Mercurial > repos > bgruening > openbabel_remduplicates
view test-data/ligands_with_title.sdf @ 12:50ca8845e7f5 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:38:56 -0400 |
| parents | 1dd562ae055d |
| children |
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abc_one 26 30 0 0 0 0 999 V2000 -8.6396 0.9568 0.0000 O 0 0 -7.6023 1.5602 0.0000 C 0 0 -7.6071 3.0602 0.0000 C 0 0 -6.3104 3.8143 0.0000 C 0 0 -5.0090 3.0685 0.0000 C 0 0 -5.0040 1.5682 0.0000 C 0 0 -6.3008 0.8143 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5059 -2.8197 0.0000 N 0 0 -1.2156 -3.5847 0.0000 C 0 0 -1.2329 -5.0846 0.0000 C 0 0 -2.5404 -5.8196 0.0000 O 0 0 -3.8308 -5.0547 0.0000 C 0 0 -3.8135 -3.5548 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 17 25 2 0 25 26 1 0 8 26 2 0 M END > <mr_id> 4358263 > <SMI> Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 $$$$ abc_two 43 51 0 0 1 0 999 V2000 -4.7204 3.3431 0.0000 C 0 0 -4.1471 2.2890 0.0000 O 0 0 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 -1.8100 3.5000 0.0000 C 0 0 1 0 0 0 -0.2400 3.5200 0.0000 C 0 0 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 -1.0600 2.1800 0.0000 O 0 0 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 -3.0300 0.9300 0.0000 C 0 0 -0.9800 -0.7800 0.0000 N 0 0 -2.1300 -1.4600 0.0000 C 0 0 -3.3200 -0.7600 0.0000 C 0 0 -4.5500 -1.4800 0.0000 C 0 0 -4.5800 -2.7700 0.0000 C 0 0 -3.3400 -3.4700 0.0000 C 0 0 -2.1300 -2.7900 0.0000 C 0 0 0.2400 -2.7700 0.0000 C 0 0 1.4300 -3.4700 0.0000 C 0 0 1.7600 -4.9700 0.0000 C 0 0 3.2600 -5.0800 0.0000 N 0 0 3.8500 -3.6300 0.0000 C 0 0 4.9971 -3.2777 0.0000 O 0 0 2.6600 -2.7500 0.0000 C 0 0 2.6800 -1.4600 0.0000 C 0 0 3.7900 0.5600 0.0000 C 0 0 4.9600 1.2800 0.0000 C 0 0 4.9600 2.6300 0.0000 C 0 0 3.8100 3.2900 0.0000 C 0 0 2.6400 2.5900 0.0000 C 0 0 2.6400 1.2400 0.0000 C 0 0 1.4900 0.5400 0.0000 N 0 0 1.4500 -0.7600 0.0000 C 0 0 0.2400 -1.4400 0.0000 C 0 0 -2.5511 4.8030 0.0000 N 0 0 -1.9442 5.8382 0.0000 C 0 0 -4.0519 4.8135 0.0000 C 0 0 -4.6588 3.7783 0.0000 O 0 0 -4.7941 6.1180 0.0000 C 0 0 -6.2940 6.1306 0.0000 C 0 0 -7.0331 7.4359 0.0000 C 0 0 -6.2722 8.7286 0.0000 C 0 0 -4.7723 8.7160 0.0000 C 0 0 -4.0332 7.4108 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 3 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 18 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 2 0 30 31 1 0 6 31 1 0 31 32 1 0 24 32 2 0 32 33 1 0 10 33 1 0 17 33 2 0 4 34 1 6 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 38 43 2 0 M END > <mr_id> 8573 > <SMI> CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9 $$$$ abc_three 25 28 0 0 0 0 999 V2000 -6.2193 5.8633 0.0000 Cl 0 0 -5.1815 5.2608 0.0000 C 0 0 -3.8807 6.0076 0.0000 C 0 0 -2.5835 5.2544 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 C 0 0 -2.5870 -3.7544 0.0000 C 0 0 -2.5835 -5.2544 0.0000 C 0 0 -3.8807 -6.0076 0.0000 C 0 0 -5.1815 -5.2608 0.0000 N 0 0 -5.1852 -3.7608 0.0000 C 0 0 -3.8880 -3.0076 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8880 3.0076 0.0000 C 0 0 -5.1852 3.7608 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 2 0 10 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 7 23 2 0 18 23 1 0 5 24 2 0 24 25 1 0 2 25 2 0 M END > <mr_id> 4027 > <SMI> Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 $$$$ abc_four 26 28 0 0 1 0 999 V2000 -1.2878 3.1508 0.0000 C 0 0 -2.3292 3.7470 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 2 0 0 0 -4.9300 3.7369 0.0000 C 0 0 -4.9364 4.9369 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.3556 2.8737 0.0000 C 0 0 1.3808 3.5211 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 2 0 9 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 1 0 18 25 2 0 25 26 1 0 7 26 2 0 M END > <mr_id> 600 > <SMI> CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 $$$$ abc_five 25 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 N 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -6.8192 8.3502 0.0000 F 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 2 0 10 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 19 25 2 0 M END > <mr_id> 8393 > <SMI> Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 $$$$ abc_six 27 30 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 N 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -6.8192 8.3502 0.0000 F 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 2 0 12 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 21 27 2 0 M END > <mr_id> 3250 > <SMI> CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 $$$$ abc_seven 29 33 0 0 0 0 999 V2000 -12.5295 0.6317 0.0000 N 0 0 -11.9608 1.6884 0.0000 C 0 0 -12.5918 2.7091 0.0000 O 0 0 -10.4606 1.7327 0.0000 C 0 0 -9.6699 0.4580 0.0000 C 0 0 -8.1707 0.5054 0.0000 C 0 0 -7.4652 1.8235 0.0000 C 0 0 -8.2527 3.1022 0.0000 C 0 0 -9.7520 3.0548 0.0000 C 0 0 -5.9730 1.9836 0.0000 C 0 0 -4.9669 0.8711 0.0000 N 0 0 -3.6168 1.4950 0.0000 C 0 0 -3.7580 2.9756 0.0000 C 0 0 -5.2259 3.2843 0.0000 N 0 0 -2.6389 3.9757 0.0000 C 0 0 -1.1867 3.6217 0.0000 C 0 0 -0.1511 4.7069 0.0000 C 0 0 -0.5731 6.1463 0.0000 C 0 0 -2.0307 6.5006 0.0000 C 0 0 -3.0662 5.4154 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 2 0 12 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 2 0 28 29 1 0 21 29 2 0 M END > <mr_id> 4347423 > <SMI> NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 $$$$ abc_nine 32 34 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -5.2112 5.9836 0.0000 N 0 0 -6.5072 5.2269 0.0000 C 0 0 -6.5010 4.0269 0.0000 O 0 0 -7.8111 5.9701 0.0000 N 0 0 -9.1072 5.2134 0.0000 C 0 0 -10.4114 5.9543 0.0000 C 0 0 -11.7053 5.1953 0.0000 C 0 0 -11.6949 3.6953 0.0000 C 0 0 -12.7299 3.0882 0.0000 Cl 0 0 -10.3907 2.9543 0.0000 C 0 0 -9.0969 3.7133 0.0000 C 0 0 -10.3803 1.4536 0.0000 C 0 0 -11.4150 0.8457 0.0000 F 0 0 -9.3367 0.8611 0.0000 F 0 0 -10.3714 0.2536 0.0000 F 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 17 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 12 28 2 0 28 29 1 0 9 29 2 0 7 30 1 0 30 31 2 0 31 32 1 0 5 32 2 0 M END > <mr_id> 4255941 > <SMI> CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 $$$$ abc_ten 35 42 0 0 1 0 999 V2000 -1.9455 5.8387 0.0000 C 0 0 -2.5513 4.8029 0.0000 N 0 0 -1.8100 3.5000 0.0000 C 0 0 2 0 0 0 -0.2400 3.5200 0.0000 C 0 0 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 -1.0600 2.1800 0.0000 O 0 0 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 -3.0300 0.9300 0.0000 C 0 0 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 -4.1471 2.2892 0.0000 O 0 0 -4.7748 1.2665 0.0000 C 0 0 -0.9800 -0.7800 0.0000 N 0 0 -2.1300 -1.4600 0.0000 C 0 0 -3.3200 -0.7600 0.0000 C 0 0 -4.5500 -1.4800 0.0000 C 0 0 -4.5800 -2.7700 0.0000 C 0 0 -3.3400 -3.4700 0.0000 C 0 0 -2.1300 -2.7900 0.0000 C 0 0 0.2400 -2.7700 0.0000 C 0 0 1.4300 -3.4700 0.0000 C 0 0 1.7600 -4.9700 0.0000 C 0 0 3.2600 -5.0800 0.0000 N 0 0 3.8500 -3.6300 0.0000 C 0 0 4.9971 -3.2777 0.0000 O 0 0 2.6600 -2.7500 0.0000 C 0 0 2.6800 -1.4600 0.0000 C 0 0 3.7900 0.5600 0.0000 C 0 0 4.9600 1.2800 0.0000 C 0 0 4.9600 2.6300 0.0000 C 0 0 3.8100 3.2900 0.0000 C 0 0 2.6400 2.5900 0.0000 C 0 0 2.6400 1.2400 0.0000 C 0 0 1.4900 0.5400 0.0000 N 0 0 1.4500 -0.7600 0.0000 C 0 0 0.2400 -1.4400 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 3 9 1 0 9 10 1 6 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 20 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 2 0 32 33 1 0 5 33 1 0 33 34 1 0 26 34 2 0 34 35 1 0 12 35 1 0 19 35 2 0 M END > <mr_id> 66 > <SMI> CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 $$$$ abc_eleven 32 35 0 0 1 0 999 V2000 7.1381 -2.1568 0.0000 C 0 0 6.0456 -2.6531 0.0000 C 0 0 4.7409 -1.9129 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 F 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.2542 -4.2907 0.0000 C 0 0 3.6559 -5.3308 0.0000 C 0 0 5.7448 -4.1226 0.0000 C 0 0 6.7580 -5.2264 0.0000 C 0 0 6.3978 -6.3710 0.0000 O 0 0 8.2231 -4.9012 0.0000 N 0 0 9.2380 -6.0068 0.0000 C 0 0 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 11.0634 -4.5369 0.0000 O 0 0 11.7181 -6.7872 0.0000 C 0 0 13.1833 -6.4620 0.0000 N 0 0 14.1993 -7.5656 0.0000 C 0 0 15.6630 -7.2376 0.0000 C 0 0 16.1108 -5.8060 0.0000 O 0 0 15.0949 -4.7024 0.0000 C 0 0 13.6312 -5.0304 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 6 16 1 0 10 16 2 0 4 17 2 0 17 18 1 0 17 19 1 0 2 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 27 32 1 0 M END > <mr_id> 4362206 > <SMI> Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 $$$$