + 0.8100 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 C 0 0 0 0 0 0 + 2.4000 1.0500 0.0000 C 0 0 0 0 0 0 + 1.9100 1.9300 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.0500 -0.7700 0.0000 O 0 0 0 0 0 0 + -0.9200 0.7300 0.0000 N 0 0 0 0 0 0 + -1.7800 0.2400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1270) +ALDRICH + +> <CAS_RN> (1270) +2361-27-5 + +> <CAT_NO> (1270) +T1388 + +> <LONGNAME> (1270) +2-thiophenecarbohydrazide + +> <MDL_NO> (1270) +MFCD00005435 + +> <MF> (1270) +C5H6N2OS + +> <MW> (1270) +142.181 + +> <NAME> (1270) +2-Thiophenecarboxylic acid hydrazide + +> <PURITY> (1270) +98 + +$$$$ +188808 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.9700 0.0600 0.0000 S 0 0 0 0 0 0 + 1.0400 -0.3400 0.0000 C 0 0 0 0 0 0 + 1.1400 -1.3300 0.0000 C 0 0 0 0 0 0 + 2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.6300 -0.6900 0.0000 C 0 0 0 0 0 0 + 0.1800 0.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 -0.3400 0.0000 N 0 0 0 0 0 0 + 0.1800 1.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 1.6600 0.0000 O 0 0 0 0 0 0 + 1.0400 1.6600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1271) +ALDRICH + +> <CAS_RN> (1271) +21124-40-3 + +> <CAT_NO> (1271) +188808 + +> <LONGNAME> (1271) +amino(2-thienyl)acetic acid + +> <MDL_NO> (1271) +MFCD00005449 + +> <MF> (1271) +C6H7NO2S + +> <MW> (1271) +157.193 + +> <NAME> (1271) +DL-alpha-Amino-2-thiopheneacetic acid + +> <PURITY> (1271) +97 + +$$$$ +750336 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + 1.9700 0.0600 0.0000 S 0 0 0 0 0 0 + 1.0400 -0.3400 0.0000 C 0 0 0 0 0 0 + 1.1400 -1.3300 0.0000 C 0 0 0 0 0 0 + 2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.6300 -0.6900 0.0000 C 0 0 0 0 0 0 + 0.1800 0.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 -0.3400 0.0000 N 0 0 0 0 0 0 + 0.1800 1.1600 0.0000 N 0 0 0 0 0 0 + -0.6800 1.6600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 +M END +> <BRAND> (1272) +ALDRICH + +> <CAS_RN> (1272) +53370-51-7 + +> <CAT_NO> (1272) +750336 + +> <LONGNAME> (1272) +N'-hydroxy-2-thiophenecarboximidamide + +> <MDL_NO> (1272) +MFCD00173698 + +> <MF> (1272) +C5H6N2OS + +> <MW> (1272) +142.181 + +> <NAME> (1272) +Thiophene-2-amidoxime + +> <PURITY> (1272) +96 + +$$$$ +287288 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.9300 1.7300 0.0000 S 0 0 0 0 0 0 + 0.8100 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 C 0 0 0 0 0 0 + 2.4000 1.0500 0.0000 C 0 0 0 0 0 0 + 1.9100 1.9300 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.9200 0.7300 0.0000 C 0 0 0 0 0 0 + -1.7900 0.2300 0.0000 N 0 0 0 0 0 0 + -0.9200 1.7300 0.0000 C 0 0 0 0 0 0 + -0.0600 2.2300 0.0000 O 0 0 0 0 0 0 + -1.7900 2.2300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1273) +ALDRICH + +> <CAS_RN> (1273) +2021-58-1 + +> <CAT_NO> (1273) +287288 + +> <LONGNAME> (1273) +3-(2-thienyl)alanine + +> <MDL_NO> (1273) +MFCD00005459 + +> <MF> (1273) +C7H9NO2S + +> <MW> (1273) +171.22 + +> <NAME> (1273) +3-(2-Thienyl)-DL-alanine + +> <PURITY> (1273) +98 + +$$$$ +423270 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.9300 1.7300 0.0000 S 0 0 0 0 0 0 + 0.8100 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 C 0 0 0 0 0 0 + 2.4000 1.0400 0.0000 C 0 0 0 0 0 0 + 1.9100 1.9300 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.9200 0.7300 0.0000 C 0 0 0 0 0 0 + -1.7900 0.2400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1274) +°C + +> <BRAND> (1274) +ALDRICH + +> <CAS_RN> (1274) +30433-91-1 + +> <CAT_NO> (1274) +423270 + +> <DENSITY> (1274) +1.087 + +> <FP> (1274) +190.4 + +> <FP_UOM> (1274) +°F + +> <LONGNAME> (1274) +2-(2-thienyl)ethanamine + +> <MAX_BP> (1274) +201 + +> <MDL_NO> (1274) +MFCD00051495 + +> <MF> (1274) +C6H9NS + +> <MIN_BP> (1274) +200 + +> <MW> (1274) +127.21 + +> <NAME> (1274) +2-Thiopheneethylamine + +> <PURITY> (1274) +96 + +$$$$ +88424 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + 0.9400 1.7300 0.0000 S 0 0 0 0 0 0 + 0.8200 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 C 0 0 0 0 0 0 + 2.4100 1.0400 0.0000 C 0 0 0 0 0 0 + 1.9200 1.9200 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.9100 0.7300 0.0000 C 0 0 2 0 0 0 + -1.4800 1.0600 0.0000 H 0 0 0 0 0 0 + -1.7800 0.2300 0.0000 N 0 0 0 0 0 0 + -0.9100 1.7300 0.0000 C 0 0 0 0 0 0 + -1.7800 2.2300 0.0000 O 0 0 0 0 0 0 + -0.0500 2.2300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 7 6 1 0 + 7 8 1 1 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1275) +ALDRICH + +> <CAS_RN> (1275) +22951-96-8 + +> <CAT_NO> (1275) +88424 + +> <LONGNAME> (1275) +(2S)-2-amino-3-(2-thienyl)propanoic acid + +> <MDL_NO> (1275) +MFCD00064335 + +> <MF> (1275) +C7H9NO2S + +> <MW> (1275) +171.22 + +> <NAME> (1275) +3-(2-Thienyl)-L-alanine + +> <PURITY> (1275) +98 + +$$$$ +T8910 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 1 0 0 0 0 0999 V2000 + 0.9400 1.7300 0.0000 S 0 0 0 0 0 0 + 0.8200 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 C 0 0 0 0 0 0 + 2.4100 1.0400 0.0000 C 0 0 0 0 0 0 + 1.9200 1.9200 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.9100 0.7300 0.0000 C 0 0 1 0 0 0 + -1.4800 1.0600 0.0000 H 0 0 0 0 0 0 + -1.7800 0.2300 0.0000 N 0 0 0 0 0 0 + -0.9100 1.7300 0.0000 C 0 0 0 0 0 0 + -1.7800 2.2300 0.0000 O 0 0 0 0 0 0 + -0.0500 2.2300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 7 6 1 0 + 7 8 1 6 + 7 9 1 0 + 7 10 1 0 + 10 11 2 0 + 10 12 1 0 +M END +> <BRAND> (1276) +SIGMA + +> <CAS_RN> (1276) +139-86-6 + +> <CAT_NO> (1276) +T8910 + +> <LONGNAME> (1276) +(2R)-2-amino-3-(2-thienyl)propanoic acid + +> <MDL_NO> (1276) +MFCD00077166 + +> <MF> (1276) +C7H9NO2S + +> <MW> (1276) +171.22 + +> <NAME> (1276) +beta-(2-Thienyl)-D-alanine + +$$$$ +220884 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -1.0300 1.6800 0.0000 S 0 0 0 0 0 0 + -0.2200 1.0700 0.0000 C 0 0 0 0 0 0 + 0.5900 1.6500 0.0000 C 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + -1.0900 -0.4300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 +M END +> <BP_UOM> (1277) +°C + +> <BRAND> (1277) +ALDRICH + +> <CAS_RN> (1277) +27757-85-3 + +> <CAT_NO> (1277) +220884 + +> <DENSITY> (1277) +1.103 + +> <FP> (1277) +165.2 + +> <FP_UOM> (1277) +°F + +> <LONGNAME> (1277) +2-thienylmethanamine + +> <MAX_BP> (1277) +99 + +> <MDL_NO> (1277) +MFCD00005460 + +> <MF> (1277) +C5H7NS + +> <MIN_BP> (1277) +95 + +> <MW> (1277) +113.183 + +> <NAME> (1277) +2-Thiophenemethylamine + +$$$$ +T8028 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 1.9700 0.0600 0.0000 S 0 0 0 0 0 0 + 1.0400 -0.3400 0.0000 C 0 0 0 0 0 0 + 1.1400 -1.3300 0.0000 C 0 0 0 0 0 0 + 2.1100 -1.5600 0.0000 C 0 0 0 0 0 0 + 2.6300 -0.6900 0.0000 C 0 0 0 0 0 0 + 0.1800 0.1600 0.0000 C 0 0 1 0 0 0 + -0.3900 0.4900 0.0000 H 0 0 0 0 0 0 + -0.6900 -0.3400 0.0000 N 0 0 0 0 0 0 + 0.1800 1.1600 0.0000 C 0 0 0 0 0 0 + -0.6900 1.6600 0.0000 O 0 0 0 0 0 0 + 1.0400 1.6600 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 6 2 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 6 + 6 8 1 0 + 6 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1278) +SIGMA + +> <CAS_RN> (1278) +43189-45-3 + +> <CAT_NO> (1278) +T8028 + +> <LONGNAME> (1278) +(2S)-amino(2-thienyl)ethanoic acid + +> <MDL_NO> (1278) +MFCD00078081 + +> <MF> (1278) +C6H7NO2S + +> <MW> (1278) +157.193 + +> <NAME> (1278) +D-alpha-(2-Thienyl)glycine + +$$$$ +T2634 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 0 0 0 0 0 0999 V2000 + 0.9300 1.7300 0.0000 S 0 0 0 0 0 0 + 0.8100 0.7300 0.0000 C 0 0 0 0 0 0 + 1.7200 0.3200 0.0000 N 0 0 0 0 0 0 + 2.4000 1.0500 0.0000 C 0 0 0 0 0 0 + 1.9100 1.9300 0.0000 C 0 0 0 0 0 0 + -0.0500 0.2300 0.0000 C 0 0 0 0 0 0 + -0.9200 0.7300 0.0000 C 0 0 0 0 0 0 + -1.7900 0.2300 0.0000 N 0 0 0 0 0 0 + -0.9200 1.7300 0.0000 C 0 0 0 0 0 0 + -0.0600 2.2300 0.0000 O 0 0 0 0 0 0 + -1.7900 2.2300 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 + 7 8 1 0 + 7 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1279) +SIGMA + +> <CAS_RN> (1279) +1596-65-2 + +> <CAT_NO> (1279) +T2634 + +> <LONGNAME> (1279) +3-(1,3-thiazol-2-yl)alanine + +> <MDL_NO> (1279) +MFCD00011560 + +> <MF> (1279) +C6H8N2O2S + +> <MW> (1279) +172.208 + +> <NAME> (1279) +beta-(2-Thiazolyl)-DL-alanine + +$$$$ +721522 + 10061613032D +http://www.chemnavigator.com + 7 7 0 0 0 0 0 0 0 0999 V2000 + -1.0300 1.6800 0.0000 S 0 0 0 0 0 0 + -0.2200 1.0700 0.0000 C 0 0 0 0 0 0 + 0.5900 1.6500 0.0000 N 0 0 0 0 0 0 + 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 + -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 + -0.2300 0.0700 0.0000 C 0 0 0 0 0 0 + -1.0900 -0.4300 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 6 1 0 + 3 4 1 0 + 4 5 2 0 + 6 7 1 0 +M END +> <BRAND> (1280) +ALDRICH + +> <CAS_RN> (1280) +55661-33-1 + +> <CAT_NO> (1280) +721522 + +> <DENSITY> (1280) +1.204 + +> <FP> (1280) +219.2 + +> <FP_UOM> (1280) +°F + +> <LONGNAME> (1280) +1,3-thiazol-2-ylmethanamine + +> <MDL_NO> (1280) +MFCD02854204 + +> <MF> (1280) +C4H6N2S + +> <MW> (1280) +114.171 + +> <NAME> (1280) +2-(Aminomethyl)thiazole + +> <PURITY> (1280) +97 + +$$$$ +519502 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 1.2500 1.5200 0.0000 S 0 0 0 0 0 0 + 0.9400 0.5600 0.0000 C 0 0 0 0 0 0 + 1.7500 -0.0200 0.0000 C 0 0 0 0 0 0 + 2.5600 0.5500 0.0000 C 0 0 0 0 0 0 + 2.2500 1.5200 0.0000 C 0 0 0 0 0 0 + 1.7500 -1.0200 0.0000 C 0 0 0 0 0 0 + 2.6100 -1.5300 0.0000 O 0 0 0 0 0 0 + 0.8800 -1.5200 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 6 7 2 0 + 6 8 1 0 +M END +> <BRAND> (1281) +ALDRICH + +> <CAS_RN> (1281) +51460-47-0 + +> <CAT_NO> (1281) +519502 + +> <LONGNAME> (1281) +3-thiophenecarboxamide + +> <MDL_NO> (1281) +MFCD05664206 + +> <MF> (1281) +C5H5NOS + +> <MW> (1281) +127.167 + +> <NAME> (1281) +3-Thiophenecarboxamide + +> <PURITY> (1281) +98 + +$$$$ +T8528 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 0.6900 -1.8400 0.0000 S 0 0 0 0 0 0 + 0.0100 -1.0900 0.0000 C 0 0 0 0 0 0 + -0.9000 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8000 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.1900 -2.7100 0.0000 C 0 0 0 0 0 0 + -1.7600 -1.0000 0.0000 C 0 0 0 0 0 0 + -2.6300 -1.5000 0.0000 N 0 0 0 0 0 0 + -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8900 0.5000 0.0000 O 0 0 0 0 0 0 + -2.6200 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 3 6 1 0 + 4 5 2 0 + 6 7 1 0 + 6 8 1 0 + 8 9 2 0 + 8 10 1 0 +M END +> <BRAND> (1282) +SIGMA + +> <CAS_RN> (1282) +38150-49-1 + +> <CAT_NO> (1282) +T8528 + +> <LONGNAME> (1282) +amino(3-thienyl)acetic acid + +> <MDL_NO> (1282) +MFCD00079616 + +> <MF> (1282) +C6H7NO2S + +> <MW> (1282) +157.193 + +> <NAME> (1282) +DL-alpha-(3-Thienyl)glycine + +$$$$ +T8403 + 10061613032D +http://www.chemnavigator.com + 11 11 0 0 1 0 0 0 0 0999 V2000 + 0.6900 -1.8400 0.0000 S 0 0 0 0 0 0 + 0.0100 -1.0900 0.0000 C 0 0 0 0 0 0 + -0.9000 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8000 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.1900 -2.7100 0.0000 C 0 0 0 0 0 0 + -1.7600 -1.0000 0.0000 C 0 0 2 0 0 0 + -2.3200 -0.6800 0.0000 H 0 0 0 0 0 0 + -2.6300 -1.5000 0.0000 N 0 0 0 0 0 0 + -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6200 0.5000 0.0000 O 0 0 0 0 0 0 + -0.8900 0.5000 0.0000 O 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 6 3 1 0 + 4 5 2 0 + 6 7 1 1 + 6 8 1 0 + 6 9 1 0 + 9 10 2 0 + 9 11 1 0 +M END +> <BRAND> (1283) +SIGMA + +> <CAS_RN> (1283) +1194-86-1 + +> <CAT_NO> (1283) +T8403 + +> <LONGNAME> (1283) +(2R)-amino(3-thienyl)ethanoic acid + +> <MDL_NO> (1283) +MFCD00079614 + +> <MF> (1283) +C6H7NO2S + +> <MW> (1283) +157.193 + +> <NAME> (1283) +D-alpha-(3-Thienyl)glycine + +$$$$ +739189 + 10061613032D +http://www.chemnavigator.com + 12 13 0 0 1 0 0 0 0 0999 V2000 + -0.2900 2.0200 0.0000 S 0 0 0 0 0 0 + -0.5000 1.0400 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + 1.1200 1.2200 0.0000 N 0 0 0 0 0 0 + 0.7000 2.1200 0.0000 C 0 0 0 0 0 0 + 1.2000 2.9900 0.0000 N 0 0 0 0 0 0 + 0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + -1.3600 -0.4600 0.0000 C 0 0 1 0 0 0 + -1.9200 -0.1400 0.0000 H 0 0 0 0 0 0 + -1.3700 0.5300 0.0000 C 0 0 0 0 0 0 + -2.2300 -0.9600 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 2 11 1 0 + 3 4 1 0 + 3 7 1 0 + 4 5 2 0 + 5 6 1 0 + 7 8 1 0 + 9 8 1 0 + 9 10 1 1 + 9 11 1 0 + 9 12 1 0 +M END +> <BRAND> (1284) +ALDRICH + +> <CAS_RN> (1284) +106092-09-5 + +> <CAT_NO> (1284) +739189 + +> <LONGNAME> (1284) +(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine + +> <MDL_NO> (1284) +MFCD07368003 + +> <MF> (1284) +C7H11N3S + +> <MW> (1284) +169.25 + +> <NAME> (1284) +2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole + +$$$$ +642436 + 10061613032D +http://www.chemnavigator.com + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.2500 -1.6100 0.0000 S 0 0 0 0 0 0 + 0.9500 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.0500 -0.6500 0.0000 C 0 0 0 0 0 0 + -0.3700 -1.6100 0.0000 N 0 0 0 0 0 0 + 0.4400 -2.1900 0.0000 C 0 0 0 0 0 0 + 0.4400 -3.1900 0.0000 N 0 0 0 0 0 0 + -0.4300 -3.6900 0.0000 N 0 0 0 0 0 0 + -0.5500 0.2200 0.0000 C 0 0 0 0 0 0 + -0.0500 1.0800 0.0000 C 0 0 0 0 0 0 + 0.9500 1.0800 0.0000 C 0 0 0 0 0 0 + 1.4500 0.2100 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 2 11 2 0 + 3 4 1 0 + 3 8 2 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 +M END +> <BRAND> (1285) +ALDRICH + +> <CAS_RN> (1285) +615-21-4 + +> <CAT_NO> (1285) +642436 + +> <LONGNAME> (1285) +2-hydrazino-1,3-benzothiazole + +> <MDL_NO> (1285) +MFCD00041849 + +> <MF> (1285) +C7H7N3S + +> <MW> (1285) +165.219 + +> <NAME> (1285) +2-Hydrazinobenzothiazole + +> <PURITY> (1285) +97 + +$$$$ +546399 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + -1.7600 -0.8700 0.0000 S 0 0 0 0 0 0 + -1.0900 -0.1200 0.0000 N 0 0 0 0 0 0 + -1.5900 0.7400 0.0000 N 0 0 0 0 0 0 + -2.5600 0.5400 0.0000 C 0 0 0 0 0 0 + -2.6800 -0.4600 0.0000 C 0 0 0 0 0 0 + -3.5400 -0.9600 0.0000 C 0 0 0 0 0 0 + -3.5400 -1.9600 0.0000 O 0 0 0 0 0 0 + -4.4100 -0.4600 0.0000 N 0 0 0 0 0 0 + -5.2700 -0.9600 0.0000 N 0 0 0 0 0 0 + -3.2900 1.2300 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 4 10 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1286) +ALDRICH + +> <CAS_RN> (1286) +75423-15-3 + +> <CAT_NO> (1286) +546399 + +> <LONGNAME> (1286) +4-methyl-1,2,3-thiadiazole-5-carbohydrazide + +> <MDL_NO> (1286) +MFCD00052212 + +> <MF> (1286) +C4H6N4OS + +> <MW> (1286) +158.184 + +> <NAME> (1286) +4-Methyl-1,2,3-thiadiazole-5-carboxylic acid hydrazide + +> <PURITY> (1286) +97 + +$$$$ +A9834 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + -0.3200 -1.8100 0.0000 S 0 0 0 0 0 0 + 0.5500 -1.3100 0.0000 C 0 0 0 0 0 0 + 0.5500 -0.3200 0.0000 C 0 0 0 0 0 0 + -0.3200 0.1900 0.0000 C 0 0 0 0 0 0 + -1.1800 -0.3100 0.0000 N 0 0 0 0 0 0 + -1.1900 -1.3100 0.0000 C 0 0 0 0 0 0 + -2.0600 -1.8100 0.0000 N 0 0 0 0 0 0 + 1.4100 -1.8100 0.0000 C 0 0 0 0 0 0 + -2.0900 -3.5900 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 +M END +> <BRAND> (1287) +SIGMA + +> <CAS_RN> (1287) +1121-91-1 + +> <CAT_NO> (1287) +A9834 + +> <LONGNAME> (1287) +6-methyl-5,6-dihydro-4H-1,3-thiazin-2-ylamine + +> <MDL_NO> (1287) +MFCD00717539 + +> <MF> (1287) +C5H10N2S · HCl + +> <MW> (1287) +166.674 + +> <NAME> (1287) +2-Amino-5,6-dihydro-6-methyl-4H-1,3-thiazine + +> <PURITY> (1287) +98 + +$$$$ +A79507 + 10061613032D +http://www.chemnavigator.com + 8 8 0 0 0 0 0 0 0 0999 V2000 + 0.3100 -1.9400 0.0000 S 0 0 0 0 0 0 + -0.2000 -1.0800 0.0000 C 0 0 0 0 0 0 + -1.1700 -1.3000 0.0000 C 0 0 0 0 0 0 + -1.9200 -0.6400 0.0000 O 0 0 0 0 0 0 + -1.2700 -2.2900 0.0000 N 0 0 0 0 0 0 + -0.3500 -2.6900 0.0000 C 0 0 0 0 0 0 + -0.1200 -3.6700 0.0000 S 0 0 0 0 0 0 + -2.1400 -2.7900 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 1 0 + 5 8 1 0 + 6 7 2 0 +M END +> <BRAND> (1288) +ALDRICH + +> <CAS_RN> (1288) +1438-16-0 + +> <CAT_NO> (1288) +A79507 + +> <LONGNAME> (1288) +3-amino-2-thioxo-1,3-thiazolidin-4-one + +> <MDL_NO> (1288) +MFCD00005489 + +> <MF> (1288) +C3H4N2OS2 + +> <MW> (1288) +148.21 + +> <NAME> (1288) +3-Aminorhodanine + +> <PURITY> (1288) +99 + +$$$$ +53530 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 2.3700 1.5700 0.0000 S 0 0 0 0 0 0 + 1.8600 2.4300 0.0000 C 0 0 0 0 0 0 + 0.8900 2.2100 0.0000 C 0 0 0 0 0 0 + 0.7900 1.2200 0.0000 C 0 0 0 0 0 0 + 1.7100 0.8200 0.0000 C 0 0 0 0 0 0 + 1.9400 -0.1600 0.0000 O 0 0 0 0 0 0 + -0.0800 0.7200 0.0000 N 0 0 0 0 0 0 + 2.6800 3.0400 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 7 1 0 + 5 6 2 0 +M END +> <BRAND> (1289) +ALDRICH + +> <CAS_RN> (1289) +6038-19-3 + +> <CAT_NO> (1289) +53530 + +> <LONGNAME> (1289) +3-aminodihydro-2(3H)-thiophenone hydrochloride + +> <MDL_NO> (1289) +MFCD00012724 + +> <MF> (1289) +C4H7NOS · HCl + +> <MW> (1289) +153.632 + +> <NAME> (1289) +DL-Homocysteine thiolactone hydrochloride + +> <PURITY> (1289) +99 + +$$$$ +56810 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 2.0000 -0.9800 0.0000 S 0 0 0 0 0 0 + 2.6800 -0.2300 0.0000 C 0 0 0 0 0 0 + 2.1800 0.6300 0.0000 C 0 0 0 0 0 0 + 1.2100 0.4400 0.0000 C 0 0 0 0 0 0 + 1.0900 -0.5600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.0600 0.0000 N 0 0 0 0 0 0 + 3.2200 -1.4600 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 +M END +> <BRAND> (1290) +SIAL + +> <CAS_RN> (1290) +4781-83-3 + +> <CAT_NO> (1290) +56810 + +> <LONGNAME> (1290) +dihydrothiophen-2(3H)-imine hydrochloride + +> <MDL_NO> (1290) +MFCD00039013 + +> <MF> (1290) +C4H7NS · HCl + +> <MW> (1290) +137.633 + +> <NAME> (1290) +2-Iminothiolane hydrochloride + +> <PURITY> (1290) +98 + +$$$$ +53527 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 1 0 0 0 0 0999 V2000 + 2.3600 1.5800 0.0000 S 0 0 0 0 0 0 + 1.8400 2.4500 0.0000 C 0 0 0 0 0 0 + 0.8700 2.2200 0.0000 C 0 0 0 0 0 0 + 0.7700 1.2300 0.0000 C 0 0 1 0 0 0 + 0.7700 0.5800 0.0000 H 0 0 0 0 0 0 + 1.7000 0.8300 0.0000 C 0 0 0 0 0 0 + 1.9200 -0.1400 0.0000 O 0 0 0 0 0 0 + -0.1000 0.7300 0.0000 N 0 0 0 0 0 0 + 2.6800 3.0400 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 4 3 1 0 + 4 5 1 6 + 4 6 1 0 + 4 8 1 0 + 6 7 2 0 +M END +> <BRAND> (1291) +SIAL + +> <CAS_RN> (1291) +31828-68-9 + +> <CAT_NO> (1291) +53527 + +> <LONGNAME> (1291) +(3S)-3-aminodihydro-2(3H)-thiophenone hydrochloride + +> <MDL_NO> (1291) +MFCD00065494 + +> <MF> (1291) +C4H7NOS · HCl + +> <MW> (1291) +153.632 + +> <NAME> (1291) +L-Homocysteine thiolactone hydrochloride + +> <PURITY> (1291) +99 + +$$$$ +263729 + 10061613032D +http://www.chemnavigator.com + 7 6 0 0 0 0 0 0 0 0999 V2000 + 2.0000 -0.9800 0.0000 S 0 0 0 0 0 0 + 2.6800 -0.2300 0.0000 C 0 0 0 0 0 0 + 2.1800 0.6300 0.0000 C 0 0 0 0 0 0 + 1.2100 0.4400 0.0000 N 0 0 0 0 0 0 + 1.0900 -0.5600 0.0000 C 0 0 0 0 0 0 + 0.2200 -1.0600 0.0000 N 0 0 0 0 0 0 + 3.2200 -1.4600 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 +M END +> <BRAND> (1292) +ALDRICH + +> <CAS_RN> (1292) +3882-98-2 + +> <CAT_NO> (1292) +263729 + +> <LONGNAME> (1292) +4,5-dihydro-1,3-thiazol-2-amine hydrochloride + +> <MDL_NO> (1292) +MFCD00012709 + +> <MF> (1292) +C3H6N2S · HCl + +> <MW> (1292) +138.621 + +> <NAME> (1292) +2-Amino-2-thiazoline hydrochloride + +> <PURITY> (1292) +98 + +$$$$ +A80807 + 10061613032D +http://www.chemnavigator.com + 6 6 0 0 0 0 0 0 0 0999 V2000 + -1.7700 -0.8700 0.0000 S 0 0 0 0 0 0 + -1.0900 -0.1200 0.0000 C 0 0 0 0 0 0 + -1.5900 0.7400 0.0000 C 0 0 0 0 0 0 + -2.5600 0.5500 0.0000 N 0 0 0 0 0 0 + -2.6800 -0.4500 0.0000 C 0 0 0 0 0 0 + -3.5400 -0.9500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 +M END +> <BRAND> (1293) +ALDRICH + +> <CAS_RN> (1293) +1779-81-3 + +> <CAT_NO> (1293) +A80807 + +> <LONGNAME> (1293) +4,5-dihydro-1,3-thiazol-2-amine + +> <MDL_NO> (1293) +MFCD00005313 + +> <MF> (1293) +C3H6N2S + +> <MW> (1293) +102.16 + +> <NAME> (1293) +2-Amino-2-thiazoline + +> <PURITY> (1293) +97 + +$$$$ +278882 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 Se 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 6 1 0 + 3 4 1 0 + 3 5 1 0 +M END +> <BRAND> (1294) +ALDRICH + +> <CAS_RN> (1294) +5117-16-8 + +> <CAT_NO> (1294) +278882 + +> <LONGNAME> (1294) +N,N-dimethylselenourea + +> <MDL_NO> (1294) +MFCD00008326 + +> <MF> (1294) +C3H8N2Se + +> <MW> (1294) +151.06 + +> <NAME> (1294) +1,1-Dimethyl-2-selenourea + +> <PURITY> (1294) +97 + +$$$$ +230499 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 -0.5000 0.0000 Se 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 +M END +> <BRAND> (1295) +ALDRICH + +> <CAS_RN> (1295) +630-10-4 + +> <CAT_NO> (1295) +230499 + +> <LONGNAME> (1295) +selenourea + +> <MDL_NO> (1295) +MFCD00008065 + +> <MF> (1295) +CH4N2Se + +> <MW> (1295) +123.006 + +> <NAME> (1295) +Selenourea + +> <PURITY> (1295) +98 + +$$$$ +92768 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 1 0 +M END +> <BP_UOM> (1296) +°C + +> <BRAND> (1296) +ALDRICH + +> <CAS_RN> (1296) +18166-02-4 + +> <CAT_NO> (1296) +92768 + +> <DENSITY> (1296) +0.771 + +> <FP> (1296) +48.2 + +> <FP_UOM> (1296) +°F + +> <LONGNAME> (1296) +(trimethylsilyl)methanamine + +> <MAX_BP> (1296) +94 + +> <MDL_NO> (1296) +MFCD00042931 + +> <MF> (1296) +C4H13NSi + +> <MIN_BP> (1296) +92 + +> <MW> (1296) +103.239 + +> <NAME> (1296) +(Trimethylsilyl)methylamine + +> <PURITY> (1296) +98 + +$$$$ +254649 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 N 0 0 0 0 0 0 + -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 + -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 + -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 7 1 0 + 1 8 1 0 + 1 9 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1297) +ALDRICH + +> <CAS_RN> (1297) +5663-03-6 + +> <CAT_NO> (1297) +254649 + +> <LONGNAME> (1297) +N-[(trimethylsilyl)methyl]urea + +> <MDL_NO> (1297) +MFCD00011693 + +> <MF> (1297) +C5H14N2OSi + +> <MW> (1297) +146.264 + +> <NAME> (1297) +N-[(Trimethylsilyl)methyl]urea + +> <PURITY> (1297) +97 + +$$$$ +588857 + 10061613032D +http://www.chemnavigator.com + 10 9 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 + 1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -3.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 5 1 0 + 1 9 1 0 + 1 10 1 0 + 2 3 1 0 + 3 4 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BP_UOM> (1298) +°C + +> <BRAND> (1298) +ALDRICH + +> <CAS_RN> (1298) +18306-79-1 + +> <CAT_NO> (1298) +588857 + +> <DENSITY> (1298) +0.857 + +> <FP> (1298) +134.6 + +> <FP_UOM> (1298) +°F + +> <LONGNAME> (1298) +3-[ethoxy(dimethyl)silyl]-1-propanamine + +> <MDL_NO> (1298) +MFCD00053947 + +> <MF> (1298) +C7H19NOSi + +> <MIN_BP> (1298) +60 + +> <MW> (1298) +161.319 + +> <NAME> (1298) +3-(Ethoxydimethylsilyl)propylamine + +> <PURITY> (1298) +97 + +$$$$ +367478 + 10061613032D +http://www.chemnavigator.com + 9 8 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 + -0.3700 1.3700 0.0000 C 0 0 0 0 0 0 + 1.3700 0.3700 0.0000 C 0 0 0 0 0 0 + 1.0000 1.7300 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 8 1 0 + 1 9 1 0 + 2 3 1 0 + 4 5 1 0 + 4 6 1 0 + 4 7 1 0 +M END +> <BP_UOM> (1299) +°C + +> <BRAND> (1299) +ALDRICH + +> <CAS_RN> (1299) +41879-39-4 + +> <CAT_NO> (1299) +367478 + +> <LONGNAME> (1299) +(aminooxy)(tert-butyl)dimethylsilane + +> <MAX_BP> (1299) +90 + +> <MDL_NO> (1299) +MFCD00054944 + +> <MF> (1299) +C6H17NOSi + +> <MIN_BP> (1299) +87 + +> <MW> (1299) +147.293 + +> <NAME> (1299) +O-(tert-Butyldimethylsilyl)hydroxylamine + +> <PURITY> (1299) +95 + +$$$$ +440442 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 1 5 1 0 + 1 6 1 0 + 2 3 1 0 +M END +> <BP_UOM> (1300) +°C + +> <BRAND> (1300) +ALDRICH + +> <CAS_RN> (1300) +22737-36-6 + +> <CAT_NO> (1300) +440442 + +> <DENSITY> (1300) +0.86 + +> <FP> (1300) +53.6 + +> <FP_UOM> (1300) +°F + +> <LONGNAME> (1300) +O-(trimethylsilyl)hydroxylamine + +> <MAX_BP> (1300) +100 + +> <MDL_NO> (1300) +MFCD00010872 + +> <MF> (1300) +C3H11NOSi + +> <MIN_BP> (1300) +98 + +> <MW> (1300) +105.212 + +> <NAME> (1300) +O-(Trimethylsilyl)hydroxylamine + +> <PURITY> (1300) +90 + +$$$$ +537918 + 10061613032D +http://www.chemnavigator.com + 9 7 0 0 0 0 0 0 0 0999 V2000 + -5.0500 -2.9000 0.0000 Si 0 0 0 0 0 0 + -5.9200 -3.4000 0.0000 O 0 0 0 0 0 0 + -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 + -2.6000 -1.4900 0.0000 C 0 0 0 0 0 0 + -2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 + -3.4700 -2.9900 0.0000 N 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + 1 2 2 0 + 3 4 1 0 + 3 7 1 0 + 4 5 1 0 + 5 6 1 0 + 7 8 1 0 + 8 9 1 0 +M END +> <BRAND> (1301) +ALDRICH + +> <CAS_RN> (1301) +1173023-01-2 + +> <CAT_NO> (1301) +537918 + +> <LONGNAME> (1301) +N~1~-propyl-1,2-ethanediamine compound with oxosilane (1:1) + +> <MDL_NO> (1301) +MFCD03095961 + +> <MW> (1301) +148.28 + +> <NAME> (1301) +3-(Ethylenediamino)propyl-functionalized silica gel + +$$$$ +472093 + 10061613032D +http://www.chemnavigator.com + 14 13 0 0 0 0 0 0 0 0999 V2000 + 0.5200 -1.3000 0.0000 R# 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 2.6000 0.4900 0.0000 N 0 0 0 0 0 0 + 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 + 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 + 3.4600 -1.0100 0.0000 R# 0 0 0 0 0 0 + 2.5900 -2.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 6 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 1 0 + 12 14 1 0 +M END +> <BRAND> (1302) +ALDRICH + +> <CAS_RN> (1302) +177987-93-8 + +> <CAT_NO> (1302) +472093 + +> <MDL_NO> (1302) +MFCD00269799 + +> <MW> (1302) +174.249 + +> <NAME> (1302) +Ethylenediamine, polymer-bound + +$$$$ +668583 + 10061613032D +http://www.chemnavigator.com + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 R# 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 +M END +> <BRAND> (1303) +ALDRICH + +> <CAT_NO> (1303) +668583 + +> <MDL_NO> (1303) +A_____668583 + +> <MW> (1303) +44.0763 + +> <NAME> (1303) +QuadraPure(R) EDA + +$$$$ +524603 + 10061613032D +http://www.chemnavigator.com + 3 2 0 0 0 0 0 0 0 0999 V2000 + 1.7300 0.0000 0.0000 R# 0 0 0 0 0 0 + 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 +M END +> <BRAND> (1304) +ALDRICH + +> <CAT_NO> (1304) +524603 + +> <MDL_NO> (1304) +MFCD02099308 + +> <MW> (1304) +30.0495 + +> <NAME> (1304) +JandaJel(R)-NH2 + +$$$$ +655422 + 10061613032D +http://www.chemnavigator.com + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.8700 2.5000 0.0000 R# 0 0 0 0 0 0 + 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1305) +ALDRICH + +> <CAT_NO> (1305) +655422 + +> <MDL_NO> (1305) +MFCD07785601 + +> <MW> (1305) +89.1411 + +> <NAME> (1305) +QuadraPure(R) TU + +$$$$ +575550 + 10061613032D +http://www.chemnavigator.com + 7 5 0 0 0 0 0 0 0 0999 V2000 + 0.9400 0.0000 0.0000 R# 0 0 0 0 0 0 + 0.9300 -1.0000 0.0000 C 0 0 0 0 0 0 + 0.0700 -1.5000 0.0000 S 0 0 0 0 0 0 + 0.0700 -2.5000 0.0000 C 0 0 0 0 0 0 + 0.9300 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.8000 -3.0000 0.0000 N 0 0 0 0 0 0 + -0.0100 -4.6500 0.0000 Cl 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 4 6 1 0 +M END +> <BRAND> (1306) +ALDRICH + +> <CAT_NO> (1306) +575550 + +> <MDL_NO> (1306) +MFCD04041158 + +> <MW> (1306) +125.602 + +> <NAME> (1306) +Thiopseudourea hydrochloride, polymer-bound + +$$$$ +81558 + 10061613032D +http://www.chemnavigator.com + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.5200 1.4400 0.0000 R# 0 0 0 0 0 0 + 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 + -0.2100 1.4500 0.0000 C 0 0 0 0 0 0 + -1.0800 0.9600 0.0000 C 0 0 0 0 0 0 + -1.0800 -0.0400 0.0000 C 0 0 0 0 0 0 + -0.2200 -0.5500 0.0000 C 0 0 0 0 0 0 + 0.6500 -0.0500 0.0000 C 0 0 0 0 0 0 + -1.9500 -0.5400 0.0000 C 0 0 0 0 0 0 + -2.8100 -0.0400 0.0000 C 0 0 0 0 0 0 + -3.6800 -0.5400 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 + 9 10 1 0 +M END +> <BRAND> (1307) +ALDRICH + +> <CAT_NO> (1307) +81558 + +> <MDL_NO> (1307) +MFCD01864006 + +> <MW> (1307) +120.174 + +> <NAME> (1307) +Polystyrene A-NH2 + +$$$$ +668591 + 10061613032D +http://www.chemnavigator.com + 9 9 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 R# 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 C 0 0 0 0 0 0 + -1.3700 -2.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 1 0 +M END +> <BRAND> (1308) +ALDRICH + +> <CAT_NO> (1308) +668591 + +> <MDL_NO> (1308) +MFCD08561140 + +> <MW> (1308) +106.147 + +> <NAME> (1308) +QuadraPure(R) BZA + +$$$$ +564397 + 10061613032D +http://www.chemnavigator.com + 12 12 0 0 0 0 0 0 0 0999 V2000 + -0.4800 2.0400 0.0000 R# 0 0 0 0 0 0 + -0.4900 1.0400 0.0000 C 0 0 0 0 0 0 + -1.3600 0.5400 0.0000 C 0 0 0 0 0 0 + -1.3700 -0.4500 0.0000 C 0 0 0 0 0 0 + -0.5000 -0.9600 0.0000 C 0 0 0 0 0 0 + 0.3600 -0.4700 0.0000 C 0 0 0 0 0 0 + 0.3700 0.5400 0.0000 C 0 0 0 0 0 0 + -0.5100 -1.9600 0.0000 S 0 0 0 0 0 0 + 0.4900 -1.9600 0.0000 O 0 0 0 0 0 0 + -1.5100 -1.9500 0.0000 O 0 0 0 0 0 0 + -0.5100 -2.9600 0.0000 N 0 0 0 0 0 0 + -1.3800 -3.4500 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 7 2 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 5 8 1 0 + 6 7 1 0 + 8 9 2 0 + 8 10 2 0 + 8 11 1 0 + 11 12 1 0 +M END +> <BRAND> (1309) +ALDRICH + +> <CAT_NO> (1309) +564397 + +> <MDL_NO> (1309) +A_____564397 + +> <MW> (1309) +171.2 + +> <NAME> (1309) +Sulfonyl hydrazine, polymer-bound + +$$$$ +472107 + 10061613032D +http://www.chemnavigator.com + 11 10 0 0 0 0 0 0 0 0999 V2000 + 3.4600 -0.0100 0.0000 R# 0 0 0 0 0 0 + 2.6000 -0.5100 0.0000 N 0 0 0 0 0 0 + 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 -0.4900 0.0000 N 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 + -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 + -0.8600 2.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 5 9 1 0 + 6 7 1 0 + 7 8 1 0 + 9 10 1 0 + 10 11 1 0 +M END +> <BRAND> (1310) +ALDRICH + +> <CAT_NO> (1310) +472107 + +> <MDL_NO> (1310) +MFCD00804324 + +> <MW> (1310) +145.228 + +> <NAME> (1310) +Tris(2-aminoethyl)amine, polymer-bound + +$$$$ +657646 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 1.0000 0.0000 R# 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 + -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 + -1.7400 -2.0000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 +M END +> <BRAND> (1311) +ALDRICH + +> <CAT_NO> (1311) +657646 + +> <MDL_NO> (1311) +MFCD07785596 + +> <MW> (1311) +59.091 + +> <NAME> (1311) +QuadraPure(R) AEA + +$$$$ +479780 + 10061613032D +http://www.chemnavigator.com + 8 7 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 R# 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 + -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 + -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 + -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 + -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 + -4.3300 0.5100 0.0000 C 0 0 0 0 0 0 + -5.2000 0.0100 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 +M END +> <BRAND> (1312) +ALDRICH + +> <CAT_NO> (1312) +479780 + +> <MDL_NO> (1312) +MFCD01323182 + +> <MW> (1312) +102.159 + +> <NAME> (1312) +Diethylenetriamine, polymer-bound + +$$$$ +516201 + 10061613032D +http://www.chemnavigator.com + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.8700 0.5000 0.0000 R# 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 + 0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 + -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 + -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 +M END +> <BRAND> (1313) +ALDRICH + +> <CAS_RN> (1313) +135266-23-8 + +> <CAT_NO> (1313) +516201 + +> <MDL_NO> (1313) +MFCD04041136 + +> <MW> (1313) +80.0874 + +> <NAME> (1313) +Sulfonyl amide, polymer-bound + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/standardize_output1.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,2824 @@ + + RDKit 2D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 11 16 1 0 + 10 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 19 24 1 0 + 24 25 1 0 + 17 25 1 0 + 25 26 2 0 + 8 26 1 0 +M END +> <mr_id> (1) +4358263 + +> <SMI> (1) +Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 + +$$$$ + + RDKit 2D + + 43 51 0 0 1 0 0 0 0 0999 V2000 + -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 25 30 1 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 38 43 1 0 +M END +> <mr_id> (2) +8573 + +> <SMI> (2) +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 10 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 7 23 1 0 + 18 23 1 0 + 5 24 1 0 + 24 25 2 0 + 2 25 1 0 +M END +> <mr_id> (3) +4027 + +> <SMI> (3) +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +$$$$ + + RDKit 2D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 9 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 1 0 + 25 26 2 0 + 7 26 1 0 +M END +> <mr_id> (4) +600 + +> <SMI> (4) +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 10 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 19 25 1 0 +M END +> <mr_id> (5) +8393 + +> <SMI> (5) +Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + RDKit 2D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 5 7 1 0 + 8 6 2 0 + 7 9 2 0 + 9 8 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 11 13 1 0 + 14 12 1 0 + 13 14 2 0 + 13 15 1 0 + 14 16 1 0 + 15 17 2 0 + 15 18 1 0 + 16 19 2 0 + 16 20 1 0 + 17 21 1 0 + 22 18 2 0 + 19 23 1 0 + 24 20 2 0 + 21 25 2 0 + 25 22 1 0 + 23 26 2 0 + 26 24 1 0 + 25 27 1 0 +M CHG 2 2 1 3 -1 +M END +> <mr_id> (6) +3250 + +> <SMI> (6) +CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 1 0 + 28 29 2 0 + 21 29 1 0 +M END +> <mr_id> (7) +4347423 + +> <SMI> (7) +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +$$$$ + + RDKit 2D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 17 23 1 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 1 0 + 28 29 2 0 + 9 29 1 0 + 7 30 2 0 + 30 31 1 0 + 31 32 2 0 + 5 32 1 0 +M END +> <mr_id> (8) +4255941 + +> <SMI> (8) +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 + +$$$$ + + RDKit 2D + + 35 42 0 0 1 0 0 0 0 0999 V2000 + -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 3 9 1 0 + 9 10 1 6 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 27 32 1 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +M END +> <mr_id> (9) +66 + +> <SMI> (9) +CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 + +$$$$ + + RDKit 2D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 16 1 0 + 10 16 1 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 6 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> (10) +4362206 + +> <SMI> (10) +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +$$$$ + + RDKit 2D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 12 17 1 0 + 10 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 28 30 1 0 + 24 31 1 0 + 31 32 2 0 + 21 32 1 0 + 19 33 2 0 + 8 33 1 0 +M END +> <mr_id> (11) +4270681 + +> <SMI> (11) +CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 18 1 0 + 18 19 1 0 + 11 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 10 24 1 0 + 24 25 1 0 + 7 25 2 0 + 5 26 1 0 + 26 27 1 0 + 26 28 2 0 + 2 28 1 0 +M END +> <mr_id> (12) +13932 + +> <SMI> (12) +Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 + +$$$$ + + RDKit 2D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 8 14 1 0 + 14 15 1 0 + 6 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 29 30 1 0 + 24 30 1 0 +M END +> <mr_id> (13) +13669 + +> <SMI> (13) +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 18 27 1 0 + 22 27 2 0 + 7 28 2 0 + 2 28 1 0 +M END +> <mr_id> (14) +4343227 + +> <SMI> (14) +Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +$$$$ + + RDKit 2D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 21 28 1 0 + 19 29 1 0 + 29 30 2 0 + 16 30 1 0 + 11 31 1 0 + 31 32 2 0 + 8 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 6 37 1 0 + 37 38 1 0 + 3 38 1 0 +M END +> <mr_id> (16) +4210240 + +> <SMI> (16) +CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 + +$$$$ + + RDKit 2D + + 37 40 0 0 0 0 0 0 0 0999 V2000 + -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 24 30 1 0 + 19 31 1 0 + 31 32 1 0 + 17 32 2 0 + 15 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 14 36 1 0 + 36 37 2 0 + 11 37 1 0 +M END +> <mr_id> (17) +4345887 + +> <SMI> (17) +CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 + +$$$$ + + RDKit 2D + + 39 43 0 0 0 0 0 0 0 0999 V2000 + 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 8 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 29 1 0 + 20 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 17 35 1 0 + 30 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 +M END +> <mr_id> (18) +7815 + +> <SMI> (18) +Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C + +$$$$ + + RDKit 2D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 14 24 1 0 + 11 24 1 0 + 8 25 1 0 + 5 25 1 0 +M END +> <mr_id> (19) +4209966 + +> <SMI> (19) +CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 8 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 3 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 26 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 18 35 2 0 + 35 36 1 0 + 36 37 2 0 + 2 37 1 0 + 16 37 1 0 +M END +> <mr_id> (21) +4349584 + +> <SMI> (21) +Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 + +$$$$ + + RDKit 2D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 13 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 24 30 1 0 + 30 31 2 0 + 7 31 1 0 + 11 31 1 0 + 5 32 1 0 + 32 33 2 0 + 2 33 1 0 + 33 34 1 0 +M END +> <mr_id> (22) +902 + +> <SMI> (22) +Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl + +$$$$ + + RDKit 2D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 7 8 1 6 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 18 1 0 + 14 18 2 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 3 0 +M END +> <mr_id> (23) +4362208 + +> <SMI> (23) +C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N + +$$$$ + + RDKit 2D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7485 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 17 23 1 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 27 31 1 0 + 31 32 1 0 + 24 32 1 0 + 15 33 1 0 + 12 33 1 0 +M END +> <mr_id> (24) +4272835 + +> <SMI> (24) +Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 + +$$$$ + + RDKit 2D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 3 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 14 21 1 0 + 12 22 2 0 + 6 22 1 0 + 22 23 1 0 + 23 24 2 0 + 4 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <mr_id> (25) +2423880 + +> <SMI> (25) +CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C + +$$$$ + + RDKit 2D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 3 0 + 18 21 2 0 + 14 21 1 0 + 12 22 2 0 + 8 22 1 0 + 22 23 1 0 + 23 24 2 0 + 6 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 +M END +> <mr_id> (26) +2050 + +> <SMI> (26) +COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC + +$$$$ + + RDKit 2D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 2 8 1 0 + 5 9 1 1 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 9 21 1 0 + 15 21 2 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 22 27 1 0 + 27 28 1 0 +M END +> <mr_id> (27) +3645 + +> <SMI> (27) +CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 11 18 1 0 + 9 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 26 31 1 0 +M END +> <mr_id> (28) +7006 + +> <SMI> (28) +COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 14 20 1 0 + 20 21 1 0 + 12 22 1 0 + 22 23 2 0 + 9 23 1 0 + 23 24 1 0 + 24 25 1 0 + 6 26 1 0 + 26 27 2 0 + 3 27 1 0 +M END +> <mr_id> (29) +4362210 + +> <SMI> (29) +COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 6 12 1 0 + 12 13 1 0 + 3 13 2 0 + 2 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 20 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 18 31 2 0 + 14 31 1 0 +M END +> <mr_id> (30) +4303161 + +> <SMI> (30) +CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 7 12 1 0 + 10 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 23 28 1 0 + 27 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 29 34 1 0 + 21 35 2 0 + 16 35 1 0 + 5 36 1 0 + 36 37 1 0 + 2 37 1 0 +M END +> <mr_id> (31) +2087 + +> <SMI> (31) +CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 6 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 4 16 2 0 + 16 17 1 0 + 2 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 +M END +> <mr_id> (32) +4197090 + +> <SMI> (32) +Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F + +$$$$ + + RDKit 2D + + 40 44 0 0 0 0 0 0 0 0999 V2000 + -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 9 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 29 35 1 0 + 26 36 1 0 + 36 37 1 0 + 36 38 2 0 + 23 38 1 0 + 21 39 1 0 + 17 39 1 0 + 39 40 2 0 + 14 40 1 0 +M END +> <mr_id> (33) +2424686 + +> <SMI> (33) +CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 + +$$$$ + + RDKit 2D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 11 16 1 0 + 16 17 2 0 + 12 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 5 23 1 0 + 20 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 18 29 1 0 + 24 29 1 0 + 10 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 8 35 1 0 + 30 35 1 0 +M END +> <mr_id> (34) +67 + +> <SMI> (34) +CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 + +$$$$ + + RDKit 2D + + 41 45 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +$$$$ + + RDKit 2D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> <mr_id> (36) +4297285 + +> <SMI> (36) +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/standardize_output2.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,2824 @@ + + RDKit 2D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 6 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 11 16 1 0 + 10 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 19 24 1 0 + 24 25 1 0 + 17 25 1 0 + 25 26 2 0 + 8 26 1 0 +M END +> <mr_id> (1) +4358263 + +> <SMI> (1) +Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 + +$$$$ + + RDKit 2D + + 43 51 0 0 1 0 0 0 0 0999 V2000 + -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 6 5 1 6 + 6 7 1 0 + 7 8 1 0 + 3 8 1 0 + 8 9 1 1 + 8 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 11 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 18 23 2 0 + 23 24 1 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 25 30 1 0 + 30 31 1 0 + 6 31 1 0 + 31 32 1 0 + 24 32 2 0 + 32 33 1 0 + 10 33 1 0 + 17 33 2 0 + 4 34 1 6 + 34 35 1 0 + 34 36 1 0 + 36 37 2 0 + 36 38 1 0 + 38 39 2 0 + 39 40 1 0 + 40 41 2 0 + 41 42 1 0 + 42 43 2 0 + 38 43 1 0 +M END +> <mr_id> (2) +8573 + +> <SMI> (2) +CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 10 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 7 23 1 0 + 18 23 1 0 + 5 24 1 0 + 24 25 2 0 + 2 25 1 0 +M END +> <mr_id> (3) +4027 + +> <SMI> (3) +Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 + +$$$$ + + RDKit 2D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 1 + 3 4 1 0 + 4 5 1 0 + 3 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 9 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 22 24 1 0 + 21 25 1 0 + 18 25 1 0 + 25 26 2 0 + 7 26 1 0 +M END +> <mr_id> (4) +600 + +> <SMI> (4) +CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 + +$$$$ + + RDKit 2D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 8 12 1 0 + 11 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 10 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 19 25 1 0 +M END +> <mr_id> (5) +8393 + +> <SMI> (5) +Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + RDKit 2D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 5 7 1 0 + 8 6 2 0 + 7 9 2 0 + 9 8 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 11 13 1 0 + 14 12 1 0 + 13 14 2 0 + 13 15 1 0 + 14 16 1 0 + 15 17 2 0 + 15 18 1 0 + 16 19 2 0 + 16 20 1 0 + 17 21 1 0 + 22 18 2 0 + 19 23 1 0 + 24 20 2 0 + 21 25 2 0 + 25 22 1 0 + 23 26 2 0 + 26 24 1 0 + 25 27 1 0 +M CHG 2 2 1 3 -1 +M END +> <mr_id> (6) +3250 + +> <SMI> (6) +CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 4 9 1 0 + 7 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 10 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 15 20 1 0 + 12 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 24 28 1 0 + 28 29 2 0 + 21 29 1 0 +M END +> <mr_id> (7) +4347423 + +> <SMI> (7) +NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 + +$$$$ + + RDKit 2D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 17 23 1 0 + 22 24 1 0 + 24 25 1 0 + 24 26 1 0 + 24 27 1 0 + 12 28 1 0 + 28 29 2 0 + 9 29 1 0 + 7 30 2 0 + 30 31 1 0 + 31 32 2 0 + 5 32 1 0 +M END +> <mr_id> (8) +4255941 + +> <SMI> (8) +CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 + +$$$$ + + RDKit 2D + + 35 42 0 0 1 0 0 0 0 0999 V2000 + -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 5 4 1 6 + 5 6 1 0 + 6 7 1 0 + 7 8 1 1 + 7 9 1 0 + 3 9 1 0 + 9 10 1 6 + 10 11 1 0 + 7 12 1 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 13 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 23 25 1 0 + 20 25 2 0 + 25 26 1 0 + 26 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 27 32 1 0 + 32 33 1 0 + 5 33 1 0 + 33 34 1 0 + 26 34 2 0 + 34 35 1 0 + 12 35 1 0 + 19 35 2 0 +M END +> <mr_id> (9) +66 + +> <SMI> (9) +CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 + +$$$$ + + RDKit 2D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 6 16 1 0 + 10 16 1 0 + 4 17 2 0 + 17 18 1 0 + 17 19 1 0 + 2 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 6 + 24 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 27 32 1 0 +M END +> <mr_id> (10) +4362206 + +> <SMI> (10) +Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 + +$$$$ + + RDKit 2D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 16 17 1 0 + 12 17 1 0 + 10 18 2 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 1 0 + 29 30 1 0 + 28 30 1 0 + 24 31 1 0 + 31 32 2 0 + 21 32 1 0 + 19 33 2 0 + 8 33 1 0 +M END +> <mr_id> (11) +4270681 + +> <SMI> (11) +CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 12 18 1 0 + 18 19 1 0 + 11 20 1 0 + 20 21 2 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 10 24 1 0 + 24 25 1 0 + 7 25 2 0 + 5 26 1 0 + 26 27 1 0 + 26 28 2 0 + 2 28 1 0 +M END +> <mr_id> (12) +13932 + +> <SMI> (12) +Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 + +$$$$ + + RDKit 2D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 11 13 1 0 + 13 14 2 0 + 8 14 1 0 + 14 15 1 0 + 6 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 27 29 1 0 + 29 30 1 0 + 24 30 1 0 +M END +> <mr_id> (13) +13669 + +> <SMI> (13) +COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 5 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 9 11 1 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 15 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 25 27 1 0 + 18 27 1 0 + 22 27 2 0 + 7 28 2 0 + 2 28 1 0 +M END +> <mr_id> (14) +4343227 + +> <SMI> (14) +Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 + +$$$$ + + RDKit 2D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 12 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 8 26 2 0 + 26 27 1 0 + 27 28 2 0 + 6 28 1 0 + 2 28 1 0 +M END +> <mr_id> (15) +4309480 + +> <SMI> (15) +CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 + +$$$$ + + RDKit 2D + + 38 41 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 23 26 2 0 + 26 27 1 0 + 27 28 2 0 + 21 28 1 0 + 19 29 1 0 + 29 30 2 0 + 16 30 1 0 + 11 31 1 0 + 31 32 2 0 + 8 32 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 6 37 1 0 + 37 38 1 0 + 3 38 1 0 +M END +> <mr_id> (16) +4210240 + +> <SMI> (16) +CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 + +$$$$ + + RDKit 2D + + 37 40 0 0 0 0 0 0 0 0999 V2000 + -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 3 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 24 30 1 0 + 19 31 1 0 + 31 32 1 0 + 17 32 2 0 + 15 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 14 36 1 0 + 36 37 2 0 + 11 37 1 0 +M END +> <mr_id> (17) +4345887 + +> <SMI> (17) +CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 + +$$$$ + + RDKit 2D + + 39 43 0 0 0 0 0 0 0 0999 V2000 + 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 2 7 1 0 + 5 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 8 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 24 29 1 0 + 20 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 17 35 1 0 + 30 35 1 0 + 10 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 +M END +> <mr_id> (18) +7815 + +> <SMI> (18) +Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C + +$$$$ + + RDKit 2D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 2 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 14 24 1 0 + 11 24 1 0 + 8 25 1 0 + 5 25 1 0 +M END +> <mr_id> (19) +4209966 + +> <SMI> (19) +CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 + +$$$$ + + RDKit 2D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 5 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 11 15 1 0 + 15 16 2 0 + 8 16 1 0 + 13 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 + 27 28 1 0 + 17 28 1 0 + 28 29 2 0 +M END +> <mr_id> (20) +4362207 + +> <SMI> (20) +CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 8 11 1 0 + 11 12 1 0 + 11 13 1 0 + 11 14 1 0 + 3 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 20 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 26 30 1 0 + 29 31 1 0 + 31 32 1 0 + 31 33 1 0 + 31 34 1 0 + 18 35 2 0 + 35 36 1 0 + 36 37 2 0 + 2 37 1 0 + 16 37 1 0 +M END +> <mr_id> (21) +4349584 + +> <SMI> (21) +Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 + +$$$$ + + RDKit 2D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 18 23 1 0 + 13 24 2 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 24 30 1 0 + 30 31 2 0 + 7 31 1 0 + 11 31 1 0 + 5 32 1 0 + 32 33 2 0 + 2 33 1 0 + 33 34 1 0 +M END +> <mr_id> (22) +902 + +> <SMI> (22) +Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl + +$$$$ + + RDKit 2D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 2 7 1 0 + 7 8 1 6 + 8 9 1 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 10 18 1 0 + 14 18 2 0 + 5 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 1 0 + 22 23 3 0 +M END +> <mr_id> (23) +4362208 + +> <SMI> (23) +C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N + +$$$$ + + RDKit 2D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7485 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 1 0 + 6 8 2 0 + 2 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 1 0 + 21 23 2 0 + 17 23 1 0 + 19 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 27 31 1 0 + 31 32 1 0 + 24 32 1 0 + 15 33 1 0 + 12 33 1 0 +M END +> <mr_id> (24) +4272835 + +> <SMI> (24) +Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 + +$$$$ + + RDKit 2D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 3 0 + 9 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 1 0 + 19 21 2 0 + 14 21 1 0 + 12 22 2 0 + 6 22 1 0 + 22 23 1 0 + 23 24 2 0 + 4 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 1 0 + 31 32 1 0 + 31 33 1 0 +M END +> <mr_id> (25) +2423880 + +> <SMI> (25) +CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C + +$$$$ + + RDKit 2D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 3 0 + 18 21 2 0 + 14 21 1 0 + 12 22 2 0 + 8 22 1 0 + 22 23 1 0 + 23 24 2 0 + 6 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 +M END +> <mr_id> (26) +2050 + +> <SMI> (26) +COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC + +$$$$ + + RDKit 2D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 1 + 6 8 1 0 + 2 8 1 0 + 5 9 1 1 + 9 10 2 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 9 21 1 0 + 15 21 2 0 + 19 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 22 27 1 0 + 27 28 1 0 +M END +> <mr_id> (27) +3645 + +> <SMI> (27) +CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 14 15 1 0 + 14 16 1 0 + 16 17 1 0 + 16 18 2 0 + 11 18 1 0 + 9 19 2 0 + 5 19 1 0 + 19 20 1 0 + 20 21 2 0 + 3 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 1 0 + 30 31 1 0 + 26 31 1 0 +M END +> <mr_id> (28) +7006 + +> <SMI> (28) +COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 14 20 1 0 + 20 21 1 0 + 12 22 1 0 + 22 23 2 0 + 9 23 1 0 + 23 24 1 0 + 24 25 1 0 + 6 26 1 0 + 26 27 2 0 + 3 27 1 0 +M END +> <mr_id> (29) +4362210 + +> <SMI> (29) +COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 + +$$$$ + + RDKit 2D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 7 9 1 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 6 12 1 0 + 12 13 1 0 + 3 13 2 0 + 2 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 23 25 1 0 + 25 26 2 0 + 20 26 1 0 + 25 27 1 0 + 27 28 2 0 + 27 29 2 0 + 27 30 1 0 + 18 31 2 0 + 14 31 1 0 +M END +> <mr_id> (30) +4303161 + +> <SMI> (30) +CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 + +$$$$ + + RDKit 2D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 7 12 1 0 + 10 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 19 21 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 2 0 + 23 28 1 0 + 27 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 2 0 + 29 34 1 0 + 21 35 2 0 + 16 35 1 0 + 5 36 1 0 + 36 37 1 0 + 2 37 1 0 +M END +> <mr_id> (31) +2087 + +> <SMI> (31) +CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 + +$$$$ + + RDKit 2D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 6 11 1 0 + 9 12 1 0 + 12 13 2 0 + 12 14 2 0 + 12 15 1 0 + 4 16 2 0 + 16 17 1 0 + 2 17 1 0 + 17 18 1 0 + 18 19 2 0 + 18 20 1 0 + 20 21 2 0 + 21 22 1 0 + 21 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 20 26 1 0 + 26 27 1 0 +M END +> <mr_id> (32) +4197090 + +> <SMI> (32) +Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F + +$$$$ + + RDKit 2D + + 40 44 0 0 0 0 0 0 0 0999 V2000 + -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 9 13 1 0 + 12 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 21 22 1 0 + 22 23 1 0 + 23 24 2 0 + 24 25 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 29 30 2 0 + 30 31 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 29 35 1 0 + 26 36 1 0 + 36 37 1 0 + 36 38 2 0 + 23 38 1 0 + 21 39 1 0 + 17 39 1 0 + 39 40 2 0 + 14 40 1 0 +M END +> <mr_id> (33) +2424686 + +> <SMI> (33) +CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 + +$$$$ + + RDKit 2D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 5 4 1 1 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 11 16 1 0 + 16 17 2 0 + 12 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 1 0 + 5 23 1 0 + 20 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 18 29 1 0 + 24 29 1 0 + 10 30 1 0 + 30 31 2 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 8 35 1 0 + 30 35 1 0 +M END +> <mr_id> (34) +67 + +> <SMI> (34) +CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 + +$$$$ + + RDKit 2D + + 41 45 0 0 0 0 0 0 0 0999 V2000 + -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 5 10 1 0 + 10 11 1 0 + 11 12 2 0 + 3 12 1 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 15 16 1 0 + 16 17 1 0 + 17 18 1 0 + 18 19 1 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 17 22 1 0 + 6 23 1 0 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 23 28 1 0 + 26 29 1 0 + 29 30 2 0 + 29 31 1 0 + 31 32 1 0 + 32 33 2 0 + 33 34 1 0 + 34 35 2 0 + 35 36 1 0 + 36 37 1 0 + 37 38 1 0 + 37 39 1 0 + 35 40 1 0 + 40 41 2 0 + 32 41 1 0 +M END +> <mr_id> (35) +4291116 + +> <SMI> (35) +COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 + +$$$$ + + RDKit 2D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 1 0 + 9 10 2 0 + 10 11 1 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 2 0 + 17 18 1 0 + 17 19 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 16 22 1 0 + 22 23 1 0 + 15 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 1 0 + 26 28 2 0 + 28 29 1 0 + 29 30 2 0 + 24 30 1 0 + 30 31 1 0 + 12 31 1 0 + 31 32 2 0 + 9 32 1 0 + 7 33 1 0 + 33 34 2 0 + 4 34 1 0 +M END +> <mr_id> (36) +4297285 + +> <SMI> (36) +OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sulfonyl_chloride.sdf Tue Jul 21 05:23:34 2020 -0400 @@ -0,0 +1,30 @@ + + RDKit + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 3 1 0 + 3 4 2 0 + 4 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 2 0 + 9 11 2 0 + 9 12 1 0 + 8 3 1 0 +M END +$$$$ \ No newline at end of file