Mercurial > repos > bgruening > ctb_rdkit_descriptors
view test-data/sucos_cluster.sdf @ 5:1cf3bab54ddd draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 09b22cceacb34dd4c6c1b42890f93232df128208"
| author | bgruening |
|---|---|
| date | Sat, 21 Mar 2020 14:04:00 -0400 |
| parents | 617d4555d8d3 |
| children |
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RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 25.8690 10.6750 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 11.4770 18.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1650 12.4880 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1480 13.2570 18.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7300 13.0010 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6190 13.8450 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3280 11.9670 20.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9000 11.7560 21.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1990 10.4520 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3800 10.3250 23.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7510 9.1510 24.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5930 11.5910 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2540 11.3630 25.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5710 12.5910 26.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1760 12.4110 28.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7810 12.0710 28.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5060 10.8660 27.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8170 11.0700 25.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3600 11.2090 19.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 13 1 0 19 7 2 0 19 2 1 0 M END $$$$ RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 22.8090 9.2070 24.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4710 10.1080 23.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8900 9.6340 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5680 10.5170 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7580 11.8790 21.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3130 12.3920 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5210 13.7530 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0810 14.2110 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4470 13.3190 24.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2450 11.9700 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6750 11.4850 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 2 1 0 11 10 2 0 11 6 1 0 M END $$$$ RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 22.7770 9.1670 24.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4280 10.0140 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6770 11.3690 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2930 12.2600 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6430 11.7880 22.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2220 12.6270 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5740 12.1120 20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3400 10.7540 19.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7580 9.9010 20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4090 10.3980 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7960 9.5320 23.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 10 5 1 0 11 10 2 0 11 2 1 0 M END $$$$ RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 22.4510 9.0090 24.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5180 10.3550 24.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9990 11.2350 24.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1030 12.5320 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7060 13.0330 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1940 12.1570 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0810 10.8000 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5800 9.9040 21.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5550 10.3020 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9570 10.4800 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 10.2030 20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3650 10.3660 20.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5090 10.8070 18.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3830 11.0830 18.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1090 10.9240 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 M END $$$$ RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 25.2210 12.3240 18.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2950 10.9960 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3010 10.4520 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2220 11.2280 19.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1370 10.6280 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4080 10.7370 21.9940 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4270 9.8630 22.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7420 9.8660 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1460 9.4340 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 10.3610 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8510 10.3500 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1570 12.5620 19.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1500 13.1090 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 12.8500 17.2940 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 6 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 4 1 0 13 12 2 0 13 1 1 0 14 1 1 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 22.7740 9.2060 24.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6730 10.1680 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6480 11.5040 24.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5410 12.4950 23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4360 12.1560 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4390 10.8180 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3390 10.4160 20.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4770 9.5130 19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 10.1870 19.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 11.2540 18.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 11.8750 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 11.4120 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 11.7950 19.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1750 10.9440 20.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 10.0690 21.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 10.3360 20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8240 9.7170 20.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5470 9.8480 22.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 2 0 17 9 1 0 18 6 2 0 18 2 1 0 M END $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 22.6900 9.3460 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7870 10.6500 24.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0810 11.5110 25.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1550 12.8130 24.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9370 13.3140 23.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6290 12.4490 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5360 11.0880 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2030 10.1450 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9100 10.4610 20.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1110 10.8820 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9310 11.3890 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0150 11.7690 17.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2920 11.6680 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5080 11.1670 19.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4040 10.7800 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 11.0930 19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 12.0650 19.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0910 11.9730 20.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3740 10.9330 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4890 9.9800 21.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2660 10.0830 20.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 M END $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 21.2480 11.2160 24.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 11 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 M END $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 1 1 0 6 5 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 8 1 0 13 12 2 0 5 14 1 1 15 14 1 0 16 14 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 11 1 0 M END $$$$ RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 24.4730 11.1990 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5530 12.0600 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 11.0460 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8330 10.4330 20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 12.7690 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5550 11.7420 17.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3160 10.6870 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6290 12.6010 17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6740 10.0940 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 13.2880 16.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 4 1 0 8 6 1 0 8 5 2 0 9 7 1 0 10 8 1 0 M END $$$$ RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 23.8350 12.2020 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4520 11.9220 18.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0420 12.8700 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9370 11.8100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2680 12.2940 17.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 13.2520 18.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8350 10.2970 20.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4680 12.9560 17.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1570 9.7480 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7030 9.9910 21.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 13.3220 16.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 4 1 0 8 6 1 0 8 5 2 0 7 9 1 1 10 7 1 0 11 8 1 0 M END $$$$ RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 26.5880 11.6480 19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 11.0670 20.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 11.8420 17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0300 12.0720 19.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5820 10.6900 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5420 11.4720 17.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4990 12.4120 16.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9860 10.8940 19.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8950 10.8910 18.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8700 10.0590 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8110 11.0000 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6380 10.2010 22.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 3 1 0 8 4 1 0 9 5 2 0 9 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 M END $$$$ RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 26.3090 11.5670 19.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7750 11.8580 19.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5460 10.8930 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6820 11.9660 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9150 13.1100 20.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4910 10.6030 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 10.6200 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3290 11.7060 17.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 12.6330 16.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3630 13.3270 20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 10.8590 20.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5890 11.0260 18.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3960 9.8840 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 12.1210 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0220 10.5180 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2950 9.8120 22.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 1 2 0 4 1 1 0 5 2 1 0 6 2 1 0 7 3 1 0 8 4 2 0 9 4 1 0 10 5 1 0 11 6 1 0 12 7 2 0 12 8 1 0 13 7 1 0 14 11 1 0 14 10 1 0 15 13 1 0 16 15 1 0 M END $$$$ RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 22.7740 12.1470 21.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7850 10.8240 21.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6560 12.6100 23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6870 9.8820 22.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5650 11.6780 24.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5850 10.3170 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4960 9.4180 24.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9020 10.2670 20.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2600 10.6130 19.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3490 10.0260 18.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6380 13.7910 23.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 1 0 6 4 2 0 6 5 1 0 7 6 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 3 2 0 M END $$$$ RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 9 1 0 11 9 1 0 12 10 1 0 14 13 1 0 15 13 1 0 15 11 1 0 16 11 1 0 16 14 1 0 M END $$$$ RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 24.9160 11.0760 18.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3310 13.0460 22.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6000 11.5170 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6100 11.1450 23.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7140 11.3770 19.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4280 9.4120 22.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1210 10.7880 20.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7070 8.9480 24.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4530 10.3520 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3350 10.4940 19.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1050 10.6670 21.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2560 11.7850 22.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7070 13.9200 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4360 13.2790 24.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1080 11.9120 24.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5860 9.7850 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6480 10.5560 21.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2500 9.4650 20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9360 9.3320 19.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9950 10.2990 20.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3670 11.3850 20.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6840 11.5160 21.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 3 1 0 7 5 2 0 9 7 1 0 10 9 2 0 10 1 1 0 11 7 1 6 11 6 1 0 12 11 1 0 12 4 1 0 12 2 2 0 13 2 1 0 14 13 1 0 15 14 1 0 15 4 1 0 16 8 1 0 16 6 2 0 16 4 1 0 17 11 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 M END $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 23.0570 13.6990 19.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 24.3800 11.5110 19.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3810 9.0730 24.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4910 12.0840 19.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3420 10.7790 23.4160 S 0 0 0 0 0 0 0 0 0 0 0 0 24.4650 10.2680 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7190 11.1360 25.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3180 9.7250 21.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0710 10.4120 21.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9780 11.6500 20.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1280 12.1890 19.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6060 11.2010 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 11.6720 20.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 10.5000 20.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4190 10.8450 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8490 9.8150 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5960 10.2440 24.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 6 2 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 2 1 0 11 1 1 0 12 4 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 5 1 0 16 9 1 0 17 5 1 0 17 7 1 0 17 3 2 0 M END $$$$ RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 20.7710 13.9090 17.3950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.5990 12.4190 25.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0370 11.1510 25.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8530 10.4770 24.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3090 9.2030 24.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1930 11.0810 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7230 12.4090 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9220 13.0940 24.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9870 10.3560 21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3000 10.3030 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5580 11.6070 20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7250 12.3660 20.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9740 13.5980 19.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0570 14.0730 18.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8900 13.3170 18.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6410 12.0820 19.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 2 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 1 1 0 15 14 1 0 16 15 2 0 16 11 1 0 M END $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 25.3290 10.4220 19.4450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.8630 10.2850 24.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7910 10.8780 25.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3810 12.4340 23.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2730 11.7550 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9910 10.7760 23.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7520 11.8870 25.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7100 9.3050 24.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5480 11.5280 26.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3220 13.3140 25.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8570 10.3260 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8180 11.0860 21.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5520 12.4460 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4570 13.1680 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6300 12.5320 19.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9010 11.1800 20.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9980 10.4540 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 2 0 6 5 1 0 6 2 1 0 7 3 1 0 7 5 1 0 8 2 2 0 7 9 1 1 10 7 1 0 11 6 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 1 1 0 16 15 1 0 17 16 2 0 17 12 1 0 M END $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 18.0360 15.1780 25.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.1580 9.9560 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7380 9.4450 22.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3070 12.9370 22.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5180 11.7630 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0160 11.2920 23.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2400 10.5640 21.5800 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6590 9.2240 24.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0010 10.7000 20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7110 10.4760 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3150 12.0980 24.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0470 12.4840 25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6470 11.7740 26.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4310 12.1180 27.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6170 13.1760 26.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0220 13.8920 25.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2380 13.5470 25.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3110 9.9210 20.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0210 11.7480 19.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4670 11.0980 20.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 2 0 6 5 1 0 6 2 1 0 7 3 1 0 7 5 1 0 8 2 2 0 9 7 1 0 7 10 1 6 11 6 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 1 1 0 17 16 2 0 17 12 1 0 20 18 1 6 20 9 1 0 20 19 1 0 M END $$$$ RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 7 6 1 0 7 5 2 0 8 6 1 0 9 8 2 0 10 9 1 0 10 7 1 0 11 9 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END $$$$ RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8550 12.0130 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4090 12.8650 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2040 13.2140 18.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9460 13.0790 18.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8500 14.9600 16.8550 S 0 0 0 0 0 0 0 0 0 0 0 0 20.8860 14.2450 18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5460 13.9340 17.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9520 9.8170 22.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6670 10.2610 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0640 9.3990 24.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 8 7 1 0 10 9 1 0 10 7 2 0 11 9 1 0 11 8 2 0 12 4 1 0 13 12 2 0 14 13 1 0 15 5 1 0 15 14 2 0 16 13 1 0 M END $$$$ RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 22.5850 11.1260 22.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4650 13.2910 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5180 12.9300 23.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7650 9.4680 24.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0740 12.4520 20.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7590 10.2030 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3310 9.5780 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2170 10.4950 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1050 11.7710 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 6 3 2 0 6 2 1 0 6 1 1 0 1 7 1 6 8 5 1 0 8 1 1 0 9 4 2 0 9 2 1 0 10 4 1 0 11 7 1 0 11 5 1 0 12 9 1 0 13 10 2 0 14 13 1 0 14 12 2 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4100 11.1460 22.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7250 10.1530 20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1600 10.2940 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2690 10.4280 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5300 12.6970 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1960 9.6620 23.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1850 11.6950 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4560 10.4360 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6380 9.6050 24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1900 10.7600 24.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9280 10.7000 26.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3740 10.6570 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9950 12.4010 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6260 11.5710 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 2 4 1 6 5 3 1 0 7 4 1 0 8 5 2 0 8 6 1 0 7 9 1 1 10 7 1 0 11 9 1 0 12 9 2 0 13 10 1 0 13 2 1 0 14 2 1 0 15 14 2 0 16 14 1 0 17 16 1 0 17 6 2 0 17 1 1 0 18 11 1 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 22.3040 13.8190 23.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1100 12.5920 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6750 9.8630 22.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3470 12.1200 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 11.6650 23.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1410 10.7430 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9440 9.3390 24.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4280 10.2710 23.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0560 11.3180 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 5 2 1 0 6 3 1 0 6 4 2 0 8 3 2 0 8 7 1 0 8 5 1 0 9 5 1 0 10 6 1 1 11 10 1 0 11 12 1 1 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 11 1 0 18 10 1 0 M END $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 21.7710 13.6180 23.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8560 9.3660 24.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4690 11.5700 23.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6120 10.1510 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 10.7440 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 10.6220 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2630 11.1540 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 11.9410 17.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 11.4010 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 6 4 3 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 1 2 0 9 7 1 0 10 4 1 0 10 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 13 1 0 18 17 2 0 M END $$$$ RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 6 4 3 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 1 0 9 1 2 0 10 4 1 0 10 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 11 13 1 6 12 14 1 6 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 M END $$$$ RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9320 9.2680 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 11.3380 18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 1 5 1 6 6 2 2 0 7 2 1 0 8 3 2 0 9 4 1 0 10 6 1 0 11 7 2 0 12 8 1 0 12 9 1 0 13 8 1 0 14 10 2 0 14 11 1 0 15 14 1 0 16 15 1 0 M END $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7250 10.9910 21.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4510 10.1860 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8260 9.3810 24.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7290 12.3950 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 4 1 1 0 5 1 1 0 6 2 1 0 6 5 1 0 7 6 2 0 8 5 1 0 4 9 1 6 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 4 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 M END $$$$ RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 3 2 0 5 2 1 0 6 5 1 0 7 1 1 0 7 6 1 0 8 3 1 0 M END $$$$ RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 6 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 1 12 7 1 0 13 12 1 0 14 13 1 0 15 7 1 0 15 14 2 0 16 14 1 0 17 3 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 M END $$$$ RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 1 1 0 7 3 1 0 9 8 2 0 10 9 1 0 11 8 1 0 12 7 1 0 12 8 1 6 12 2 1 0 13 12 1 0 13 5 1 1 14 13 1 0 14 4 1 0 15 6 1 0 15 2 2 0 15 4 1 0 16 11 2 0 17 10 2 0 17 16 1 0 18 11 1 0 19 17 1 0 M END $$$$ RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 4 2 1 0 6 4 1 0 7 6 1 0 7 3 1 0 8 5 1 0 8 2 2 0 8 3 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 14 1 0 16 12 1 0 M END $$$$ RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 7 3 1 1 7 5 1 0 8 4 1 6 8 7 1 0 9 6 1 0 10 8 1 0 10 6 2 0 11 6 1 0 11 5 1 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 13 4 1 0 14 6 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 14 1 0 18 17 1 0 M END $$$$